# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 15:01:24 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: (2R)-2,3-bis[(octylcarbamoyl)oxy]propyl hydrogen (S)-octylphosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCNC(=O)OC[C@H](CO[P@](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC
#
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
 OCP  OCP  '(2R)-2,3-bis[(octylcarbamoyl)oxy]propyl hydrogen (S)-octylphosphonate'  ligand  97  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OCP
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
 OCP  P1    P  P      0   1.280   3.5845   0.6472   -3.0275
 OCP  O1    O  O2     0  -0.626   3.7479   0.0547   -1.4789
 OCP  O2    O  OP    -1  -0.803   4.4726  -0.2041   -3.8953
 OCP  O4    O  O      0  -0.811   3.7653   2.1428   -3.0035
 OCP  O5    O  O2     0  -0.494   1.8818   0.5975    0.5767
 OCP  O6    O  O      0  -0.520   1.4401  -1.5811    0.1357
 OCP  O7    O  O      0  -0.523   3.8058   2.0937    4.5706
 OCP  C1    C  CH2    0  -0.132   4.0652   0.8542   -0.3700
 OCP  C2    C  CH1    0  -0.065   3.2647   0.3741    0.8304
 OCP  C3    C  CH2    0  -0.160   3.6326   1.1534    2.0725
 OCP  C4    C  CH2    0  -0.723   1.8406   0.2185   -3.3620
 OCP  C5    C  CH2    0  -0.417   1.4639   0.4239   -4.8266
 OCP  C6    C  CH2    0  -0.414   0.0201   0.0420   -5.1343
 OCP  C7    C  CH2    0  -0.403  -0.3400   0.1967   -6.6063
 OCP  C8    C  CH2    0  -0.421  -1.7769  -0.1971   -6.9276
 OCP  C9    C  CH2    0  -0.399  -2.1204  -0.0657   -8.4060
 OCP  C10   C  CH2    0  -0.428  -3.5569  -0.4562   -8.7305
 OCP  C11   C  CH3    0  -0.660  -3.8908  -0.3329  -10.2104
 OCP  C12   C  C      0   0.759   3.1028   1.1235    4.3680
 OCP  N1    N  NH1    0  -0.672   2.3953   0.4753    5.3049
 OCP  C13   C  CH2    0  -0.234   2.4940   0.8163    6.7093
 OCP  C14   C  CH2    0  -0.469   1.4799   0.0293    7.5232
 OCP  C15   C  CH2    0  -0.417   1.5750   0.3505    9.0089
 OCP  C16   C  CH2    0  -0.412   0.5833  -0.4387    9.8545
 OCP  C17   C  CH2    0  -0.411   0.6837  -0.1208   11.3413
 OCP  C18   C  CH2    0  -0.406  -0.2959  -0.9156   12.1957
 OCP  C19   C  CH2    0  -0.419  -0.1864  -0.6057   13.6839
 OCP  C20   C  CH3    0  -0.662  -1.1644  -1.4087   14.5305
 OCP  N2    N  NH1    0  -0.669  -0.0631   0.0554   -0.3026
 OCP  C23   C  CH2    0  -0.236  -1.0165  -0.7835   -0.9966
 OCP  C24   C  CH2    0  -0.480  -1.9870   0.0729   -1.7931
 OCP  C25   C  CH2    0  -0.422  -2.9066  -0.7647   -2.6703
 OCP  C26   C  CH2    0  -0.416  -3.8421   0.0866   -3.5188
 OCP  C27   C  CH2    0  -0.418  -4.7155  -0.7397   -4.4534
 OCP  C28   C  CH2    0  -0.411  -5.6046   0.1104   -5.3519
 OCP  C29   C  CH2    0  -0.428  -6.4688  -0.7179   -6.2951
 OCP  C30   C  CH3    0  -0.664  -7.3125   0.1369   -7.2310
