# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 05:29:16 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@H](O)[C@@H](O)Cc3ccccc3
#
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
 03D  03D  (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide  ligand  85  36  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_03D
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
 03D  C1    C  CH1   0   0.021   2.5981   0.3173  -1.3306
 03D  C2    C  CH1   0   0.026   3.6029   1.1480  -0.5189
 03D  C3    C  CH2   0  -0.571   4.4625   2.0425  -1.4170
 03D  C4    C  CR6   0   0.161   5.3624   2.9345  -0.6112
 03D  C5    C  CR16  0  -0.322   6.6791   2.5730  -0.3376
 03D  C6    C  CR16  0  -0.241   7.4928   3.3807   0.4464
 03D  C7    C  CR16  0  -0.274   6.9980   4.5657   0.9746
 03D  C8    C  CR16  0  -0.239   5.6866   4.9387   0.7078
 03D  C9    C  CR16  0  -0.307   4.8791   4.1285  -0.0785
 03D  O10   O  OH1   0  -0.666   3.2537  -0.5401  -2.2432
 03D  O11   O  OH1   0  -0.661   4.3937   0.3404   0.3245
 03D  C12   C  C     0   0.586  -0.7111  -1.1286  -0.1575
 03D  C13   C  CH1   0  -0.369   0.4544  -1.1113  -1.1318
 03D  C14   C  CH2   0  -0.469   1.6243  -0.4119  -0.4130
 03D  C15   C  CH1   0  -0.240  -0.3648  -3.1521  -2.3822
 03D  C16   C  CH2   0  -0.490  -1.4745  -3.8886  -1.6931
 03D  C17   C  CH2   0  -0.491  -0.4663  -4.6399  -2.5110
 03D  C18   C  CH2   0  -0.425   0.7687  -2.5318  -1.6047
 03D  C20   C  CH1   0   0.033  -4.1376  -0.7374   0.0057
 03D  C21   C  CH1   0  -0.117  -2.8483   0.0262   0.3624
 03D  C22   C  CH2   0  -0.434  -3.0444   1.5399   0.2848
 03D  C23   C  CH1   0  -0.225  -1.7900   2.3722   0.5516
 03D  C24   C  CH2   0  -0.411  -2.1142   3.8637   0.4532
 03D  C25   C  CH2   0  -0.432  -0.8859   4.7348   0.6949
 03D  C26   C  CH2   0  -0.426  -0.2385   4.4166   2.0385
 03D  C27   C  CH2   0  -0.432   0.0878   2.9320   2.1517
 03D  C28   C  CH2   0  -0.432  -1.1411   2.0626   1.9014
 03D  N29   N  NH1   0  -0.653  -1.7637  -0.3683  -0.5201
 03D  C31   C  CH1   0  -0.011  -4.1724  -2.1477   0.6217
 03D  C32   C  CH2   0  -0.439  -5.3899  -2.9370   0.1506
 03D  C33   C  CH1   0  -0.223  -5.5775  -4.3053   0.8077
 03D  C34   C  CH3   0  -0.651  -6.8600  -4.9487   0.2882
 03D  C35   C  CH3   0  -0.664  -4.3855  -5.2270   0.5721
 03D  O36   O  OH1   0  -0.663  -4.1190  -2.0497   2.0310
 03D  H1    H  HCH1  0   0.231   2.0264   1.0204  -1.9473
 03D  H2    H  HCH1  0   0.228   3.0250   1.7994   0.1481
 03D  H3    H  HCH2  0   0.254   5.0510   1.4201  -2.0973
 03D  H3A   H  HCH2  0   0.255   3.7970   2.6456  -2.0400
 03D  H5    H  HCR6  0   0.243   7.0795   1.6543  -0.7504
 03D  H6    H  HCR6  0   0.253   8.5147   3.0839   0.6454
 03D  H7    H  HCR6  0   0.253   7.6300   5.1953   1.5874
 03D  H8    H  HCR6  0   0.253   5.2928   5.8631   1.1107
 03D  H9    H  HCR6  0   0.241   3.8579   4.4306  -0.2846
 03D  HO10  H  HOH1  0   0.444   3.6272  -1.2828  -1.7568
 03D  HO11  H  HOH1  0   0.443   5.0660  -0.1005  -0.2060
 03D  H13   H  HCH1  0   0.246   0.1787  -0.5156  -2.0095
 03D  H14   H  HCH2  0   0.245   2.1562  -1.1317   0.2169
 03D  H14A  H  HCH2  0   0.241   1.2193   0.3404   0.2729
 03D  H15   H  HCH1  0   0.247  -0.6598  -2.5876  -3.2626
 03D  H16   H  HCH2  0   0.244  -1.4278  -3.9918  -0.6160
