(xtalinfo- (-spacegroup 176 Hexagonal: P63/m) (-unitcell 941.8,941.8,688.3,90,90,120) (-currentview 6) (-data XTL) (-sourcefile ) (-) ) (view- (-n 0) (-name current) (atominfo- (-selected |Ca2'01|O1'07|O2'04|O3'01|O3'02*|O3'03|O3'05*|O4'01|) (-pt Ca2'01) (-center 1,Ca2'01) (-modified 1|O1'07,0.4840,0.1550,0.7500,|1|O2'04,0.4110,0.5340,0.7500,|1|O3'05*,0.0890,0.3480,0.9270,|1|O4'01,0.0000,0.0000,0.7500,|1|O3'03,0.3480,0.2590,1.0730,|1|O3'02*,0.3480,0.2590,0.4270,|1|O3'01,0.0890,0.3480,0.5730,||||) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 7 H3 H4 H5 17 H7 22 H14 H15 H16 31 H22 39 H27 H28 H30 40 H13 H29 H32 47 H39 49 H40 52 H43 H44 H46 53 H26 H45 H48 60 H52 63 H53 64 H57 H59 65 H56 H58 69 H64 73 H64 74 H65 76 H65 78 H70 H72 79 H68 H71 H77 80 H78 81 H78 83 H79 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2200) (-atomsize 50) (-envfactor 1.2) (-viewangles -175.634795398513, 39.8988285115395, 94.6172848013562) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata -1) (-structure % Use Options|Larger Environment % or increase the maximum distance % to check for more around this atom. (structure !Ca2'01 O3'01 O3'02 O3'03 O4'01 O3'05 O2'04 O1'07) (define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) ] ) (shape AX7?) (distance Ca2'01-O4'01 235.048)%d (distance Ca2'01-O2'04 235.269)%f (distance Ca2'01-O3'03 237.668)%c (distance Ca2'01-O3'02 237.668)%b (distance Ca2'01-O3'05 250.528)%e (distance Ca2'01-O3'01 250.528)%a (distance Ca2'01-O1'07 270.779)%g (angle O3'05-Ca2'01-O3'01 58.194)%ea (angle O1'07-Ca2'01-O3'03 71.032)%gc (angle O1'07-Ca2'01-O3'02 71.032)%gb (angle O2'04-Ca2'01-O3'05 73.366)%fe (angle O2'04-Ca2'01-O3'01 73.366)%fa (angle O3'05-Ca2'01-O3'03 79.266)%ec (angle O3'02-Ca2'01-O3'01 79.266)%ba (angle O3'05-Ca2'01-O4'01 82.095)%ed (angle O4'01-Ca2'01-O3'01 82.095)%da (angle O2'04-Ca2'01-O3'03 86.319)%fc (angle O2'04-Ca2'01-O3'02 86.319)%fb (angle O1'07-Ca2'01-O2'04 102.696)%gf (angle O4'01-Ca2'01-O3'03 102.753)%dc (angle O4'01-Ca2'01-O3'02 102.753)%db (angle O1'07-Ca2'01-O4'01 105.483)%gd (angle O3'05-Ca2'01-O3'02 136.346)%eb (angle O3'03-Ca2'01-O3'01 136.346)%ca (angle O3'03-Ca2'01-O3'02 138.594)%cb (angle O1'07-Ca2'01-O3'05 150.262)%ge (angle O1'07-Ca2'01-O3'01 150.262)%ga (angle O2'04-Ca2'01-O4'01 151.821)%fd ) ) ) (view- (-n 1) (-name pinwheel 1 from the top) (atominfo- (-selected |O2|Ca1'01|O1'01|O1'05|O1'07|O2'02|O2'06|O3'02*|O3'10*|O3'21*|) (-pt Ca1'01) (-center 1,Ca1'01) (-modified -1|O3'29|-1|O3'27|-1|O3'26|-1|O1'09|-1|P'08|-1|O3'24|-1|O3'23|-1|O3'22|1|O3'21*,0.9110,0.6520,0.4270,|-1|O3'20|-1|O2'08|1|O1'07,0.4840,0.1550,0.7500,|-1|Ca2'09|-1|Ca2'08|-1|P'07|-1|O3'19|-1|O3'18|-1|O3'17|-1|O2'07|1|O2'06,0.8770,0.4110,0.2500,|-1|O1'06|-1|Ca2'07|-1|Ca2'06|-1|P'05|-1|O3'13|-1|O3'11|1|O3'10*,0.7410,0.0890,0.4270,|-1|O2'05|1|O1'05,0.6710,0.5160,0.7500,|-1|Ca2'05|-1|Ca2'04|-1|O4'07|-1|O4'06|-1|O4'05|-1|O4'04|-1|O3'08|-1|O3'07|-1|O3'05|1|O2'02,0.5340,0.1230,0.2500,|-1|O1'03|-1|Ca2'03|-1|Ca1'05|-1|Ca1'04|-1|P'01|-1|O4'03|-1|O4'02|-1|O4'01|-1|O3'03|1|O3'02*,0.3480,0.2590,0.4270,|-1|O3'01|-1|O2'01|-1|O1'02|1|O1'01,0.8450,0.3290,0.7500,|-1|Ca2'02|-1|Ca2'01|-1|Ca1'03|-1|Ca1'02||) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 7 H3 H4 H5 17 H7 22 H14 H15 H16 31 H22 39 H27 H28 H30 40 H13 H29 H32 47 H39 49 H40 52 H43 H44 H46 53 H26 H45 H48 60 H52 63 H53 64 H57 H59 65 H56 H58 69 H64 73 H64 74 H65 76 H65 78 H70 H72 79 H68 H71 H77 80 H78 81 H78 83 H79 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2200) (-atomsize 50) (-envfactor 1.2) (-viewangles -90, 0, 0) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata -1) (-structure % Use Options|Larger Environment % or increase the maximum distance % to check for more around this atom. (structure !Ca1'01 O2 O1'01 O3'02 O2'02 O1'05 O3'10 O2'06 O1'07 O3'21) (define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) (O) (O) ] ) (shape AX9?) (distance Ca1'01-O1'07 241.421)%h (distance Ca1'01-O1'05 241.421)%e (distance Ca1'01-O1'01 241.421)%b (distance Ca1'01-O2'06 244.843)%g (distance Ca1'01-O2'02 244.843)%d (distance Ca1'01-O2 244.843)%a (distance Ca1'01-O3'10 276.689)%f (distance Ca1'01-O3'21 276.689)%i (distance Ca1'01-O3'02 276.689)%c (angle O3'10-Ca1'01-O2'02 55.682)%fd (angle O3'21-Ca1'01-O2'06 55.682)%ig (angle O3'02-Ca1'01-O2 55.682)%ca (angle O2'06-Ca1'01-O3'10 67.370)%gf (angle O2'02-Ca1'01-O3'02 67.370)%dc (angle O3'21-Ca1'01-O2 67.370)%ia (angle O1'07-Ca1'01-O3'02 69.462)%hc (angle O3'21-Ca1'01-O1'05 69.462)%ie (angle O3'10-Ca1'01-O1'01 69.462)%fb (angle O1'07-Ca1'01-O1'01 75.170)%hb (angle O1'07-Ca1'01-O1'05 75.170)%he (angle O1'05-Ca1'01-O1'01 75.170)%eb (angle O2'06-Ca1'01-O2'02 75.710)%gd (angle O2'06-Ca1'01-O2 75.710)%ga (angle O2'02-Ca1'01-O2 75.710)%da (angle O1'05-Ca1'01-O3'02 86.601)%ec (angle O1'07-Ca1'01-O3'10 86.601)%hf (angle O3'21-Ca1'01-O1'01 86.601)%ib (angle O1'07-Ca1'01-O2'02 92.304)%hd (angle O2'06-Ca1'01-O1'01 92.304)%gb (angle O1'05-Ca1'01-O2 92.304)%ea (angle O3'21-Ca1'01-O3'02 116.690)%ic (angle O3'21-Ca1'01-O3'10 116.690)%if (angle O3'10-Ca1'01-O3'02 116.690)%fc (angle O3'21-Ca1'01-O2'02 123.979)%id (angle O2'06-Ca1'01-O3'02 