 OCP  H11   H  HCH2   0   0.213   3.8551   1.9121   -0.5555
 OCP  H12   H  HCH2   0   0.210   5.1327   0.7717   -0.1325
 OCP  H2    H  HCH1   0   0.253   3.4568  -0.6886    0.9991
 OCP  H31   H  HCH2   0   0.240   3.3715   2.2089    1.9594
 OCP  H32   H  HCH2   0   0.242   4.7120   1.0878    2.2299
 OCP  H41   H  HCH2   0   0.229   1.6701  -0.8252   -3.0800
 OCP  H42   H  HCH2   0   0.229   1.1918   0.8201   -2.7193
 OCP  H51   H  HCH2   0   0.211   1.6275   1.4696   -5.1067
 OCP  H52   H  HCH2   0   0.212   2.1339  -0.1686   -5.4558
 OCP  H61   H  HCH2   0   0.205  -0.1533  -0.9951   -4.8244
 OCP  H62   H  HCH2   0   0.212  -0.6561   0.6533   -4.5262
 OCP  H71   H  HCH2   0   0.205  -0.1706   1.2340   -6.9164
 OCP  H72   H  HCH2   0   0.205   0.3427  -0.4131   -7.2083
 OCP  H81   H  HCH2   0   0.204  -1.9512  -1.2301   -6.6049
 OCP  H82   H  HCH2   0   0.214  -2.4663   0.4195   -6.3397
 OCP  H91   H  HCH2   0   0.204  -1.9441   0.9658   -8.7315
 OCP  H92   H  HCH2   0   0.205  -1.4361  -0.6883   -8.9932
 OCP  H101  H  HCH2   0   0.208  -3.7357  -1.4840   -8.3984
 OCP  H102  H  HCH2   0   0.219  -4.2435   0.1689   -8.1510
 OCP  H111  H  HCH3   0   0.225  -4.9292  -0.6011  -10.4088
 OCP  H112  H  HCH3   0   0.215  -3.7396   0.6884  -10.5658
 OCP  H113  H  HCH3   0   0.215  -3.2604  -0.9877  -10.8150
 OCP  HN1   H  HNH1   0   0.399   1.9245  -0.3791    5.0515
 OCP  H131  H  HCH2   0   0.233   2.3161   1.8862    6.8372
 OCP  H132  H  HCH2   0   0.226   3.5025   0.6120    7.0840
 OCP  H141  H  HCH2   0   0.227   1.6435  -1.0428    7.3712
 OCP  H142  H  HCH2   0   0.230   0.4710   0.2494    7.1609
 OCP  H151  H  HCH2   0   0.215   1.4089   1.4222    9.1609
 OCP  H152  H  HCH2   0   0.215   2.5921   0.1454    9.3597
 OCP  H161  H  HCH2   0   0.209   0.7488  -1.5106    9.7008
 OCP  H162  H  HCH2   0   0.210  -0.4351  -0.2343    9.5067
 OCP  H171  H  HCH2   0   0.207   0.5132   0.9504   11.4954
 OCP  H172  H  HCH2   0   0.207   1.7054  -0.3182   11.6845
 OCP  H181  H  HCH2   0   0.206  -0.1289  -1.9868   12.0369
 OCP  H182  H  HCH2   0   0.206  -1.3189  -0.7148   11.8583
 OCP  H191  H  HCH2   0   0.210  -0.3563   0.4635   13.8441
 OCP  H192  H  HCH2   0   0.210   0.8364  -0.8035   14.0197
 OCP  H201  H  HCH3   0   0.226  -1.0552  -1.1845   15.5923
 OCP  H202  H  HCH3   0   0.216  -2.1975  -1.1919   14.2527
 OCP  H203  H  HCH3   0   0.215  -1.0086  -2.4817   14.4027
 OCP  HN2   H  HNH1   0   0.397  -0.2103   1.0521   -0.3152
 OCP  H231  H  HCH2   0   0.228  -0.4838  -1.4534   -1.6766
 OCP  H232  H  HCH2   0   0.232  -1.5663  -1.4153   -0.2921
 OCP  H241  H  HCH2   0   0.234  -2.5806   0.6931   -1.1138
 OCP  H242  H  HCH2   0   0.229  -1.4178   0.7592   -2.4292
 OCP  H251  H  HCH2   0   0.215  -2.2961  -1.3884   -3.3324
 OCP  H252  H  HCH2   0   0.219  -3.4917  -1.4507   -2.0487