 03D  H16A  H  HCH2  0   0.239  -2.4795  -3.7919  -2.0865
 03D  H17   H  HCH2  0   0.247  -0.7798  -5.0557  -3.4601
 03D  H17A  H  HCH2  0   0.240   0.2637  -5.2422  -1.9827
 03D  H18   H  HCH2  0   0.240   1.6553  -2.5038  -2.2399
 03D  H18A  H  HCH2  0   0.224   1.0243  -3.1549  -0.7419
 03D  H20   H  HCH1  0   0.227  -4.9886  -0.1820   0.4201
 03D  H21   H  HCH1  0   0.261  -2.5607  -0.2421   1.3787
 03D  H22   H  HCH2  0   0.230  -3.4453   1.8027  -0.7008
 03D  H22A  H  HCH2  0   0.231  -3.8179   1.8107   1.0109
 03D  H23   H  HCH1  0   0.201  -1.0492   2.1540  -0.2300
 03D  H24   H  HCH2  0   0.223  -2.5421   4.0841  -0.5292
 03D  H24A  H  HCH2  0   0.205  -2.8864   4.1118   1.1916
 03D  H25   H  HCH2  0   0.206  -0.1587   4.5659  -0.1070
 03D  H25A  H  HCH2  0   0.225  -1.1596   5.7917   0.6456
 03D  H26   H  HCH2  0   0.225   0.6644   5.0162   2.1782
 03D  H26A  H  HCH2  0   0.208  -0.9261   4.6968   2.8442
 03D  H27   H  HCH2  0   0.201   0.8629   2.6747   1.4192
 03D  H27A  H  HCH2  0   0.228   0.5101   2.7081   3.1343
 03D  H28   H  HCH2  0   0.210  -1.8763   2.2289   2.6983
 03D  H28A  H  HCH2  0   0.231  -0.8556   1.0092   1.9610
 03D  HN29  H  HNH1  0   0.396  -1.6646   0.1620  -1.3724
 03D  H31   H  HCH1  0   0.237  -3.2594  -2.6800   0.3348
 03D  H32   H  HCH2  0   0.218  -6.2903  -2.3333   0.3243
 03D  H32A  H  HCH2  0   0.221  -5.3259  -3.0767  -0.9322
 03D  H33   H  HCH1  0   0.212  -5.6907  -4.1624   1.8870
 03D  H34   H  HCH3  0   0.211  -6.7926  -5.1483  -0.7842
 03D  H34A  H  HCH3  0   0.224  -7.0605  -5.8980   0.7879
 03D  H34B  H  HCH3  0   0.222  -7.7243  -4.3011   0.4496
 03D  H35   H  HCH3  0   0.227  -4.5693  -6.2178   0.9923
 03D  H35A  H  HCH3  0   0.213  -4.1947  -5.3538  -0.4970
 03D  H35B  H  HCH3  0   0.227  -3.4697  -4.8477   1.0273
 03D  HO36  H  HOH1  0   0.441  -4.9579  -1.6882   2.3383
 03D  O19   O  O     0  -0.496  -0.6589  -1.7502   0.8931
 03D  O30   O  OH1   0  -0.662  -4.3404  -0.7570  -1.3884
 03D  HO30  H  HOH1  0   0.436  -3.5818  -1.1987  -1.7885

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
 03D  C14  C1    single    1.524  0.020  1.524
 03D  C1   C2    single    1.536  0.020  1.536
 03D  C1   O10   single    1.413  0.020  1.413
 03D  C1   H1    single    0.970  0.020  1.090
 03D  C2   O11   single    1.410  0.020  1.410
 03D  C2   C3    single    1.532  0.020  1.532
 03D  C2   H2    single    0.970  0.020  1.090
 03D  C3   C4    single    1.502  0.020  1.502
 03D  C3   H3    single    0.970  0.020  1.090
 03D  C3   H3A   single    0.970  0.020  1.090
 03D  C9   C4    aromatic  1.394  0.020  1.394
 03D  C4   C5    aromatic  1.393  0.020  1.393
 03D  C5   C6    aromatic  1.389  0.020  1.389
 03D  C5   H5    single    0.930  0.020  1.080
 03D  C7   C6    aromatic  1.389  0.020  1.389
 03D  C6   H6    single    0.930  0.020  1.080
 03D  C8   C7    aromatic  1.389  0.020  1.389
 03D  C7   H7    single    0.930  0.020  1.080
 03D  C9   C8    aromatic  1.388  0.020  1.388
 03D  C8   H8    single    0.930  0.020  1.080
 03D  C9   H9    single    0.930  0.020  1.080
 03D  O10  HO10  single    0.850  0.020  0.980
 03D  O11  HO11  single    0.850  0.020  0.980
 03D  O19  C12   double    1.222  0.020  1.222
 03D  C12  N29   single    1.348  0.020  1.348
