# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 04:25:40 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[dimethyl(3-{[(3beta,5alpha,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
#
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
 CPS  CPS  3-[dimethyl(3-{[(3beta,5alpha,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]propane-1-sulfonate  ligand  100  42  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CPS
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
 CPS  C1    C  CH2    0  -0.433   -9.4486   1.5178   0.5245
 CPS  C2    C  CT     0  -0.056   -8.5561   0.3600   1.0078
 CPS  C3    C  CH2    0  -0.497   -6.4030   1.6725   0.5323
 CPS  C4    C  CH1    0   0.097   -4.9826   1.7024  -0.0418
 CPS  C5    C  CT     0  -0.083   -4.1637   0.5186   0.4859
 CPS  C6    C  CH1    0  -0.174   -4.9273  -0.7778   0.1548
 CPS  C7    C  CH2    0  -0.446   -3.9368  -1.8805   0.5068
 CPS  C8    C  CH2    0  -0.453   -2.5650  -1.2752   0.1511
 CPS  C9    C  CH1    0  -0.174   -2.7951   0.2218  -0.1887
 CPS  C10   C  CH3    0  -0.699   -3.9517   0.7012   1.9939
 CPS  C11   C  CH3    0  -0.676   -8.4416   0.5233   2.5310
 CPS  C12   C  CH2    0  -0.472   -9.8943   1.4140  -0.9269
 CPS  C13   C  CH1    0   0.084  -10.6576   0.1144  -1.1338
 CPS  C14   C  CH2    0  -0.453   -9.7725  -1.0602  -0.7619
 CPS  C15   C  CH1    0  -0.209   -9.2783  -0.9715   0.6880
 CPS  C16   C  CH2    0  -0.479   -8.4272  -2.1785   1.0855
 CPS  C17   C  CH1    0   0.071   -7.0098  -2.1801   0.5174
 CPS  C18   C  CH1    0  -0.265   -6.3122  -0.8477   0.7820
 CPS  C19   C  CH1    0  -0.184   -7.1604   0.3571   0.3284
 CPS  C20   C  CH1    0  -0.234   -1.5948   1.1010   0.1916
 CPS  C21   C  CH3    0  -0.674   -1.8162   2.5761  -0.1384
 CPS  C22   C  CH2    0  -0.422   -0.3148   0.5986  -0.4922
 CPS  C23   C  CH2    0  -0.568    0.9571   1.1789   0.1318
 CPS  C24   C  C      0   0.538    2.1977   0.6756  -0.5680
 CPS  C25   C  CH2    0  -0.278    4.1657  -0.7801  -0.3558
 CPS  C26   C  CH2    0  -0.492    5.3690   0.0175   0.1516
 CPS  C27   C  CH2    0  -0.315    6.6417  -0.5920  -0.4047
 CPS  C28   C  CH3    0  -0.563    7.9469   1.4668  -0.0901
 CPS  C29   C  CH3    0  -0.560    8.0836  -0.3085   1.5658
 CPS  C30   C  CH2    0  -0.307    9.0403  -0.6636  -0.6685
 CPS  C31   C  CH2    0  -0.490   10.4499  -0.2689  -0.2651
 CPS  C32   C  CH2    0  -0.632   11.4414  -1.0461  -1.1180
 CPS  N1    N  NH1    0  -0.629    2.9213  -0.2287   0.1181
 CPS  N2    N  NT     1  -0.394    7.9310  -0.0066   0.1163
 CPS  O1    O  O      0  -0.505    2.4994   1.0484  -1.6947
 CPS  O2    O  OH1    0  -0.681  -11.0821  -0.0625  -2.4722
 CPS  O3    O  OH1    0  -0.671   -6.9764  -2.4424  -0.8745
 CPS  O4    O  OH1    0  -0.675   -4.9949   1.6629  -1.4553
 CPS  O2S   O  OS    -1  -0.767   13.2865  -1.0365   0.7403
 CPS  O3S   O  OS     0  -0.761   13.9716  -1.4918  -1.5829
 CPS  O1S   O  OS     0  -0.766   13.3045   0.7864  -0.9145
