# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov  4 12:24:25 2020
#
#   Inital geometry file: a 220 line input string
#   Ligand name: S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 3-oxobutanethioate (non-preferred name)
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
CAA        CAA 'S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 3-oxobutanethioate (non-preferred name)' ligand 90 54 .
2020-11-04 2020-11-04
;
CIF prepared directly in eLBOW
;
#
data_comp_CAA
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CAA         N1A    N   N      0    .       5.0080    1.1060  -11.4150
CAA         C2A    C   CR16   0    .       4.0720    2.0300  -11.3010
CAA         N3A    N   N      0    .       3.1000    1.9460  -10.4170
CAA         C4A    C   CR56   0    .       3.0200    0.9050   -9.5950
CAA         C5A    C   CR56   0    .       3.9970   -0.1020   -9.6720
CAA         C6A    C   CR6    0    .       5.0140    0.0320  -10.6320
CAA         N6A    N   NH2    0    .       6.0000   -0.9300  -10.7590
CAA         N7A    N   N      0    .       3.6900   -1.0280   -8.7330
CAA         C8A    C   CR15   0    .       2.6160   -0.6600   -8.0960
CAA         N9A    N   NR5    0    .       2.1670    0.5280   -8.5880
CAA         C1B    C   CH1    0    .       0.9860    1.2650   -8.1310
CAA         C2B    C   CH1    0    .      -0.2890    0.7560   -8.8470
CAA         O2B    O   OH1    0    .      -0.4750    1.4250  -10.0960
CAA         C3B    C   CH1    0    .      -1.4040    1.1440   -7.8410
CAA         O3B    O   O2     0    .      -2.0230    2.3720   -8.2290
CAA         P3B    P   P      0    .      -3.5890    2.0600   -8.4310
CAA         O7A    O   O      0    .      -4.1610    1.5630   -7.1600
CAA         O8A    O   OP    -1    .      -4.3520    3.4080   -8.8720
CAA         O9A    O   OP    -1    .      -3.7710    0.9420   -9.5750
CAA         C4B    C   CH1    0    .      -0.6580    1.3080   -6.5020
CAA         O4B    O   O2     0    .       0.7240    0.9910   -6.7390
CAA         C5B    C   CH2    0    .      -1.2400    0.3490   -5.4620
CAA         O5B    O   O2     0    .      -0.5380    0.5030   -4.2270
CAA         P1A    P   P      0    .      -1.1990   -0.5290   -3.1840
CAA         O1A    O   O      0    .      -2.6340   -0.2090   -3.0150
CAA         O2A    O   OP    -1    .      -1.0470   -2.0310   -3.7450
CAA         O3A    O   O2     0    .      -0.4520   -0.4090   -1.7620
CAA         P2A    P   P      0    .      -1.1600   -1.4640   -0.7740
CAA         O4A    O   O      0    .      -2.5960   -1.1290   -0.6420
CAA         O5A    O   OP    -1    .      -1.0090   -2.9490   -1.3750
CAA         O6A    O   O2     0    .      -0.4590   -1.3970    0.6730
CAA         CBP    C   CT     0    .      -0.5070   -2.3370    2.8990
CAA         CCP    C   CH2    0    .      -1.1280   -2.3500    1.5010
CAA         CDP    C   CH3    0    .      -0.6520   -0.9420    3.5090
CAA         CEP    C   CH3    0    .       0.9760   -2.6990    2.8010
CAA         CAP    C   CH1    0    .      -1.2240   -3.3580    3.7850
CAA         OAP    O   OH1    0    .      -1.1880   -4.6420    3.1580
CAA         C9P    C   C      0    .      -0.5340   -3.4330    5.1230
CAA         O9P    O   O      0    .       0.1580   -4.3900    5.3950
CAA         N8P    N   NH1    0    .      -0.6880   -2.4370    6.0170
CAA         C7P    C   CH2    0    .      -0.0020   -2.5000    7.3100
CAA         C6P    C   CH2    0    .      -0.3440   -1.2540    8.1310