 03D  C12  C13   single    1.519  0.020  1.519
 03D  C18  C13   single    1.530  0.020  1.530
 03D  C13  C14   single    1.541  0.020  1.541
 03D  C13  H13   single    0.970  0.020  1.090
 03D  C14  H14   single    0.970  0.020  1.090
 03D  C14  H14A  single    0.970  0.020  1.090
 03D  C16  C15   single    1.500  0.020  1.500
 03D  C15  C17   single    1.497  0.020  1.497
 03D  C15  C18   single    1.508  0.020  1.508
 03D  C15  H15   single    0.970  0.020  1.090
 03D  C16  C17   single    1.500  0.020  1.500
 03D  C16  H16   single    0.970  0.020  1.090
 03D  C16  H16A  single    0.970  0.020  1.090
 03D  C17  H17   single    0.970  0.020  1.090
 03D  C17  H17A  single    0.970  0.020  1.090
 03D  C18  H18   single    0.970  0.020  1.090
 03D  C18  H18A  single    0.970  0.020  1.090
 03D  C31  C20   single    1.539  0.020  1.539
 03D  C20  O30   single    1.409  0.020  1.409
 03D  C20  C21   single    1.540  0.020  1.540
 03D  C20  H20   single    0.970  0.020  1.090
 03D  C21  N29   single    1.453  0.020  1.453
 03D  C21  C22   single    1.528  0.020  1.528
 03D  C21  H21   single    0.970  0.020  1.090
 03D  C22  C23   single    1.529  0.020  1.529
 03D  C22  H22   single    0.970  0.020  1.090
 03D  C22  H22A  single    0.970  0.020  1.090
 03D  C28  C23   single    1.529  0.020  1.529
 03D  C23  C24   single    1.529  0.020  1.529
 03D  C23  H23   single    0.970  0.020  1.090
 03D  C24  C25   single    1.525  0.020  1.525
 03D  C24  H24   single    0.970  0.020  1.090
 03D  C24  H24A  single    0.970  0.020  1.090
 03D  C26  C25   single    1.525  0.020  1.525
 03D  C25  H25   single    0.970  0.020  1.090
 03D  C25  H25A  single    0.970  0.020  1.090
 03D  C27  C26   single    1.524  0.020  1.524
 03D  C26  H26   single    0.970  0.020  1.090
 03D  C26  H26A  single    0.970  0.020  1.090
 03D  C28  C27   single    1.526  0.020  1.526
 03D  C27  H27   single    0.970  0.020  1.090
 03D  C27  H27A  single    0.970  0.020  1.090
 03D  C28  H28   single    0.970  0.020  1.090
 03D  C28  H28A  single    0.970  0.020  1.090
 03D  N29  HN29  single    0.860  0.020  1.020
 03D  O30  HO30  single    0.850  0.020  0.980
 03D  C32  C31   single    1.526  0.020  1.526
 03D  O36  C31   single    1.414  0.020  1.414
 03D  C31  H31   single    0.970  0.020  1.090
 03D  C33  C32   single    1.529  0.020  1.529
 03D  C32  H32   single    0.970  0.020  1.090
 03D  C32  H32A  single    0.970  0.020  1.090
 03D  C34  C33   single    1.526  0.020  1.526
 03D  C33  C35   single    1.525  0.020  1.525
 03D  C33  H33   single    0.970  0.020  1.090
 03D  C34  H34   single    0.970  0.020  1.090
 03D  C34  H34A  single    0.970  0.020  1.090
 03D  C34  H34B  single    0.970  0.020  1.090
 03D  C35  H35   single    0.970  0.020  1.090
 03D  C35  H35A  single    0.970  0.020  1.090
 03D  C35  H35B  single    0.970  0.020  1.090
 03D  O36  HO36  single    0.850  0.020  0.980

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
 03D  H1    C1   C14   108.20  3.000
 03D  H1    C1   O10   105.53  3.000
 03D  C14   C1   O10   113.26  3.000
 03D  H1    C1   C2    106.96  3.000
 03D  O10   C1   C2    111.46  3.000
 03D  C14   C1   C2    111.02  3.000
 03D  H2    C2   O11   105.78  3.000
 03D  H2    C2   C3    107.78  3.000