 CPS  S     S  S      0   1.407   13.1493  -0.6630  -0.6815
 CPS  H1    H  HCH2   0   0.219  -10.3468   1.5230   1.1541
 CPS  H1A   H  HCH2   0   0.233   -8.9621   2.4783   0.7070
 CPS  H3    H  HCH2   0   0.230   -6.3493   1.9163   1.5956
 CPS  H3A   H  HCH2   0   0.235   -6.9612   2.4990   0.0799
 CPS  H4    H  HCH1   0   0.200   -4.5278   2.6420   0.2993
 CPS  H6    H  HCH1   0   0.221   -5.0515  -0.7900  -0.9336
 CPS  H7    H  HCH2   0   0.213   -3.9912  -2.1274   1.5713
 CPS  H7A   H  HCH2   0   0.228   -4.1408  -2.8042  -0.0369
 CPS  H8    H  HCH2   0   0.217   -1.8687  -1.3736   0.9886
 CPS  H8A   H  HCH2   0   0.230   -2.1052  -1.7999  -0.6875
 CPS  H9    H  HCH1   0   0.216   -2.9358   0.3074  -1.2718
 CPS  H10   H  HCH3   0   0.236   -4.8731   0.6386   2.5719
 CPS  H10A  H  HCH3   0   0.239   -3.2715  -0.0470   2.4028
 CPS  H10B  H  HCH3   0   0.232   -3.5149   1.6790   2.2069
 CPS  H11   H  HCH3   0   0.227   -9.4117   0.3380   2.9969
 CPS  H11A  H  HCH3   0   0.230   -7.7278  -0.1560   2.9955
 CPS  H11B  H  HCH3   0   0.228   -8.1450   1.5378   2.8022
 CPS  H12   H  HCH2   0   0.229  -10.5292   2.2705  -1.1764
 CPS  H12A  H  HCH2   0   0.215   -9.0376   1.4447  -1.6083
 CPS  H13   H  HCH1   0   0.177  -11.5283   0.1238  -0.4569
 CPS  H14   H  HCH2   0   0.224  -10.3297  -1.9958  -0.8805
 CPS  H14A  H  HCH2   0   0.227   -8.9384  -1.0995  -1.4644
 CPS  H15   H  HCH1   0   0.214  -10.1768  -0.9922   1.3198
 CPS  H16   H  HCH2   0   0.234   -8.3464  -2.2211   2.1757
 CPS  H16A  H  HCH2   0   0.230   -8.9383  -3.1053   0.7987
 CPS  H17   H  HCH1   0   0.205   -6.4449  -2.9633   1.0451
 CPS  H18   H  HCH1   0   0.216   -6.1824  -0.8022   1.8690
 CPS  H19   H  HCH1   0   0.218   -7.3160   0.2411  -0.7501
 CPS  H20   H  HCH1   0   0.210   -1.4403   1.0041   1.2742
 CPS  H21   H  HCH3   0   0.229   -2.5609   3.0377   0.5074
 CPS  H21A  H  HCH3   0   0.233   -0.9028   3.1597  -0.0200
 CPS  H21B  H  HCH3   0   0.217   -2.1533   2.6982  -1.1701
 CPS  H22   H  HCH2   0   0.247   -0.2536  -0.4894  -0.4208
 CPS  H22A  H  HCH2   0   0.224   -0.3523   0.8379  -1.5596
 CPS  H23   H  HCH2   0   0.258    0.9645   2.2683   0.0572
 CPS  H23A  H  HCH2   0   0.244    0.9764   0.9338   1.1967
 CPS  H25   H  HCH2   0   0.254    4.1512  -0.7961  -1.4452
 CPS  H25A  H  HCH2   0   0.261    4.2365  -1.8154  -0.0192
 CPS  H261  H  HCH2   0   0.265    5.2578   1.0550  -0.1664
 CPS  H271  H  HCH2   0   0.302    6.6852  -1.6594  -0.1847
 CPS  H28   H  HCH3   0   0.299    7.1788   1.9263   0.5241
 CPS  H28A  H  HCH3   0   0.303    8.9122   1.8667   0.2038
 CPS  H28B  H  HCH3   0   0.296    7.7611   1.6842  -1.1389
 CPS  H29   H  HCH3   0   0.295    8.1444  -1.3853   1.7002
 CPS  H29A  H  HCH3   0   0.299    8.9854   0.1629   1.9428
 CPS  H29B  H  HCH3   0   0.298    7.2316   0.0839   2.1105
 CPS  H30   H  HCH2   0   0.304    8.8591  -0.4185  -1.7150
 CPS  H30A  H  HCH2   0   0.302    8.8997  -1.7380  -0.5446