 OCP  H261  H  HCH2   0   0.213  -4.4753   0.6990   -2.8679
 OCP  H262  H  HCH2   0   0.209  -3.2433   0.7894   -4.1109
 OCP  H271  H  HCH2   0   0.210  -4.0732  -1.3683   -5.0804
 OCP  H272  H  HCH2   0   0.211  -5.3362  -1.4244   -3.8646
 OCP  H281  H  HCH2   0   0.209  -6.2461   0.7510   -4.7365
 OCP  H282  H  HCH2   0   0.206  -4.9723   0.7877   -5.9395
 OCP  H291  H  HCH2   0   0.214  -5.8226  -1.3745   -6.8860
 OCP  H292  H  HCH2   0   0.215  -7.1183  -1.3753   -5.7087
 OCP  H301  H  HCH3   0   0.226  -7.9239  -0.4763   -7.8938
 OCP  H302  H  HCH3   0   0.216  -7.9837   0.7928   -6.6731
 OCP  H303  H  HCH3   0   0.215  -6.6811   0.7699   -7.8578
 OCP  O3    O  O2     0  -0.487   2.9288   0.5691    3.1603
 OCP  C22   C  C      0   0.755   1.1194  -0.4106    0.1277

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
 OCP  P1   O1    single  1.666  0.020  1.666
 OCP  P1   O2    deloc   1.506  0.020  1.506
 OCP  P1   O4    deloc   1.507  0.020  1.507
 OCP  P1   C4    single  1.827  0.020  1.827
 OCP  O1   C1    single  1.403  0.020  1.403
 OCP  O5   C2    single  1.424  0.020  1.424
 OCP  O5   C22   single  1.341  0.020  1.341
 OCP  O6   C22   double  1.214  0.020  1.214
 OCP  O3   C3    single  1.421  0.020  1.421
 OCP  O3   C12   single  1.340  0.020  1.340
 OCP  O7   C12   double  1.215  0.020  1.215
 OCP  C1   C2    single  1.521  0.020  1.521
 OCP  C1   H11   single  0.970  0.020  1.090
 OCP  C1   H12   single  0.970  0.020  1.090
 OCP  C2   C3    single  1.512  0.020  1.512
 OCP  C2   H2    single  0.970  0.020  1.090
 OCP  C3   H31   single  0.970  0.020  1.090
 OCP  C3   H32   single  0.970  0.020  1.090
 OCP  C4   C5    single  1.526  0.020  1.526
 OCP  C4   H41   single  0.970  0.020  1.090
 OCP  C4   H42   single  0.970  0.020  1.090
 OCP  C5   C6    single  1.525  0.020  1.525
 OCP  C5   H51   single  0.970  0.020  1.090
 OCP  C5   H52   single  0.970  0.020  1.090
 OCP  C6   C7    single  1.523  0.020  1.523
 OCP  C6   H61   single  0.970  0.020  1.090
 OCP  C6   H62   single  0.970  0.020  1.090
 OCP  C7   C8    single  1.524  0.020  1.524
 OCP  C7   H71   single  0.970  0.020  1.090
 OCP  C7   H72   single  0.970  0.020  1.090
 OCP  C8   C9    single  1.523  0.020  1.523
 OCP  C8   H81   single  0.970  0.020  1.090
 OCP  C8   H82   single  0.970  0.020  1.090
 OCP  C9   C10   single  1.524  0.020  1.524
 OCP  C9   H91   single  0.970  0.020  1.090
 OCP  C9   H92   single  0.970  0.020  1.090
 OCP  C10  C11   single  1.522  0.020  1.522
 OCP  C10  H101  single  0.970  0.020  1.090
 OCP  C10  H102  single  0.970  0.020  1.090
 OCP  C11  H111  single  0.970  0.020  1.090
 OCP  C11  H112  single  0.970  0.020  1.090
 OCP  C11  H113  single  0.970  0.020  1.090
 OCP  C12  N1    single  1.341  0.020  1.341