123.979)%gc (angle O3'10-Ca1'01-O2 123.979)%fa (angle O2'06-Ca1'01-O1'05 124.412)%ge (angle O2'02-Ca1'01-O1'01 124.412)%db (angle O1'07-Ca1'01-O2 124.412)%ha (angle O3'21-Ca1'01-O1'07 143.338)%ih (angle O3'10-Ca1'01-O1'05 143.338)%fe (angle O3'02-Ca1'01-O1'01 143.338)%cb (angle O1'05-Ca1'01-O2'02 153.820)%ed (angle O1'07-Ca1'01-O2'06 153.820)%hg (angle O1'01-Ca1'01-O2 153.820)%ba ) (-dotted -1) (-model (iga) 0 T (gib) 1 F T (ebi) 2 F F F T (bfg) 3 T (fbh) 1 F T (hbe) 1 F F F T (fhd) 1 F T (hcd) 3 F F F F T (dgf) 2 F F F F T (dag) 2 F F F T (aei) 3 T (eac) 1 F T (dca) 2 F F F T (che) 3 F F F F F ) (-view (scale 150) (offsetx -1.40) (offsety 6.46) (rotation -86) ) (-subunits (-selected +--) (-labelindex 1) (-thisunit 1) (-unit0 (scale 150) (offsetx -2.86) (offsety -1.27) (rotation -61) ) (-label0 CaO9 A) (-unit1 (scale 150) (offsetx -1.40) (offsety 6.46) (rotation -86) ) (-label1 CaO9 B) (-label2 Unit C) (-label3 Unit D) ) (-labels (title Molecular Origami of c:\origami\data\apatite.mo View pinwheel 1 from the top)) ) ) (view- (-n 2) (-name Pinwheel 2 from the top) (atominfo- (-selected |O1|Ca1'02*|O1'03|O1'06|O2'01|O2'04|O2'08|O3'01|O3'09|O3'20|) (-pt Ca1'02*) (-center 1,Ca1'02*) (-modified -1|O3'29|-1|O3'28|-1|O3'27|-1|P'09|-1|O3'25|-1|O3'23|-1|O3'21|1|O3'20,0.2590,0.9110,0.5730,|-1|O2'09|1|O2'08,0.4660,0.8770,0.7500,|-1|O1'08|-1|O1'07|-1|Ca2'09|-1|Ca2'08|-1|P'06|-1|O3'18|-1|O3'17|-1|O3'15|-1|O2'06|1|O1'06,0.1550,0.6710,0.2500,|-1|Ca2'07|-1|Ca2'06|-1|O3'14|-1|O3'12|-1|O3'10|1|O3'09,0.6520,0.7410,0.5730,|1|O2'04,0.4110,0.5340,0.7500,|-1|Ca2'05|-1|Ca2'04|-1|P'03|-1|P'02|-1|O4'07|-1|O4'06|-1|O4'05|-1|O4'04|-1|O3'08|-1|O3'07|-1|O3'06|-1|O3'04|-1|O2'03|-1|O2'02|-1|O1'04|1|O1'03,0.5160,0.8450,0.2500,|-1|Ca2'03|-1|Ca1'05|-1|Ca1'04|-1|O4'03|-1|O4'02|-1|O4'01|-1|O3'03|1|O3'01,0.0890,0.3480,0.5730,|1|O2'01,0.1230,0.5890,0.7500,|-1|O1'01|-1|Ca2'02|-1|Ca2'01|-1|Ca1'03|-1|Ca1'01||) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 7 H3 H4 H5 17 H7 22 H14 H15 H16 31 H22 39 H27 H28 H30 40 H13 H29 H32 47 H39 49 H40 52 H43 H44 H46 53 H26 H45 H48 60 H52 63 H53 64 H57 H59 65 H56 H58 69 H64 73 H64 74 H65 76 H65 78 H70 H72 79 H68 H71 H77 80 H78 81 H78 83 H79 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2200) (-atomsize 50) (-envfactor 1.2) (-viewangles -90, 0, 0) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata -1) (-structure % Use Options|Larger Environment % or increase the maximum distance % to check for more around this atom. (structure !Ca1'02 O1 O2'01 O3'01 O1'03 O2'04 O3'09 O1'06 O2'08 