 CPS  H31   H  HCH2   0   0.266   10.6150   0.7985  -0.4122
 CPS  H31A  H  HCH2   0   0.267   10.6330  -0.4987   0.7843
 CPS  H32   H  HCH2   0   0.271   11.3114  -2.1229  -0.9898
 CPS  H32A  H  HCH2   0   0.272   11.3180  -0.8170  -2.1784
 CPS  HN1   H  HNH1   0   0.402    2.6401  -0.4582   1.0570
 CPS  HO2   H  HOH1   0   0.444  -11.6515   0.6778  -2.7035
 CPS  HO3   H  HOH1   0   0.444   -7.5126  -3.2231  -1.0420
 CPS  HO4   H  HOH1   0   0.444   -5.5995   2.3442  -1.7642
 CPS  H272  H  HCH2   0   0.306    6.6700  -0.4747  -1.4887
 CPS  H262  H  HCH2   0   0.262    5.3566  -0.0002   1.2431

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
 CPS  C1   C2    single  1.540  0.020  1.540
 CPS  C1   C12   single  1.522  0.020  1.522
 CPS  C2   C11   single  1.536  0.020  1.536
 CPS  C2   C15   single  1.548  0.020  1.548
 CPS  C2   C19   single  1.552  0.020  1.552
 CPS  C3   C4    single  1.532  0.020  1.532
 CPS  C3   C19   single  1.532  0.020  1.532
 CPS  C4   C5    single  1.533  0.020  1.533
 CPS  C4   O4    single  1.414  0.020  1.414
 CPS  C5   C6    single  1.541  0.020  1.541
 CPS  C5   C9    single  1.554  0.020  1.554
 CPS  C5   C10   single  1.534  0.020  1.534
 CPS  C6   C7    single  1.523  0.020  1.523
 CPS  C6   C18   single  1.522  0.020  1.522
 CPS  C7   C8    single  1.541  0.020  1.541
 CPS  C8   C9    single  1.552  0.020  1.552
 CPS  C9   C20   single  1.536  0.020  1.536
 CPS  C12  C13   single  1.521  0.020  1.521
 CPS  C13  C14   single  1.517  0.020  1.517
 CPS  C13  O2    single  1.415  0.020  1.415
 CPS  C14  C15   single  1.534  0.020  1.534
 CPS  C15  C16   single  1.530  0.020  1.530
 CPS  C16  C17   single  1.527  0.020  1.527
 CPS  C17  C18   single  1.527  0.020  1.527
 CPS  C17  O3    single  1.417  0.020  1.417
 CPS  C18  C19   single  1.542  0.020  1.542
 CPS  C20  C21   single  1.528  0.020  1.528
 CPS  C20  C22   single  1.536  0.020  1.536
 CPS  C22  C23   single  1.531  0.020  1.531
 CPS  C23  C24   single  1.511  0.020  1.511
 CPS  C24  N1    single  1.346  0.020  1.346
 CPS  C24  O1    double  1.225  0.020  1.225
 CPS  C25  C26   single  1.530  0.020  1.530
 CPS  C25  N1    single  1.441  0.020  1.441
 CPS  C26  C27   single  1.517  0.020  1.517
 CPS  C27  N2    single  1.509  0.020  1.509
 CPS  C28  N2    single  1.488  0.020  1.488
 CPS  C29  N2    single  1.488  0.020  1.488
 CPS  C30  C31   single  1.518  0.020  1.518
 CPS  C30  N2    single  1.509  0.020  1.509
 CPS  C31  C32   single  1.521  0.020  1.521
 CPS  C32  S     single  1.804  0.020  1.804
 CPS  O2S  S     deloc   1.476  0.020  1.476
 CPS  O3S  S     deloc   1.475  0.020  1.475
 CPS  O1S  S     deloc   1.476  0.020  1.476
 CPS  C1   H1    single  0.970  0.020  1.090
 CPS  C1   H1A   single  0.970  0.020  1.090
 CPS  C3   H3    single  0.970  0.020  1.090
 CPS  C3   H3A   single  0.970  0.020  1.090
 CPS  C4   H4    single  0.970  0.020  1.090