CAA         C5P    C   C      0    .       0.3610   -1.3200    9.4610
CAA         O5P    O   O      0    .       1.0670   -2.2690    9.7260
CAA         N4P    N   NH1    0    .       0.2070   -0.3230   10.3550
CAA         C3P    C   CH2    0    .       0.8930   -0.3870   11.6480
CAA         C2P    C   CH2    0    .       0.5510    0.8580   12.4680
CAA         S1P    S   S2     0    .       1.3980    0.7790   14.0660
CAA         C1     C   C      0    .       0.8600    2.2480   14.7600
CAA         O1     O   O      0    .       0.1110    2.9740   14.1400
CAA         C2     C   CH2    0    .       1.3150    2.6400   16.1420
CAA         C3     C   C      0    .       0.7030    3.9650   16.5170
CAA         O3     O   O      0    .      -0.0270    4.5330   15.7410
CAA         C4     C   CH3    0    .       1.0030    4.5810   17.8590
CAA         H2A    H   HCR6   0    .       4.1050    2.8870  -11.9570
CAA        H61A    H   HNH2   0    .       6.6970   -0.8260  -11.4250
CAA        H62A    H   HNH2   0    .       5.9930   -1.7100  -10.1820
CAA         H8A    H   HCR5   0    .       2.1500   -1.2140   -7.2950
CAA         H1B    H   HCH1   0    .       1.1170    2.3350   -8.2940
CAA         H2B    H   HCH1   0    .      -0.2510   -0.3240   -8.9890
CAA        HO2A    H   HOH1   0    .       0.2940    1.2170  -10.6420
CAA         H3B    H   HCH1   0    .      -2.1470    0.3500   -7.7680
CAA         H4B    H   HCH1   0    .      -0.7480    2.3350   -6.1510
CAA        H51A    H   HCH2   0    .      -1.1350   -0.6760   -5.8140
CAA        H52A    H   HCH2   0    .      -2.2950    0.5750   -5.3100
CAA        H121    H   HCH2   0    .      -1.0250   -3.3450    1.0660
CAA        H122    H   HCH2   0    .      -2.1850   -2.0920    1.5710
CAA        H131    H   HCH3   0    .      -1.7050   -0.7360    3.7000
CAA        H132    H   HCH3   0    .      -0.0970   -0.8950    4.4450
CAA        H133    H   HCH3   0    .      -0.2570   -0.1990    2.8150
CAA        H141    H   HCH3   0    .       1.0790   -3.6940    2.3670
CAA        H142    H   HCH3   0    .       1.4860   -1.9720    2.1700
CAA        H143    H   HCH3   0    .       1.4180   -2.6900    3.7970
CAA         H10    H   HCH1   0    .      -2.2600   -3.0520    3.9270
CAA         HO1    H   HOH1   0    .      -0.2550   -4.8740    3.0510
CAA         HN8    H   HNH1   0    .      -1.2530   -1.6770    5.8050
CAA         H71    H   HCH2   0    .       1.0740   -2.5450    7.1490
CAA         H72    H   HCH2   0    .      -0.3260   -3.3900    7.8500
CAA         H61    H   HCH2   0    .      -1.4210   -1.2100    8.2920
CAA         H62    H   HCH2   0    .      -0.0200   -0.3640    7.5910
CAA         HN4    H   HNH1   0    .      -0.3570    0.4350   10.1420
CAA         H31    H   HCH2   0    .       1.9700   -0.4320   11.4860
CAA         H32    H   HCH2   0    .       0.5690   -1.2770   12.1870
CAA         H21    H   HCH2   0    .      -0.5250    0.9030   12.6300
CAA         H22    H   HCH2   0    .       0.8750    1.7480   11.9290
CAA        H2'1    H   HCH2   0    .       2.4020    2.7250   16.1560
CAA        H2'2    H   HCH2   0    .       1.0010    1.8790   16.8580
CAA        H4'1    H   HCH3   0    .       0.4750    5.5310   17.9490
CAA        H4'2    H   HCH3   0    .       0.6750    3.9070   18.6500
CAA        H4'3    H   HCH3   0    .       2.0750    4.7520   17.9490
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
CAA   N1A     C2A   aromatic      1.334 0.020     1.334
CAA   N1A     C6A   aromatic      1.350 0.011     1.350