O3'20) (define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) (O) (O) ] ) (shape AX9?) (distance Ca1'02-O1'06 241.421)%g (distance Ca1'02-O1'03 241.421)%d (distance Ca1'02-O1 241.421)%a (distance Ca1'02-O2'04 244.843)%e (distance Ca1'02-O2'08 244.843)%h (distance Ca1'02-O2'01 244.843)%b (distance Ca1'02-O3'09 276.689)%f (distance Ca1'02-O3'20 276.689)%i (distance Ca1'02-O3'01 276.689)%c (angle O3'09-Ca1'02-O2'04 55.682)%fe (angle O3'20-Ca1'02-O2'08 55.682)%ih (angle O3'01-Ca1'02-O2'01 55.682)%cb (angle O2'08-Ca1'02-O3'09 67.370)%hf (angle O2'04-Ca1'02-O3'01 67.370)%ec (angle O3'20-Ca1'02-O2'01 67.370)%ib (angle O3'09-Ca1'02-O1'03 69.462)%fd (angle O3'20-Ca1'02-O1'06 69.462)%ig (angle O3'01-Ca1'02-O1 69.462)%ca (angle O1'06-Ca1'02-O1'03 75.170)%gd (angle O1'06-Ca1'02-O1 75.170)%ga (angle O1'03-Ca1'02-O1 75.170)%da (angle O2'08-Ca1'02-O2'01 75.710)%hb (angle O2'08-Ca1'02-O2'04 75.710)%he (angle O2'04-Ca1'02-O2'01 75.710)%eb (angle O3'20-Ca1'02-O1'03 86.601)%id (angle O1'06-Ca1'02-O3'01 86.601)%gc (angle O3'09-Ca1'02-O1 86.601)%fa (angle O1'06-Ca1'02-O2'01 92.304)%gb (angle O2'08-Ca1'02-O1'03 92.304)%hd (angle O2'04-Ca1'02-O1 92.304)%ea (angle O3'20-Ca1'02-O3'09 116.690)%if (angle O3'20-Ca1'02-O3'01 116.690)%ic (angle O3'09-Ca1'02-O3'01 116.690)%fc (angle O3'20-Ca1'02-O2'04 123.979)%ie (angle O2'08-Ca1'02-O3'01 123.979)%hc (angle O3'09-Ca1'02-O2'01 123.979)%fb (angle O2'08-Ca1'02-O1'06 124.412)%hg (angle O2'04-Ca1'02-O1'03 124.412)%ed (angle O2'01-Ca1'02-O1 124.412)%ba (angle O1'03-Ca1'02-O3'01 143.338)%dc (angle O1'06-Ca1'02-O3'09 143.338)%gf (angle O3'20-Ca1'02-O1 143.338)%ia (angle O1'06-Ca1'02-O2'04 153.820)%ge (angle O1'03-Ca1'02-O2'01 153.820)%db (angle O2'08-Ca1'02-O1 153.820)%ha ) (-dotted -1) (-model (ihd) 0 T (hib) 1 F T (gbi) 2 F F F T (beh) 3 T (ebc) 1 F T (gcb) 2 F F F T (cae) 3 F T (fea) 2 F F F F T (fhe) 2 F F F F T (fdh) 2 F F F T (dgi) 3 T (gda) 1 F T (fad) 2 F F F T (acg) 3 F F F F F ) (-view (scale 150) (offsetx 0.25) (offsety 6.78) (rotation -85) ) (-subunits (-selected +--) (-labelindex 1) (-thisunit 1) (-unit0 (scale 150) (offsetx -2.07) (offsety -1.67) (rotation -60) ) (-label0 CaO9 A') (-unit1 (scale 150) (offsetx 0.25) (offsety 6.78) (rotation -85) ) (-label1 CaO9 B') (-label2 Unit C) (-label3 Unit D) ) (-labels (title Molecular Origami of c:\origami\data\apatite.mo View Pinwheel 2 from the top)(label CaO9 B') (fontscale 1.0) /showboth T def ) ) ) (view- (-n 3) (-name PO4 [1]) (atominfo- (-selected |O1'09|O2'08|O3'20|O3'26*|P'08|) (-pt P'08) (-center 1,P'08) (-modified -1|O3'29|-1|O3'28|-1|O3'27|1|O3'26*,0.2590,0.9110,0.9270,|1|O1'09,0.4840,1.1550,0.7500,|-1|P'09|-1|O3'25|-1|O3'23|-1|O3'21|1|O3'20,0.2590,0.9110,0.5730,|-1|O2'09|1|O2'08,0.4660,0.8770,0.7500,|-1|O1'08|-1|O1'07|-1|Ca2'09|-1|Ca2'08|-1|P'06|-1|O3'18|-1|O3'17|-1|O3'15|-1|O2'06|-1|Ca2'07|-1|Ca2'06|-1|O3'14|-1|O3'13|-1|O3'12|-1|O3'10|-1|Ca2'05|-1|Ca2'04|-1|P'03|-1|P'02|-1|O4'07|-1|O4'06|-1|O4'05|-1|O4'04|-1|O3'08|-1|O3'07|-1|O3'06|-1|O3'04|-1|O2'03|-1|O2'02|-1|O1'04|-1|Ca2'03|-1|Ca1'05|-1|Ca1'04|-1|O4'03|-1|O4'02|-1|O4'01|-1|O3'03|-1|O1'01|-1|Ca2'02|-1|Ca2'01|-1|Ca1'03|-1|Ca1'01|) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 7 H3 H4 H5 17 H7 22 H14 H15 H16 31 H22 39 H27 H28 H30 40 H13 H29 H32 47 H39 49 H40 52 H43 H44 H46 53 H26 H45 H48 60 H52 63 H53 64 H57 H59 65 H56 H58 69 H64 73 H64 74 H65 76 H65 78 h70 h72 79 H68 H71 H77 80 h78 81 h78 83 H79 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2200) (-atomsize 50) (-envfactor 1.2) (-viewangles 156.528990857315, 82.0295796164464, 98.661292931108) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata -1) (-structure % Use Options|Larger Environment % or increase the maximum distance % to check for more around this atom. (structure !P'08 O2'08 O3'20 O1'09 O3'26) (define ElementNames [ (P) (O) (O) (O) (O) ] ) (shape tetrahedral) (distance P'08-O3'26 151.327)%d (distance P'08-O3'20 151.327)%b (distance P'08-O1'09 153.114)%c (distance P'08-O2'08 154.171)%a (angle O3'26-P'08-O2'08 106.752)%da (angle O3'20-P'08-O2'08 106.752)%ba (angle O3'26-P'08-O3'20 107.235)%db (angle O1'09-P'08-O2'08 111.348)%ca (angle O3'26-P'08-O1'09 112.207)%dc (angle O1'09-P'08-O3'20 112.207)%cb ) (-dotted -1) (-model (dba) 0 T (cbd) 2 T (bca) 1 F F F F T (acd) 2 F F F F F ) (-view (scale 150) (offsetx -0.08) (offsety -1.91) (rotation 69) ) (-subunits (-selected ---) (-labelindex 1) (-thisunit 0) (-unit0 (scale 150) (offsetx -0.08) (offsety -1.91) (rotation 69) ) (-label0 PO4) (-label1 Unit B) (-label2 Unit C) (-label3 Unit D) ) (-labels (title Molecular Origami of c:\origami\data\apatite.mo View PO4 [1])(label PO4 A) (fontscale 1.0) /showboth T def ) ) ) (view- (-n 4) (-name PO4 [2]) (atominfo- (-selected |O1'03|O2'05|O3'11|O3'19*|P'05|) (-pt P'05) (-center 2,P'05) (-modified -1|O3'29|-1|O3'28|-1|O3'27|-1|P'09|-1|O3'25|-1|O3'23|-1|O3'21|-1|O2'09|-1|O1'08|-1|O1'07|-1|Ca2'09|-1|Ca2'08|-1|P'06|1|O3'19*,0.7410,1.0890,0.4270,|-1|O3'18|-1|O3'17|-1|O3'15|-1|O2'06|-1|Ca2'07|-1|Ca2'06|-1|O3'14|-1|O3'12|1|O3'11,0.7410,1.0890,0.0730,|-1|O3'10|1|O2'05,0.5340,1.1230,0.2500,|-1|Ca2'05|-1|Ca2'04|-1|P'03|-1|P'02|-1|O4'07|-1|O4'06|-1|O4'05|-1|O4'04|-1|O3'08|-1|O3'07|-1|O3'06|-1|O3'04|-1|O2'03|-1|O2'02|-1|O1'04|1|O1'03,0.5160,0.8450,0.2500,|-1|Ca2'03|-1|Ca1'05|-1|Ca1'04|-1|O4'03|-1|O4'02|-1|O4'01|-1|O3'03|-1|O1'01|-1|Ca2'02|-1|Ca2'01|-1|Ca1'03|-1|Ca1'01|) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 