 CPS  C6   H6    single  0.970  0.020  1.090
 CPS  C7   H7    single  0.970  0.020  1.090
 CPS  C7   H7A   single  0.970  0.020  1.090
 CPS  C8   H8    single  0.970  0.020  1.090
 CPS  C8   H8A   single  0.970  0.020  1.090
 CPS  C9   H9    single  0.970  0.020  1.090
 CPS  C10  H10   single  0.970  0.020  1.090
 CPS  C10  H10A  single  0.970  0.020  1.090
 CPS  C10  H10B  single  0.970  0.020  1.090
 CPS  C11  H11   single  0.970  0.020  1.090
 CPS  C11  H11A  single  0.970  0.020  1.090
 CPS  C11  H11B  single  0.970  0.020  1.090
 CPS  C12  H12   single  0.970  0.020  1.090
 CPS  C12  H12A  single  0.970  0.020  1.090
 CPS  C13  H13   single  0.970  0.020  1.090
 CPS  C14  H14   single  0.970  0.020  1.090
 CPS  C14  H14A  single  0.970  0.020  1.090
 CPS  C15  H15   single  0.970  0.020  1.090
 CPS  C16  H16   single  0.970  0.020  1.090
 CPS  C16  H16A  single  0.970  0.020  1.090
 CPS  C17  H17   single  0.970  0.020  1.090
 CPS  C18  H18   single  0.970  0.020  1.090
 CPS  C19  H19   single  0.970  0.020  1.090
 CPS  C20  H20   single  0.970  0.020  1.090
 CPS  C21  H21   single  0.970  0.020  1.090
 CPS  C21  H21A  single  0.970  0.020  1.090
 CPS  C21  H21B  single  0.970  0.020  1.090
 CPS  C22  H22   single  0.970  0.020  1.090
 CPS  C22  H22A  single  0.970  0.020  1.090
 CPS  C23  H23   single  0.970  0.020  1.090
 CPS  C23  H23A  single  0.970  0.020  1.090
 CPS  C25  H25   single  0.970  0.020  1.090
 CPS  C25  H25A  single  0.970  0.020  1.090
 CPS  C26  H261  single  0.970  0.020  1.090
 CPS  C27  H271  single  0.970  0.020  1.090
 CPS  C28  H28   single  0.970  0.020  1.090
 CPS  C28  H28A  single  0.970  0.020  1.090
 CPS  C28  H28B  single  0.970  0.020  1.090
 CPS  C29  H29   single  0.970  0.020  1.090
 CPS  C29  H29A  single  0.970  0.020  1.090
 CPS  C29  H29B  single  0.970  0.020  1.090
 CPS  C30  H30   single  0.970  0.020  1.090
 CPS  C30  H30A  single  0.970  0.020  1.090
 CPS  C31  H31   single  0.970  0.020  1.090
 CPS  C31  H31A  single  0.970  0.020  1.090
 CPS  C32  H32   single  0.970  0.020  1.090
 CPS  C32  H32A  single  0.970  0.020  1.090
 CPS  N1   HN1   single  0.860  0.020  1.020
 CPS  O2   HO2   single  0.850  0.020  0.980
 CPS  O3   HO3   single  0.850  0.020  0.980
 CPS  O4   HO4   single  0.850  0.020  0.980
 CPS  C26  H262  single  0.970  0.020  1.090
 CPS  C27  H272  single  0.970  0.020  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
 CPS  H1A   C1   H1    105.35  3.000
 CPS  H1A   C1   C12   110.48  3.000
 CPS  H1    C1   C12   107.94  3.000
 CPS  H1A   C1   C2    110.53  3.000
 CPS  H1    C1   C2    107.34  3.000
 CPS  C12   C1   C2    114.70  3.000
 CPS  C19   C2   C15   109.12  3.000
 CPS  C19   C2   C11   111.54  3.000
 CPS  C15   C2   C11   109.33  3.000
 CPS  C19   C2   C1    112.65  3.000
 CPS  C15   C2   C1    108.15  3.000
 CPS  C11   C2   C1    105.93  3.000
 CPS  H3A   C3   H3    105.00  3.000
 CPS  H3A   C3   C19   109.94  3.000