CAA   C2A     N3A   aromatic      1.334 0.010     1.334
CAA   C2A     H2A   single        0.930 0.011     1.080
CAA   N3A     C4A   aromatic      1.338 0.011     1.338
CAA   C4A     C5A   aromatic      1.388 0.012     1.388
CAA   C4A     N9A   aromatic      1.374 0.011     1.374
CAA   C5A     C6A   aromatic      1.409 0.010     1.409
CAA   C5A     N7A   aromatic      1.387 0.010     1.387
CAA   C6A     N6A   single        1.337 0.010     1.337
CAA   N6A    H61A   single        0.860 0.014     1.020
CAA   N6A    H62A   single        0.860 0.014     1.020
CAA   N7A     C8A   aromatic      1.310 0.014     1.310
CAA   C8A     N9A   aromatic      1.370 0.010     1.370
CAA   C8A     H8A   single        0.930 0.010     1.080
CAA   N9A     C1B   single        1.459 0.010     1.459
CAA   C1B     C2B   single        1.531 0.012     1.531
CAA   C1B     O4B   single        1.416 0.014     1.416
CAA   C1B     H1B   single        0.970 0.011     1.090
CAA   C2B     O2B   single        1.423 0.011     1.423
CAA   C2B     C3B   single        1.527 0.012     1.527
CAA   C2B     H2B   single        0.970 0.012     1.090
CAA   O2B    HO2A   single        0.850 0.012     0.980
CAA   C3B     O3B   single        1.444 0.012     1.444
CAA   C3B     C4B   single        1.527 0.010     1.527
CAA   C3B     H3B   single        0.970 0.015     1.090
CAA   O3B     P3B   single        1.572 0.015     1.572
CAA   P3B     O7A   deloc         1.491 0.020     1.491
CAA   P3B     O8A   deloc         1.533 0.032     1.533
CAA   P3B     O9A   deloc         1.533 0.028     1.533
CAA   C4B     O4B   single        1.444 0.028     1.444
CAA   C4B     C5B   single        1.508 0.011     1.508
CAA   C4B     H4B   single        0.970 0.011     1.090
CAA   C5B     O5B   single        1.443 0.011     1.443
CAA   C5B    H51A   single        0.970 0.015     1.090
CAA   C5B    H52A   single        0.970 0.015     1.090
CAA   O5B     P1A   single        1.579 0.015     1.579
CAA   P1A     O1A   deloc         1.477 0.010     1.477
CAA   P1A     O2A   deloc         1.529 0.022     1.529
CAA   P1A     O3A   single        1.592 0.030     1.592
CAA   O3A     P2A   single        1.592 0.011     1.592
CAA   P2A     O4A   deloc         1.477 0.011     1.477
CAA   P2A     O5A   deloc         1.529 0.022     1.529
CAA   P2A     O6A   single        1.579 0.030     1.579
CAA   O6A     CCP   single        1.436 0.010     1.436
CAA   CBP     CCP   single        1.525 0.014     1.525
CAA   CBP     CDP   single        1.533 0.010     1.533
CAA   CBP     CEP   single        1.533 0.013     1.533
CAA   CBP     CAP   single        1.550 0.013     1.550
CAA   CCP    H121   single        0.970 0.010     1.090
CAA   CCP    H122   single        0.970 0.010     1.090
CAA   CDP    H131   single        0.970 0.010     1.090
CAA   CDP    H132   single        0.970 0.010     1.090
CAA   CDP    H133   single        0.970 0.010     1.090
CAA   CEP    H141   single        0.970 0.010     1.090
CAA   CEP    H142   single        0.970 0.010     1.090
CAA   CEP    H143   single        0.970 0.010     1.090
CAA   CAP     OAP   single        1.418 0.010     1.418
CAA   CAP     C9P   single        1.522 0.015     1.522
CAA   CAP     H10   single        0.970 0.010     1.090
CAA   OAP     HO1   single        0.850 0.010     0.980
CAA   C9P     O9P   double        1.227 0.010     1.227
CAA   C9P     N8P   single        1.333 0.013     1.333
CAA   N8P     C7P   single        1.456 0.012     1.456
CAA   N8P     HN8   single        0.860 0.011     1.020