 OCP  N1   C13   single  1.449  0.020  1.449
 OCP  N1   HN1   single  0.860  0.020  1.020
 OCP  C13  C14   single  1.520  0.020  1.520
 OCP  C13  H131  single  0.970  0.020  1.090
 OCP  C13  H132  single  0.970  0.020  1.090
 OCP  C14  C15   single  1.523  0.020  1.523
 OCP  C14  H141  single  0.970  0.020  1.090
 OCP  C14  H142  single  0.970  0.020  1.090
 OCP  C15  C16   single  1.524  0.020  1.524
 OCP  C15  H151  single  0.970  0.020  1.090
 OCP  C15  H152  single  0.970  0.020  1.090
 OCP  C16  C17   single  1.524  0.020  1.524
 OCP  C16  H161  single  0.970  0.020  1.090
 OCP  C16  H162  single  0.970  0.020  1.090
 OCP  C17  C18   single  1.524  0.020  1.524
 OCP  C17  H171  single  0.970  0.020  1.090
 OCP  C17  H172  single  0.970  0.020  1.090
 OCP  C18  C19   single  1.524  0.020  1.524
 OCP  C18  H181  single  0.970  0.020  1.090
 OCP  C18  H182  single  0.970  0.020  1.090
 OCP  C19  C20   single  1.523  0.020  1.523
 OCP  C19  H191  single  0.970  0.020  1.090
 OCP  C19  H192  single  0.970  0.020  1.090
 OCP  C20  H201  single  0.970  0.020  1.090
 OCP  C20  H202  single  0.970  0.020  1.090
 OCP  C20  H203  single  0.970  0.020  1.090
 OCP  C22  N2    single  1.342  0.020  1.342
 OCP  N2   C23   single  1.447  0.020  1.447
 OCP  N2   HN2   single  0.860  0.020  1.020
 OCP  C23  C24   single  1.520  0.020  1.520
 OCP  C23  H231  single  0.970  0.020  1.090
 OCP  C23  H232  single  0.970  0.020  1.090
 OCP  C24  C25   single  1.522  0.020  1.522
 OCP  C24  H241  single  0.970  0.020  1.090
 OCP  C24  H242  single  0.970  0.020  1.090
 OCP  C25  C26   single  1.523  0.020  1.523
 OCP  C25  H251  single  0.970  0.020  1.090
 OCP  C25  H252  single  0.970  0.020  1.090
 OCP  C26  C27   single  1.523  0.020  1.523
 OCP  C26  H261  single  0.970  0.020  1.090
 OCP  C26  H262  single  0.970  0.020  1.090
 OCP  C27  C28   single  1.523  0.020  1.523
 OCP  C27  H271  single  0.970  0.020  1.090
 OCP  C27  H272  single  0.970  0.020  1.090
 OCP  C28  C29   single  1.524  0.020  1.524
 OCP  C28  H281  single  0.970  0.020  1.090
 OCP  C28  H282  single  0.970  0.020  1.090
 OCP  C29  C30   single  1.523  0.020  1.523
 OCP  C29  H291  single  0.970  0.020  1.090
 OCP  C29  H292  single  0.970  0.020  1.090
 OCP  C30  H301  single  0.970  0.020  1.090
 OCP  C30  H302  single  0.970  0.020  1.090
 OCP  C30  H303  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
 OCP  C4    P1   O4    110.51  3.000
 OCP  C4    P1   O2    108.96  3.000
 OCP  O4    P1   O2    119.98  3.000
 OCP  C4    P1   O1    100.39  3.000
 OCP  O4    P1   O1    109.05  3.000
 OCP  O2    P1   O1    106.07  3.000
 OCP  C1    O1   P1    123.65  3.000
 OCP  C22   O5   C2    119.59  3.000
 OCP  H12   C1   H11   107.23  3.000
 OCP  H12   C1   C2    108.53  3.000