 CPS  H3    C3   C19   110.22  3.000
 CPS  H3A   C3   C4    107.64  3.000
 CPS  H3    C3   C4    108.35  3.000
 CPS  C19   C3   C4    115.17  3.000
 CPS  H4    C4   O4    109.76  3.000
 CPS  H4    C4   C5    109.42  3.000
 CPS  O4    C4   C5    109.09  3.000
 CPS  H4    C4   C3    106.51  3.000
 CPS  O4    C4   C3    111.46  3.000
 CPS  C5    C4   C3    110.56  3.000
 CPS  C10   C5   C9    109.13  3.000
 CPS  C10   C5   C6    112.33  3.000
 CPS  C9    C5   C6    100.51  3.000
 CPS  C10   C5   C4    108.68  3.000
 CPS  C9    C5   C4    117.93  3.000
 CPS  C6    C5   C4    108.12  3.000
 CPS  H6    C6   C18   107.81  3.000
 CPS  H6    C6   C7    107.17  3.000
 CPS  C18   C6   C7    117.59  3.000
 CPS  H6    C6   C5    106.21  3.000
 CPS  C18   C6   C5    113.65  3.000
 CPS  C7    C6   C5    103.72  3.000
 CPS  H7A   C7   H7    106.53  3.000
 CPS  H7A   C7   C8    112.57  3.000
 CPS  H7    C7   C8    110.95  3.000
 CPS  H7A   C7   C6    112.09  3.000
 CPS  H7    C7   C6    110.85  3.000
 CPS  C8    C7   C6    103.96  3.000
 CPS  H8A   C8   H8    106.09  3.000
 CPS  H8A   C8   C9    110.98  3.000
 CPS  H8    C8   C9    110.41  3.000
 CPS  H8A   C8   C7    111.33  3.000
 CPS  H8    C8   C7    110.77  3.000
 CPS  C9    C8   C7    107.30  3.000
 CPS  H9    C9   C20   107.48  3.000
 CPS  H9    C9   C8    108.11  3.000
 CPS  C20   C9   C8    112.46  3.000
 CPS  H9    C9   C5    107.52  3.000
 CPS  C20   C9   C5    118.12  3.000
 CPS  C8    C9   C5    102.69  3.000
 CPS  H10B  C10  H10A  106.96  3.000
 CPS  H10B  C10  H10   106.63  3.000
 CPS  H10A  C10  H10   106.81  3.000
 CPS  H10B  C10  C5    110.71  3.000
 CPS  H10A  C10  C5    111.91  3.000
 CPS  H10   C10  C5    113.45  3.000
 CPS  H11B  C11  H11A  107.20  3.000
 CPS  H11B  C11  H11   107.05  3.000
 CPS  H11A  C11  H11   107.12  3.000
 CPS  H11B  C11  C2    111.44  3.000
 CPS  H11A  C11  C2    113.91  3.000
 CPS  H11   C11  C2    109.80  3.000
 CPS  H12A  C12  H12   106.85  3.000
 CPS  H12A  C12  C13   109.38  3.000
 CPS  H12   C12  C13   110.26  3.000
 CPS  H12A  C12  C1    111.25  3.000
 CPS  H12   C12  C1    109.50  3.000
 CPS  C13   C12  C1    109.57  3.000
 CPS  H13   C13  O2    110.17  3.000
 CPS  H13   C13  C14   108.46  3.000
 CPS  O2    C13  C14   108.07  3.000
 CPS  H13   C13  C12   107.78  3.000
 CPS  O2    C13  C12   112.70  3.000
 CPS  C14   C13  C12   109.60  3.000
 CPS  H14A  C14  H14   106.76  3.000
 CPS  H14A  C14  C15   111.36  3.000
 CPS  H14   C14  C15   108.40  3.000
 CPS  H14A  C14  C13   108.42  3.000
 CPS  H14   C14  C13   109.75  3.000
 CPS  C15   C14  C13   112.01  3.000
 CPS  H15   C15  C16   106.90  3.000
 CPS  H15   C15  C14   106.20  3.000
 CPS  C16   C15  C14   112.28  3.000
 CPS  H15   C15  C2    106.20  3.000
 CPS  C16   C15  C2    111.44  3.000
 CPS  C14   C15  C2    113.28  3.000
 CPS  H16A  C16  H16   105.20  3.000
 CPS  H16A  C16  C17   109.54  3.000
 CPS  H16   C16  C17   107.58  3.000