CAA   C7P     C6P   single        1.515 0.011     1.515
CAA   C7P     H71   single        0.970 0.021     1.090
CAA   C7P     H72   single        0.970 0.021     1.090
CAA   C6P     C5P   single        1.509 0.021     1.509
CAA   C6P     H61   single        0.970 0.012     1.090
CAA   C6P     H62   single        0.970 0.012     1.090
CAA   C5P     O5P   double        1.228 0.012     1.228
CAA   C5P     N4P   single        1.331 0.012     1.331
CAA   N4P     C3P   single        1.456 0.011     1.456
CAA   N4P     HN4   single        0.860 0.011     1.020
CAA   C3P     C2P   single        1.517 0.011     1.517
CAA   C3P     H31   single        0.970 0.010     1.090
CAA   C3P     H32   single        0.970 0.010     1.090
CAA   C2P     S1P   single        1.818 0.010     1.818
CAA   C2P     H21   single        0.970 0.019     1.090
CAA   C2P     H22   single        0.970 0.019     1.090
CAA   S1P     C1    single        1.761 0.019     1.761
CAA   C1      O1    double        1.204 0.015     1.204
CAA   C1      C2    single        1.507 0.014     1.507
CAA   C2      C3    single        1.499 0.014     1.499
CAA   C2     H2'1   single        0.970 0.034     1.090
CAA   C2     H2'2   single        0.970 0.034     1.090
CAA   C3      O3    double        1.209 0.034     1.209
CAA   C3      C4    single        1.494 0.010     1.494
CAA   C4     H4'1   single        0.970 0.011     1.090
CAA   C4     H4'2   single        0.970 0.011     1.090
CAA   C4     H4'3   single        0.970 0.011     1.090
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CAA   C6A     N1A     C2A         118.58 1.047
CAA   H2A     C2A     N3A         115.66 3.000
CAA   H2A     C2A     N1A         115.66 3.000
CAA   N3A     C2A     N1A         128.69 1.000
CAA   C4A     N3A     C2A         112.03 2.344
CAA   N9A     C4A     C5A         105.76 1.000
CAA   N9A     C4A     N3A         127.04 1.148
CAA   C5A     C4A     N3A         126.80 1.000
CAA   N7A     C5A     C6A         132.07 1.184
CAA   N7A     C5A     C4A         110.69 1.000
CAA   C6A     C5A     C4A         116.99 1.000
CAA   N6A     C6A     C5A         123.59 1.076
CAA   N6A     C6A     N1A         118.11 1.227
CAA   C5A     C6A     N1A         117.60 1.000
CAA  H62A     N6A    H61A         119.99 3.000
CAA  H62A     N6A     C6A         119.95 3.000
CAA  H61A     N6A     C6A         120.05 3.000
CAA   C8A     N7A     C5A         103.68 1.000
CAA   H8A     C8A     N9A         122.96 3.000
CAA   H8A     C8A     N7A         122.96 3.000
CAA   N9A     C8A     N7A         114.08 1.000
CAA   C1B     N9A     C8A         126.78 1.942
CAA   C1B     N9A     C4A         126.88 1.798
CAA   C8A     N9A     C4A         105.72 1.000
CAA   H1B     C1B     O4B         126.74 3.000
CAA   H1B     C1B     C2B         126.74 3.000
CAA   O4B     C1B     C2B         106.53 1.175
CAA   H1B     C1B     N9A         126.74 3.000
CAA   O4B     C1B     N9A         108.36 1.260
CAA   C2B     C1B     N9A         114.08 1.531
CAA   H2B     C2B     C3B         124.52 3.000
CAA   H2B     C2B     O2B         124.52 3.000
CAA   C3B     C2B     O2B         110.96 2.888
CAA   H2B     C2B     C1B         124.52 3.000
CAA   C3B     C2B     C1B         100.55 1.117
CAA   O2B     C2B     C1B         110.58 2.794
CAA  HO2A     O2B     C2B         106.84 3.000
CAA   H3B     C3B     C4B         125.25 3.000
CAA   H3B     C3B     O3B         125.25 3.000
CAA   C4B     C3B     O3B         109.50 1.711
CAA   H3B     C3B     C2B         125.25 3.000
CAA   C4B     C3B     C2B         103.03 1.280