 OCP  H11   C1   C2    109.75  3.000
 OCP  H12   C1   O1    110.39  3.000
 OCP  H11   C1   O1    111.92  3.000
 OCP  C2    C1   O1    108.96  3.000
 OCP  H2    C2   C3    109.37  3.000
 OCP  H2    C2   C1    109.65  3.000
 OCP  C3    C2   C1    110.96  3.000
 OCP  H2    C2   O5    110.54  3.000
 OCP  C3    C2   O5    107.57  3.000
 OCP  C1    C2   O5    108.73  3.000
 OCP  H32   C3   H31   107.99  3.000
 OCP  H32   C3   C2    109.14  3.000
 OCP  H31   C3   C2    110.77  3.000
 OCP  H32   C3   O3    110.74  3.000
 OCP  H31   C3   O3    110.97  3.000
 OCP  C2    C3   O3    107.25  3.000
 OCP  H42   C4   H41   106.30  3.000
 OCP  H42   C4   C5    110.09  3.000
 OCP  H41   C4   C5    109.70  3.000
 OCP  H42   C4   P1    109.25  3.000
 OCP  H41   C4   P1    108.98  3.000
 OCP  C5    C4   P1    112.32  3.000
 OCP  H52   C5   H51   106.19  3.000
 OCP  H52   C5   C6    109.17  3.000
 OCP  H51   C5   C6    109.21  3.000
 OCP  H52   C5   C4    109.15  3.000
 OCP  H51   C5   C4    109.70  3.000
 OCP  C6    C5   C4    113.18  3.000
 OCP  H62   C6   H61   105.86  3.000
 OCP  H62   C6   C7    109.50  3.000
 OCP  H61   C6   C7    109.39  3.000
 OCP  H62   C6   C5    109.42  3.000
 OCP  H61   C6   C5    109.25  3.000
 OCP  C7    C6   C5    113.16  3.000
 OCP  H72   C7   H71   105.97  3.000
 OCP  H72   C7   C8    109.14  3.000
 OCP  H71   C7   C8    109.30  3.000
 OCP  H72   C7   C6    109.10  3.000
 OCP  H71   C7   C6    109.45  3.000
 OCP  C8    C7   C6    113.60  3.000
 OCP  H82   C8   H81   105.80  3.000
 OCP  H82   C8   C9    109.28  3.000
 OCP  H81   C8   C9    109.33  3.000
 OCP  H82   C8   C7    109.55  3.000
 OCP  H81   C8   C7    109.35  3.000
 OCP  C9    C8   C7    113.26  3.000
 OCP  H92   C9   H91   105.97  3.000
 OCP  H92   C9   C10   109.21  3.000
 OCP  H91   C9   C10   109.25  3.000
 OCP  H92   C9   C8    109.28  3.000
 OCP  H91   C9   C8    109.46  3.000
 OCP  C10   C9   C8    113.40  3.000
 OCP  H102  C10  H101  105.85  3.000
 OCP  H102  C10  C11   109.33  3.000
 OCP  H101  C10  C11   109.58  3.000
 OCP  H102  C10  C9    109.41  3.000
 OCP  H101  C10  C9    109.27  3.000
 OCP  C11   C10  C9    113.15  3.000
 OCP  H113  C11  H112  107.50  3.000
 OCP  H113  C11  H111  107.55  3.000
 OCP  H112  C11  H111  107.61  3.000
 OCP  H113  C11  C10   111.30  3.000
 OCP  H112  C11  C10   111.21  3.000
 OCP  H111  C11  C10   111.46  3.000
 OCP  N1    C12  O7    125.07  3.000
 OCP  N1    C12  O3    111.17  3.000
 OCP  O7    C12  O3    123.76  3.000
 OCP  HN1   N1   C13   118.37  3.000
 OCP  HN1   N1   C12   118.72  3.000
 OCP  C13   N1   C12   121.84  3.000
 OCP  H132  C13  H131  107.02  3.000
 OCP  H132  C13  C14   109.55  3.000
 OCP  H131  C13  C14   109.63  3.000
 OCP  H132  C13  N1    110.52  3.000
 OCP  H131  C13  N1    109.46  3.000
 OCP  C14   C13  N1    110.60  3.000