 CPS  H16A  C16  C15   109.86  3.000
 CPS  H16   C16  C15   109.32  3.000
 CPS  C17   C16  C15   114.87  3.000
 CPS  H17   C17  O3    109.10  3.000
 CPS  H17   C17  C18   107.66  3.000
 CPS  O3    C17  C18   108.72  3.000
 CPS  H17   C17  C16   107.38  3.000
 CPS  O3    C17  C16   112.80  3.000
 CPS  C18   C17  C16   111.02  3.000
 CPS  H18   C18  C19   108.94  3.000
 CPS  H18   C18  C17   105.20  3.000
 CPS  C19   C18  C17   112.31  3.000
 CPS  H18   C18  C6    107.41  3.000
 CPS  C19   C18  C6    110.09  3.000
 CPS  C17   C18  C6    112.60  3.000
 CPS  H19   C19  C18   106.55  3.000
 CPS  H19   C19  C3    106.99  3.000
 CPS  C18   C19  C3    111.09  3.000
 CPS  H19   C19  C2    107.65  3.000
 CPS  C18   C19  C2    111.55  3.000
 CPS  C3    C19  C2    112.64  3.000
 CPS  H20   C20  C22   107.03  3.000
 CPS  H20   C20  C21   108.58  3.000
 CPS  C22   C20  C21   109.90  3.000
 CPS  H20   C20  C9    107.68  3.000
 CPS  C22   C20  C9    110.73  3.000
 CPS  C21   C20  C9    112.71  3.000
 CPS  H21B  C21  H21A  107.53  3.000
 CPS  H21B  C21  H21   107.57  3.000
 CPS  H21A  C21  H21   106.36  3.000
 CPS  H21B  C21  C20   110.90  3.000
 CPS  H21A  C21  C20   111.84  3.000
 CPS  H21   C21  C20   112.37  3.000
 CPS  H22A  C22  H22   106.47  3.000
 CPS  H22A  C22  C23   110.07  3.000
 CPS  H22   C22  C23   107.72  3.000
 CPS  H22A  C22  C20   109.52  3.000
 CPS  H22   C22  C20   110.09  3.000
 CPS  C23   C22  C20   112.77  3.000
 CPS  H23A  C23  H23   106.87  3.000
 CPS  H23A  C23  C24   111.24  3.000
 CPS  H23   C23  C24   107.17  3.000
 CPS  H23A  C23  C22   109.07  3.000
 CPS  H23   C23  C22   110.85  3.000
 CPS  C24   C23  C22   111.54  3.000
 CPS  O1    C24  N1    122.75  3.000
 CPS  O1    C24  C23   121.81  3.000
 CPS  N1    C24  C23   115.42  3.000
 CPS  H25A  C25  H25   107.18  3.000
 CPS  H25A  C25  N1    108.52  3.000
 CPS  H25   C25  N1    108.84  3.000
 CPS  H25A  C25  C26   109.95  3.000
 CPS  H25   C25  C26   110.47  3.000
 CPS  N1    C25  C26   111.75  3.000
 CPS  H262  C26  H261  107.80  3.000
 CPS  H262  C26  C27   111.70  3.000
 CPS  H261  C26  C27   111.15  3.000
 CPS  H262  C26  C25   108.31  3.000
 CPS  H261  C26  C25   108.60  3.000
 CPS  C27   C26  C25   109.20  3.000
 CPS  H272  C27  H271  107.73  3.000
 CPS  H272  C27  N2    106.22  3.000
 CPS  H271  C27  N2    106.02  3.000
 CPS  H272  C27  C26   110.06  3.000
 CPS  H271  C27  C26   110.65  3.000
 CPS  N2    C27  C26   115.75  3.000
 CPS  H28B  C28  H28A  109.85  3.000
 CPS  H28B  C28  H28   109.89  3.000
 CPS  H28A  C28  H28   108.67  3.000
 CPS  H28B  C28  N2    109.27  3.000
 CPS  H28A  C28  N2    109.68  3.000
 CPS  H28   C28  N2    109.46  3.000
 CPS  H29B  C29  H29A  108.73  3.000
 CPS  H29B  C29  H29   109.89  3.000
 CPS  H29A  C29  H29   109.93  3.000
 CPS  H29B  C29  N2    109.58  3.000
 CPS  H29A  C29  N2    109.60  3.000
 CPS  H29   C29  N2    109.09  3.000
 CPS  H30A  C30  H30   108.01  3.000
 CPS  H30A  C30  N2    105.96  3.000