CAA   O3B     C3B     C2B         109.83 2.877
CAA   P3B     O3B     C3B         121.12 1.000
CAA   O9A     P3B     O8A         108.70 2.785
CAA   O9A     P3B     O7A         113.32 2.534
CAA   O8A     P3B     O7A         113.32 2.534
CAA   O9A     P3B     O3B         107.65 1.940
CAA   O8A     P3B     O3B         107.65 1.940
CAA   O7A     P3B     O3B         107.97 1.000
CAA   H4B     C4B     C5B         125.23 3.000
CAA   H4B     C4B     O4B         125.23 3.000
CAA   C5B     C4B     O4B         109.53 1.437
CAA   H4B     C4B     C3B         125.23 3.000
CAA   C5B     C4B     C3B         114.98 2.006
CAA   O4B     C4B     C3B         104.61 1.570
CAA   C4B     O4B     C1B         109.40 1.607
CAA  H52A     C5B    H51A         109.50 3.000
CAA  H52A     C5B     O5B         109.44 3.000
CAA  H51A     C5B     O5B         109.48 3.000
CAA  H52A     C5B     C4B         109.46 3.000
CAA  H51A     C5B     C4B         109.49 3.000
CAA   O5B     C5B     C4B         108.83 2.328
CAA   P1A     O5B     C5B         121.27 1.000
CAA   O3A     P1A     O2A         106.94 1.880
CAA   O3A     P1A     O1A         111.24 2.719
CAA   O2A     P1A     O1A         114.42 3.527
CAA   O3A     P1A     O5B         102.67 2.380
CAA   O2A     P1A     O5B         108.07 2.651
CAA   O1A     P1A     O5B         110.65 3.490
CAA   P2A     O3A     P1A         136.83 1.000
CAA   O6A     P2A     O5A         108.07 2.651
CAA   O6A     P2A     O4A         110.65 3.490
CAA   O5A     P2A     O4A         114.42 3.527
CAA   O6A     P2A     O3A         102.67 2.380
CAA   O5A     P2A     O3A         106.94 1.880
CAA   O4A     P2A     O3A         111.24 2.719
CAA   CCP     O6A     P2A         106.82 3.000
CAA   CAP     CBP     CEP         108.75 1.652
CAA   CAP     CBP     CDP         108.75 1.652
CAA   CEP     CBP     CDP         109.05 1.521
CAA   CAP     CBP     CCP         109.47 3.000
CAA   CEP     CBP     CCP         108.47 1.288
CAA   CDP     CBP     CCP         108.47 1.288
CAA  H122     CCP    H121         109.45 3.000
CAA  H122     CCP     CBP         109.44 3.000
CAA  H121     CCP     CBP         109.50 3.000
CAA  H122     CCP     O6A         109.47 3.000
CAA  H121     CCP     O6A         109.46 3.000
CAA   CBP     CCP     O6A         109.50 3.000
CAA  H133     CDP    H132         109.44 3.000
CAA  H133     CDP    H131         109.43 3.000
CAA  H132     CDP    H131         109.49 3.000
CAA  H133     CDP     CBP         109.46 3.000
CAA  H132     CDP     CBP         109.50 3.000
CAA  H131     CDP     CBP         109.51 3.000
CAA  H143     CEP    H142         109.51 3.000
CAA  H143     CEP    H141         109.45 3.000
CAA  H142     CEP    H141         109.52 3.000
CAA  H143     CEP     CBP         109.43 3.000
CAA  H142     CEP     CBP         109.45 3.000
CAA  H141     CEP     CBP         109.45 3.000
CAA   H10     CAP     C9P         124.86 3.000
CAA   H10     CAP     OAP         124.86 3.000
CAA   C9P     CAP     OAP         110.28 1.000
CAA   H10     CAP     CBP         124.86 3.000
CAA   C9P     CAP     CBP         114.53 1.000
CAA   OAP     CAP     CBP         110.95 2.160
CAA   HO1     OAP     CAP         106.75 3.000
CAA   N8P     C9P     O9P         123.12 1.363
CAA   N8P     C9P     CAP         117.51 1.000
CAA   O9P     C9P     CAP         120.56 2.162
CAA   HN8     N8P     C7P         118.73 3.000
CAA   HN8     N8P     C9P         118.73 3.000
CAA   C7P     N8P     C9P         122.54 1.285
CAA   H72     C7P     H71         109.46 3.000