7 H3 H4 H5 17 H7 22 H14 H15 H16 31 H22 39 H27 H28 H30 40 H13 H29 H32 47 H39 49 H40 52 H43 H44 H46 53 h26 h45 h48 60 H52 63 h53 64 H57 H59 65 H56 H58 69 H64 73 H64 74 H65 76 H65 78 H70 H72 79 H68 H71 H77 80 H78 81 H78 83 H79 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2200) (-atomsize 50) (-envfactor 1.2) (-viewangles 160.818964883096, 63.7220032658818, 106.646612303862) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata -1) (-structure % Use Options|Larger Environment % or increase the maximum distance % to check for more around this atom. (structure !P'05 O1'03 O2'05 O3'11 O3'19) (define ElementNames [ (P) (O) (O) (O) (O) ] ) (shape tetrahedral) (distance P'05-O3'19 151.327)%d (distance P'05-O3'11 151.327)%c (distance P'05-O1'03 153.114)%a (distance P'05-O2'05 154.171)%b (angle O3'19-P'05-O2'05 106.752)%db (angle O3'11-P'05-O2'05 106.752)%cb (angle O3'19-P'05-O3'11 107.235)%dc (angle O2'05-P'05-O1'03 111.348)%ba (angle O3'19-P'05-O1'03 112.207)%da (angle O3'11-P'05-O1'03 112.207)%ca ) ) ) (view- (-n 5) (-name CaO7) (atominfo- (-selected |Ca2|O3|O4|O1'06'b|O2'02|O3'02*|O3'25|O3'29*|) (-pt Ca2) (-center 1,Ca2) (-modified 1|O1'06'b,0.1550,-0.3290,0.2500|1|O3'29*,0.2590,-0.0890,-0.0730,|1|O3'25,0.2590,-0.0890,0.5730,|1|O2'02,0.5340,0.1230,0.2500,|1|O3'02*,0.3480,0.2590,0.4270,|1|O4,0,0,1/4,||) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 5 h2 6 h2 16 H11 17 h2 H11 18 H11 19 H11 21 H12 25 H3 H6 H16 28 h2 31 H11 34 H25 41 H13 H33 H35 42 H20 H30 H32 44 H11 45 H12 47 H41 H42 51 H42 54 H4 H26 H37 H46 55 H38 H46 H50 56 H12 57 H42 58 H25 59 H54 60 H55 62 H54 63 H55 66 H29 H38 H43 67 H15 H36 H61 68 H11 70 H55 71 H41 72 H12 H67 73 H54 H66 75 H66 76 H67 77 h2 81 H67 82 H12 84 h2 85 h2 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2200) (-atomsize 50) (-envfactor 1.2) (-viewangles 170.762284239315, 56.5210068367411, 88.8198650688595) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata -1) (-structure % Use Options|Larger Environment % or increase the maximum distance % to check for more around this atom. (structure !Ca2 O3 O4 O3'02 O2'02 O3'25 O3'29 O1'06'b) (define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) ] ) (shape AX7?) (distance Ca2-O4 235.048)%b (distance Ca2-O2'02 235.269)%d (distance Ca2-O3'29 237.668)%f (distance Ca2-O3'25 237.668)%e (distance Ca2-O3'02 