 CPS  H30   C30  N2    106.21  3.000
 CPS  H30A  C30  C31   110.22  3.000
 CPS  H30   C30  C31   110.55  3.000
 CPS  N2    C30  C31   115.53  3.000
 CPS  H31A  C31  H31   108.11  3.000
 CPS  H31A  C31  C32   108.82  3.000
 CPS  H31   C31  C32   109.02  3.000
 CPS  H31A  C31  C30   110.92  3.000
 CPS  H31   C31  C30   111.06  3.000
 CPS  C32   C31  C30   108.86  3.000
 CPS  H32A  C32  H32   107.90  3.000
 CPS  H32A  C32  S     107.30  3.000
 CPS  H32   C32  S     107.08  3.000
 CPS  H32A  C32  C31   111.32  3.000
 CPS  H32   C32  C31   111.12  3.000
 CPS  S     C32  C31   111.90  3.000
 CPS  HN1   N1   C25   117.43  3.000
 CPS  HN1   N1   C24   118.58  3.000
 CPS  C25   N1   C24   123.61  3.000
 CPS  C30   N2   C29   110.04  3.000
 CPS  C30   N2   C28   110.55  3.000
 CPS  C29   N2   C28   109.56  3.000
 CPS  C30   N2   C27   106.24  3.000
 CPS  C29   N2   C27   110.20  3.000
 CPS  C28   N2   C27   110.21  3.000
 CPS  HO2   O2   C13   107.98  3.000
 CPS  HO3   O3   C17   107.95  3.000
 CPS  HO4   O4   C4    107.86  3.000
 CPS  O1S   S    O3S   113.37  3.000
 CPS  O1S   S    O2S   112.99  3.000
 CPS  O3S   S    O2S   113.24  3.000
 CPS  O1S   S    C32   105.66  3.000
 CPS  O3S   S    C32   105.11  3.000
 CPS  O2S   S    C32   105.50  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
 CPS  CONST_01  C25  N1   C24  C23   180.00   0.0  0
 CPS  CONST_02  O1   C24  N1   C25     0.00   0.0  0
 CPS  CONST_03  HN1  N1   C24  C23     0.00   0.0  0
 CPS  Var_01    C13  C12  C1   C2     58.38  30.0  1
 CPS  Var_02    C9   C8   C7   C6      8.37  30.0  1
 CPS  Var_03    C24  C23  C22  C20  -179.55  30.0  3
 CPS  Var_04    N1   C24  C23  C22  -106.75  30.0  3
 CPS  Var_05    C26  C25  N1   C24    92.70  30.0  2
 CPS  Var_06    N2   C27  C26  C25  -173.94  30.0  3
 CPS  Var_07    C28  N2   C27  C26   -54.72  30.0  3
 CPS  Var_08    N1   C25  C26  C27  -178.75  30.0  1
 CPS  Var_09    C31  C30  N2   C27  -177.30  30.0  1
 CPS  Var_10    S    C32  C31  C30  -178.83  30.0  3
 CPS  Var_11    O2S  S    C32  C31    59.80  30.0  3
 CPS  Var_12    N2   C30  C31  C32   178.29  30.0  1
 CPS  Var_13    H28  C28  N2   C27    65.99  30.0  3
 CPS  Var_14    H29  C29  N2   C27    62.70  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
 CPS  chir_01  C2   C1   C15  C19  negativ
 CPS  chir_02  C4   O4   C3   C5   negativ
 CPS  chir_03  C5   C6   C9   C4   negativ
 CPS  chir_04  C6   C5   C7   C18  negativ
 CPS  chir_05  C9   C20  C8   C5   negativ
 CPS  chir_06  C13  C12  C14  O2   positiv
 CPS  chir_07  C15  C16  C14  C2   positiv
 CPS  chir_08  C17  O3   C16  C18  positiv
 CPS  chir_09  C18  C19  C17  C6   negativ
 CPS  chir_10  C19  C18  C3   C2   positiv
 CPS  chir_11  C20  C9   C21  C22  positiv

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
 CPS  plan-1  C23  0.020
 CPS  plan-1  C24  0.020
 CPS  plan-1  C25  0.020
 CPS  plan-1  N1   0.020
 CPS  plan-1  O1   0.020
 CPS  plan-1  HN1  0.020