CAA   H72     C7P     C6P         109.41 3.000
CAA   H71     C7P     C6P         109.49 3.000
CAA   H72     C7P     N8P         109.46 3.000
CAA   H71     C7P     N8P         109.51 3.000
CAA   C6P     C7P     N8P         111.96 1.263
CAA   H62     C6P     H61         109.50 3.000
CAA   H62     C6P     C5P         109.51 3.000
CAA   H61     C6P     C5P         109.50 3.000
CAA   H62     C6P     C7P         109.41 3.000
CAA   H61     C6P     C7P         109.44 3.000
CAA   C5P     C6P     C7P         112.11 1.317
CAA   N4P     C5P     O5P         123.18 1.181
CAA   N4P     C5P     C6P         116.41 1.480
CAA   O5P     C5P     C6P         121.95 1.424
CAA   HN4     N4P     C3P         118.61 3.000
CAA   HN4     N4P     C5P         118.61 3.000
CAA   C3P     N4P     C5P         122.78 1.386
CAA   H32     C3P     H31         109.48 3.000
CAA   H32     C3P     C2P         109.46 3.000
CAA   H31     C3P     C2P         109.52 3.000
CAA   H32     C3P     N4P         109.45 3.000
CAA   H31     C3P     N4P         109.47 3.000
CAA   C2P     C3P     N4P         112.20 1.972
CAA   H22     C2P     H21         109.49 3.000
CAA   H22     C2P     S1P         109.46 3.000
CAA   H21     C2P     S1P         109.44 3.000
CAA   H22     C2P     C3P         109.46 3.000
CAA   H21     C2P     C3P         109.53 3.000
CAA   S1P     C2P     C3P         109.46 3.000
CAA   C1      S1P     C2P         101.66 1.000
CAA   C2      C1      O1          119.96 3.000
CAA   C2      C1      S1P         120.02 3.000
CAA   O1      C1      S1P         123.01 1.000
CAA  H2'2     C2     H2'1         109.44 3.000
CAA  H2'2     C2      C3          109.46 3.000
CAA  H2'1     C2      C3          109.46 3.000
CAA  H2'2     C2      C1          109.48 3.000
CAA  H2'1     C2      C1          109.45 3.000
CAA   C3      C2      C1          109.53 3.000
CAA   C4      C3      O3          121.75 1.026
CAA   C4      C3      C2          116.60 1.787
CAA   O3      C3      C2          121.56 2.321
CAA  H4'3     C4     H4'2         109.47 3.000
CAA  H4'3     C4     H4'1         109.44 3.000
CAA  H4'2     C4     H4'1         109.46 3.000
CAA  H4'3     C4      C3          109.49 3.000
CAA  H4'2     C4      C3          109.49 3.000
CAA  H4'1     C4      C3          109.46 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CAA CONST_01       C4A     N3A     C2A     N1A          -0.32   0.0 0
CAA CONST_02       C4A     C5A     C6A     N1A           0.37   0.0 0
CAA CONST_03       N7A     C5A     C6A     N1A         179.98   0.0 0
CAA CONST_04       C5A     C6A     N1A     C2A          -0.03   0.0 0
CAA CONST_05       C5A     C4A     N3A     C2A           0.65   0.0 0
CAA CONST_06       N9A     C4A     N3A     C2A         179.55   0.0 0
CAA CONST_07       C6A     N1A     C2A     N3A          -0.00   0.0 0
CAA CONST_08       C6A     C5A     C4A     N3A          -0.67   0.0 0
CAA CONST_09       N7A     C5A     C4A     N3A         179.62   0.0 0
CAA CONST_10       C8A     N9A     C4A     N3A        -179.44   0.0 0
CAA CONST_11       C8A     N7A     C5A     C4A          -0.26   0.0 0
CAA CONST_12       N7A     C8A     N9A     C4A           0.30   0.0 0
CAA CONST_13       C8A     N9A     C4A     C5A          -0.44   0.0 0
CAA CONST_14       N9A     C8A     N7A     C5A          -0.02   0.0 0
CAA CONST_15       N9A     C4A     C5A     C6A        -179.86   0.0 0
CAA CONST_16       C8A     N7A     C5A     C6A        -179.90   0.0 0
CAA CONST_17       N9A     C4A     C5A     N7A           0.43   0.0 0
CAA CONST_18       C1B     N9A     C4A     N3A           0.85   0.0 0