 OCP  H142  C14  H141  106.78  3.000
 OCP  H142  C14  C15   109.76  3.000
 OCP  H141  C14  C15   109.42  3.000
 OCP  H142  C14  C13   109.49  3.000
 OCP  H141  C14  C13   109.45  3.000
 OCP  C15   C14  C13   111.81  3.000
 OCP  H152  C15  H151  106.24  3.000
 OCP  H152  C15  C16   109.25  3.000
 OCP  H151  C15  C16   109.34  3.000
 OCP  H152  C15  C14   109.32  3.000
 OCP  H151  C15  C14   109.40  3.000
 OCP  C16   C15  C14   113.05  3.000
 OCP  H162  C16  H161  106.17  3.000
 OCP  H162  C16  C17   109.40  3.000
 OCP  H161  C16  C17   109.34  3.000
 OCP  H162  C16  C15   109.40  3.000
 OCP  H161  C16  C15   109.31  3.000
 OCP  C17   C16  C15   112.99  3.000
 OCP  H172  C17  H171  106.10  3.000
 OCP  H172  C17  C18   109.26  3.000
 OCP  H171  C17  C18   109.34  3.000
 OCP  H172  C17  C16   109.24  3.000
 OCP  H171  C17  C16   109.33  3.000
 OCP  C18   C17  C16   113.32  3.000
 OCP  H182  C18  H181  106.07  3.000
 OCP  H182  C18  C19   109.29  3.000
 OCP  H181  C18  C19   109.24  3.000
 OCP  H182  C18  C17   109.39  3.000
 OCP  H181  C18  C17   109.31  3.000
 OCP  C19   C18  C17   113.28  3.000
 OCP  H192  C19  H191  106.07  3.000
 OCP  H192  C19  C20   109.53  3.000
 OCP  H191  C19  C20   109.52  3.000
 OCP  H192  C19  C18   109.26  3.000
 OCP  H191  C19  C18   109.30  3.000
 OCP  C20   C19  C18   112.93  3.000
 OCP  H203  C20  H202  107.49  3.000
 OCP  H203  C20  H201  107.56  3.000
 OCP  H202  C20  H201  107.56  3.000
 OCP  H203  C20  C19   111.20  3.000
 OCP  H202  C20  C19   111.20  3.000
 OCP  H201  C20  C19   111.63  3.000
 OCP  HN2   N2   C23   118.11  3.000
 OCP  HN2   N2   C22   118.44  3.000
 OCP  C23   N2   C22   122.21  3.000
 OCP  H232  C23  H231  106.95  3.000
 OCP  H232  C23  C24   109.99  3.000
 OCP  H231  C23  C24   109.30  3.000
 OCP  H232  C23  N2    110.91  3.000
 OCP  H231  C23  N2    109.42  3.000
 OCP  C24   C23  N2    110.20  3.000
 OCP  H242  C24  H241  106.70  3.000
 OCP  H242  C24  C25   108.91  3.000
 OCP  H241  C24  C25   109.98  3.000
 OCP  H242  C24  C23   109.00  3.000
 OCP  H241  C24  C23   109.90  3.000
 OCP  C25   C24  C23   112.19  3.000
 OCP  H252  C25  H251  106.51  3.000
 OCP  H252  C25  C26   109.76  3.000
 OCP  H251  C25  C26   108.89  3.000
 OCP  H252  C25  C24   109.90  3.000
 OCP  H251  C25  C24   108.96  3.000
 OCP  C26   C25  C24   112.62  3.000
 OCP  H262  C26  H261  106.15  3.000
 OCP  H262  C26  C27   109.24  3.000
 OCP  H261  C26  C27   109.66  3.000
 OCP  H262  C26  C25   108.88  3.000
 OCP  H261  C26  C25   109.67  3.000
 OCP  C27   C26  C25   113.01  3.000
 OCP  H272  C27  H271  106.32  3.000
 OCP  H272  C27  C28   109.57  3.000
 OCP  H271  C27  C28   108.95  3.000
 OCP  H272  C27  C26   109.52  3.000
 OCP  H271  C27  C26   109.04  3.000
 OCP  C28   C27  C26   113.20  3.000