250.528)%c (distance Ca2-O3 250.528)%a (distance Ca2-O1'06'b 270.779)%g (angle O3'02-Ca2-O3 58.194)%ca (angle O1'06'b-Ca2-O3'29 71.032)%gf (angle O1'06'b-Ca2-O3'25 71.032)%ge (angle O2'02-Ca2-O3'02 73.366)%dc (angle O2'02-Ca2-O3 73.366)%da (angle O3'25-Ca2-O3'02 79.266)%ec (angle O3'29-Ca2-O3 79.266)%fa (angle O3'02-Ca2-O4 82.095)%cb (angle O4-Ca2-O3 82.095)%ba (angle O3'29-Ca2-O2'02 86.319)%fd (angle O3'25-Ca2-O2'02 86.319)%ed (angle O1'06'b-Ca2-O2'02 102.696)%gd (angle O3'29-Ca2-O4 102.753)%fb (angle O3'25-Ca2-O4 102.753)%eb (angle O1'06'b-Ca2-O4 105.483)%gb (angle O3'29-Ca2-O3'02 136.346)%fc (angle O3'25-Ca2-O3 136.346)%ea (angle O3'29-Ca2-O3'25 138.594)%fe (angle O1'06'b-Ca2-O3'02 150.262)%gc (angle O1'06'b-Ca2-O3 150.262)%ga (angle O2'02-Ca2-O4 151.821)%db ) (-dotted -1) (-model (cab) 0 T (acd) 1 F T (edc) 2 F F F T (dfa) 3 T (fdg) 1 F F T (gbf) 3 F F F F F T (fba) 2 F F F T (bec) 3 T (ebg) 1 F F T (gde) 3 F F F F F ) (-view (scale 150) (offsetx -1.54) (offsety -1.99) (rotation -80) ) (-subunits (-selected +--) (-labelindex 1) (-thisunit 0) (-unit0 (scale 150) (offsetx -1.54) (offsety -1.99) (rotation -80) ) (-label0 CaO7 A) (-unit1 (scale 150) (offsetx 1.20) (offsety 6.12) (rotation -80) ) (-label1 CaO7 B) (-label2 Unit C) (-label3 Unit D) ) (-labels (title Molecular Origami of c:\origami\data\apatite.mo View CaO7)) ) ) (view- (-n 6) (-name CaO7 [2]) (atominfo- (-selected |Ca2'01|O1'07|O2'04|O3'01|O3'02*|O3'03|O3'05*|O4'01|) (-pt Ca2'01) (-center 1,Ca2'01) (-modified 1|O1'07,0.4840,0.1550,0.7500,|1|O2'04,0.4110,0.5340,0.7500,|1|O3'05*,0.0890,0.3480,0.9270,|1|O4'01,0.0000,0.0000,0.7500,|1|O3'03,0.3480,0.2590,1.0730,|1|O3'02*,0.3480,0.2590,0.4270,|1|O3'01,0.0890,0.3480,0.5730,|) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 3 H1 H1 8 H4 H4 9 H3 H3 13 H8 H8 15 H9 H10 H9 H10 16 H9 H9 17 H8 H8 23 H13 H18 H13 H18 24 H4 H5 H4 H5 26 H1 H9 H1 H9 28 H8 H24 H8 H24 30 H24 H24 31 H10 H10 33 H23 H23 34 H1 H1 43 H8 H23 H8 H23 44 H9 H10 H9 H10 46 H9 H9 47 H8 H8 56 H1 H9 H1 H9 57 H8 H24 H8 H24 59 H24 H24 60 H10 H10 62 H1 H1 68 H8 H23 H8 H23 70 H9 H10 H9 H10 72 H9 H9 73 H8 H8 75 H23 H23 81 H10 H10 82 H1 H1 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2200) (-atomsize 25) (-envfactor 1.2) (-viewangles 159.789433107584, 20.514456319605, 111.458023859907) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata -1) (-structure % Use Options|Larger Environment % or increase the maximum distance % to check for more around this atom. (structure !Ca2'01 O3'01 O3'02 O3'03 O4'01 O3'05 O2'04 