CAA CONST_19       C1B     N9A     C4A     C5A         179.85   0.0 0
CAA CONST_20       C1B     N9A     C8A     N7A        -179.99   0.0 0
CAA CONST_21       N6A     C6A     N1A     C2A        -179.95   0.0 0
CAA CONST_22       N6A     C6A     C5A     C4A        -179.72   0.0 0
CAA CONST_23       N7A     C5A     C6A     N6A          -0.10   0.0 0
CAA CONST_24       H2A     C2A     N3A     C4A         179.71   0.0 0
CAA CONST_25       H8A     C8A     N9A     C4A        -179.76   0.0 0
CAA CONST_26      H61A     N6A     C6A     N1A          -0.04   0.0 0
CAA CONST_27      H62A     N6A     C6A     N1A        -179.94   0.0 0
CAA CONST_28       C7P     N8P     C9P     CAP        -179.11   0.0 0
CAA CONST_29       C7P     N8P     C9P     O9P           0.98   0.0 0
CAA CONST_30       C3P     N4P     C5P     C6P        -179.97   0.0 0
CAA CONST_31       C3P     N4P     C5P     O5P          -0.03   0.0 0
CAA CONST_32       HN8     N8P     C9P     CAP           0.86   0.0 0
CAA CONST_33       HN4     N4P     C5P     C6P           0.02   0.0 0
CAA Var_01         O7A     P3B     O3B     C3B          60.04  30.0 3
CAA Var_02         O1A     P1A     O5B     C5B         -60.02  30.0 3
CAA Var_03         O4A     P2A     O3A     P1A         -60.06  30.0 3
CAA Var_04         CBP     CCP     O6A     P2A        -179.99  30.0 3
CAA Var_05         CDP     CBP     CCP     O6A          60.00  30.0 1
CAA Var_06         C6P     C7P     N8P     C9P        -179.99  30.0 3
CAA Var_07         C5P     C6P     C7P     N8P         179.96  30.0 3
CAA Var_08         O5P     C5P     C6P     C7P           0.01  30.0 3
CAA Var_09         C2P     C3P     N4P     C5P        -179.96  30.0 3
CAA Var_10         S1P     C2P     C3P     N4P         179.98  30.0 3
CAA Var_11         O1      C1      S1P     C2P           0.06  30.0 3
CAA Var_12         C3      C2      C1      S1P        -179.96  30.0 3
CAA Var_13         O3      C3      C2      C1           -0.05  30.0 3
CAA Var_14        H51A     C5B     O5B     P1A         -60.02  30.0 2
CAA Var_15        H131     CDP     CBP     CCP          67.37  30.0 3
CAA Var_16        H141     CEP     CBP     CCP         -60.04  30.0 3
CAA Var_17        H4'1     C4      C3      C2          179.99  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CAA chir_01   C1B     N9A     C2B     O4B   negativ
CAA chir_02   C2B     O2B     C3B     C1B   positiv
CAA chir_03   C3B     O3B     C4B     C2B   positiv
CAA chir_04   C4B     O4B     C3B     C5B   negativ
CAA chir_07   CAP     CBP     OAP     C9P   negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CAA plan-1    S1P 0.020
CAA plan-1     C1 0.020
CAA plan-1     O1 0.020
CAA plan-1     C2 0.020
CAA plan-2    N1A 0.020
CAA plan-2    C2A 0.020
CAA plan-2    N3A 0.020
CAA plan-2    C4A 0.020
CAA plan-2    C5A 0.020
CAA plan-2    C6A 0.020
CAA plan-2    N6A 0.020
CAA plan-2    N7A 0.020
CAA plan-2    C8A 0.020
CAA plan-2    N9A 0.020
CAA plan-2    C1B 0.020
CAA plan-2    H2A 0.020
CAA plan-2    H8A 0.020
CAA plan-3    C6P 0.020
CAA plan-3    C5P 0.020
CAA plan-3    O5P 0.020
CAA plan-3    N4P 0.020
CAA plan-3    C3P 0.020
CAA plan-3    HN4 0.020
CAA plan-4    C6A 0.020
CAA plan-4    N6A 0.020
CAA plan-4   H61A 0.020
CAA plan-4   H62A 0.020
CAA plan-5    CAP 0.020
CAA plan-5    C9P 0.020
CAA plan-5    O9P 0.020
CAA plan-5    N8P 0.020
CAA plan-5    C7P 0.020
CAA plan-5    HN8 0.020
CAA plan-6     C2 0.020
CAA plan-6     C3 0.020
CAA plan-6     O3 0.020
CAA plan-6     C4 0.020