 OCP  H282  C28  H281  106.10  3.000
 OCP  H282  C28  C29   109.32  3.000
 OCP  H281  C28  C29   109.47  3.000
 OCP  H282  C28  C27   108.91  3.000
 OCP  H281  C28  C27   109.67  3.000
 OCP  C29   C28  C27   113.12  3.000
 OCP  H292  C29  H291  106.22  3.000
 OCP  H292  C29  C30   109.73  3.000
 OCP  H291  C29  C30   109.40  3.000
 OCP  H292  C29  C28   109.35  3.000
 OCP  H291  C29  C28   108.99  3.000
 OCP  C30   C29  C28   112.93  3.000
 OCP  H303  C30  H302  107.49  3.000
 OCP  H303  C30  H301  107.53  3.000
 OCP  H302  C30  H301  107.68  3.000
 OCP  H303  C30  C29   110.97  3.000
 OCP  H302  C30  C29   111.34  3.000
 OCP  H301  C30  C29   111.63  3.000
 OCP  C12   O3   C3    117.09  3.000
 OCP  N2    C22  O6    124.74  3.000
 OCP  N2    C22  O5    110.32  3.000
 OCP  O6    C22  O5    124.93  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
 OCP  Var_01  C2    C1   O1   P1    141.29  30.0  3
 OCP  Var_02  C6    C5   C4   P1    178.71  30.0  3
 OCP  Var_03  C5    C4   P1   O1   -169.81  30.0  3
 OCP  Var_04  C23   N2   C22  O5    171.92  30.0  2
 OCP  Var_05  C13   N1   C12  O3    175.16  30.0  2
 OCP  Var_06  C4    P1   O1   C1   -118.78  30.0  1
 OCP  Var_07  N2    C22  O5   C2   -167.52  30.0  3
 OCP  Var_08  N1    C12  O3   C3   -179.51  30.0  3
 OCP  Var_09  C7    C6   C5   C4   -177.81  30.0  3
 OCP  Var_10  C8    C7   C6   C5    179.36  30.0  3
 OCP  Var_11  C9    C8   C7   C6   -178.86  30.0  3
 OCP  Var_12  C10   C9   C8   C7   -179.90  30.0  3
 OCP  Var_13  C11   C10  C9   C8   -179.56  30.0  3
 OCP  Var_14  C14   C13  N1   C12   173.93  30.0  3
 OCP  Var_15  C15   C14  C13  N1    179.08  30.0  3
 OCP  Var_16  C16   C15  C14  C13  -179.17  30.0  3
 OCP  Var_17  C17   C16  C15  C14   179.75  30.0  3
 OCP  Var_18  C18   C17  C16  C15  -179.46  30.0  3
 OCP  Var_19  C19   C18  C17  C16   179.51  30.0  3
 OCP  Var_20  C20   C19  C18  C17  -179.74  30.0  3
 OCP  Var_21  C24   C23  N2   C22  -159.23  30.0  3
 OCP  Var_22  C25   C24  C23  N2    173.26  30.0  3
 OCP  Var_23  C26   C25  C24  C23  -177.48  30.0  3
 OCP  Var_24  C27   C26  C25  C24   176.99  30.0  3
 OCP  Var_25  C28   C27  C26  C25  -177.22  30.0  3
 OCP  Var_26  C29   C28  C27  C26   179.49  30.0  3
 OCP  Var_27  C30   C29  C28  C27  -177.60  30.0  3
 OCP  Var_28  H111  C11  C10  C9   -178.95  30.0  3
 OCP  Var_29  H31   C3   O3   C12   -58.20  30.0  3
 OCP  Var_30  H201  C20  C19  C18   178.93  30.0  3
 OCP  Var_31  H301  C30  C29  C28  -179.84  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
 OCP  chir_02  C2  O5  C1  C3  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
 OCP  plan-1  O5   0.020
 OCP  plan-1  O6   0.020
 OCP  plan-1  N2   0.020
 OCP  plan-1  C22  0.020
 OCP  plan-2  O7   0.020
 OCP  plan-2  C12  0.020
 OCP  plan-2  N1   0.020
 OCP  plan-2  O3   0.020