O1'07) (define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) ] ) (shape AX7?) (distance Ca2'01-O4'01 235.048)%d (distance Ca2'01-O2'04 235.269)%f (distance Ca2'01-O3'03 237.668)%c (distance Ca2'01-O3'02 237.668)%b (distance Ca2'01-O3'05 250.528)%e (distance Ca2'01-O3'01 250.528)%a (distance Ca2'01-O1'07 270.779)%g (angle O3'05-Ca2'01-O3'01 58.194)%ea (angle O1'07-Ca2'01-O3'03 71.032)%gc (angle O1'07-Ca2'01-O3'02 71.032)%gb (angle O2'04-Ca2'01-O3'05 73.366)%fe (angle O2'04-Ca2'01-O3'01 73.366)%fa (angle O3'05-Ca2'01-O3'03 79.266)%ec (angle O3'02-Ca2'01-O3'01 79.266)%ba (angle O3'05-Ca2'01-O4'01 82.095)%ed (angle O4'01-Ca2'01-O3'01 82.095)%da (angle O2'04-Ca2'01-O3'03 86.319)%fc (angle O2'04-Ca2'01-O3'02 86.319)%fb (angle O1'07-Ca2'01-O2'04 102.696)%gf (angle O4'01-Ca2'01-O3'03 102.753)%dc (angle O4'01-Ca2'01-O3'02 102.753)%db (angle O1'07-Ca2'01-O4'01 105.483)%gd (angle O3'05-Ca2'01-O3'02 136.346)%eb (angle O3'03-Ca2'01-O3'01 136.346)%ca (angle O3'03-Ca2'01-O3'02 138.594)%cb (angle O1'07-Ca2'01-O3'05 150.262)%ge (angle O1'07-Ca2'01-O3'01 150.262)%ga (angle O2'04-Ca2'01-O4'01 151.821)%fd ) (-dotted -1) (-model (ead) 0 T (aef) 1 F T (cfe) 2 F F F T (fba) 3 T (bfg) 1 F F T (gdb) 3 F F F F F T (bda) 2 F F F T (dce) 3 T (cdg) 1 F F T (gfc) 3 F F F F F) (-view (scale 150) (offsetx -1.96) (offsety -1.02) (rotation -60) ) (-subunits (-selected +--) (-labelindex 1) (-thisunit 0) (-unit0 (scale 150) (offsetx -1.96) (offsety -1.02) (rotation -60) ) (-label0 CaO7 A) (-unit1 (scale 150) (offsetx 2.91) (offsety 5.24) (rotation -60) ) (-label1 CaO7 B) (-label2 Unit C) (-label3 Unit D) ) (-labels (title Molecular Origami of c:\origami\data\apatite.mo View CaO7 [2])) ) ) (view- (-n 7) (-name view showing planes of symmetry) (atominfo- (-selected |Ca1|) (-pt Ca1) (-center 2,Ca1) (-modified ) (-1 Ca1,1/3,2/3,u, (u=.001)) (-2 Ca2,u,v,1/4, (u=.246) (v=-.007)) (-3 O1,u,v,1/4, (u=.329) (v=.484)) (-4 O2,u,v,1/4, (u=.589) (v=.466)) (-5 O3,x,y,z, (x=.348) (y=.259) (z=.073)) (-6 O4,0,0,1/4,) (-7 P,u,v,1/4, (u=.4) (v=.369)) (-natoms 7) ) (bondinfo- 3 H1 8 H4 9 H3 13 H8 15 H9 H10 16 H9 17 H8 23 H13 H18 24 H4 H5 26 H1 H9 28 H8 H24 30 H24 31 H10 33 H23 34 H1 43 H8 H23 44 H9 H10 46 H9 47 H8 56 H1 H9 57 H8 H24 59 H24 60 H10 62 H1 68 H8 H23 70 H9 H10 72 H9 73 H8 75 H23 81 H10 82 H1 ) (atomoptions- (-include all) (-maxdist 300) ) (viewoptions- (-scale 2090) (-atomsize 25) (-envfactor 1.2) (-viewangles 140.621434780258, 97.6931204904452, -90.2531357944178) (-showunitcell -1) (-showselectedonly 0) (-showbonds -1) (-showatoms -1) (-applysymmetry -1) ) (modelinfo- (-havelibrarydata 0) ) )