 03D  O11   C2   C3    111.75  3.000
 03D  H2    C2   C1    107.33  3.000
 03D  C3    C2   C1    111.91  3.000
 03D  O11   C2   C1    111.91  3.000
 03D  H3A   C3   H3    106.68  3.000
 03D  H3A   C3   C4    110.06  3.000
 03D  H3    C3   C4    110.44  3.000
 03D  H3A   C3   C2    108.35  3.000
 03D  H3    C3   C2    109.53  3.000
 03D  C4    C3   C2    111.63  3.000
 03D  C9    C4   C5    118.37  3.000
 03D  C5    C4   C3    121.20  3.000
 03D  C9    C4   C3    120.40  3.000
 03D  H5    C5   C6    119.44  3.000
 03D  H5    C5   C4    119.63  3.000
 03D  C6    C5   C4    120.93  3.000
 03D  H6    C6   C7    120.03  3.000
 03D  H6    C6   C5    119.82  3.000
 03D  C7    C6   C5    120.15  3.000
 03D  H7    C7   C8    120.25  3.000
 03D  H7    C7   C6    120.25  3.000
 03D  C8    C7   C6    119.50  3.000
 03D  H8    C8   C9    119.84  3.000
 03D  H8    C8   C7    120.08  3.000
 03D  C9    C8   C7    120.08  3.000
 03D  H9    C9   C8    119.52  3.000
 03D  H9    C9   C4    119.50  3.000
 03D  C8    C9   C4    120.98  3.000
 03D  HO10  O10  C1    108.76  3.000
 03D  HO11  O11  C2    108.91  3.000
 03D  N29   C12  O19   123.47  3.000
 03D  N29   C12  C13   114.84  3.000
 03D  O19   C12  C13   121.64  3.000
 03D  H13   C13  C18   107.99  3.000
 03D  H13   C13  C14   108.53  3.000
 03D  C18   C13  C14   114.18  3.000
 03D  H13   C13  C12   109.07  3.000
 03D  C14   C13  C12   106.77  3.000
 03D  C18   C13  C12   110.20  3.000
 03D  H14A  C14  H14   105.71  3.000
 03D  H14A  C14  C13   108.85  3.000
 03D  H14   C14  C13   109.81  3.000
 03D  H14A  C14  C1    106.54  3.000
 03D  H14   C14  C1    110.53  3.000
 03D  C13   C14  C1    114.93  3.000
 03D  H15   C15  C18   114.09  3.000
 03D  H15   C15  C17   115.35  3.000
 03D  C18   C15  C17   120.28  3.000
 03D  H15   C15  C16   115.25  3.000
 03D  C18   C15  C16   121.42  3.000
 03D  C17   C15  C16    60.08  3.000
 03D  H16A  C16  H16   114.17  3.000
 03D  H16A  C16  C17   118.04  3.000
 03D  H16   C16  C17   117.75  3.000
 03D  H16A  C16  C15   118.40  3.000
 03D  H16   C16  C15   118.16  3.000
 03D  C17   C16  C15    59.87  3.000
 03D  H17A  C17  H17   114.13  3.000
 03D  H17A  C17  C16   117.72  3.000
 03D  H17   C17  C16   118.41  3.000
 03D  H17A  C17  C15   117.70  3.000
 03D  H17   C17  C15   118.48  3.000
 03D  C16   C17  C15    60.05  3.000
 03D  H18A  C18  H18   106.49  3.000
 03D  H18A  C18  C15   110.35  3.000
 03D  H18   C18  C15   108.73  3.000
 03D  H18A  C18  C13   109.45  3.000
 03D  H18   C18  C13   108.85  3.000
 03D  C15   C18  C13   112.76  3.000
 03D  H20   C20  C31   107.16  3.000
 03D  H20   C20  O30   105.61  3.000
 03D  C31   C20  O30   112.33  3.000
 03D  H20   C20  C21   108.11  3.000
 03D  O30   C20  C21   110.89  3.000
 03D  C31   C20  C21   112.36  3.000
 03D  H21   C21  N29   107.61  3.000
 03D  H21   C21  C22   108.97  3.000
 03D  N29   C21  C22   109.50  3.000
 03D  H21   C21  C20   108.35  3.000
 03D  C22   C21  C20   111.83  3.000
 03D  N29   C21  C20   110.46  3.000
 03D  H22A  C22  H22   106.18  3.000
 03D  H22A  C22  C23   109.22  3.000
 03D  H22   C22  C23   109.06  3.000
 03D  H22A  C22  C21   107.58  3.000
 03D  H22   C22  C21   109.27  3.000
 03D  C23   C22  C21   115.16  3.000
 03D  H23   C23  C28   107.55  3.000
 03D  H23   C23  C24   106.91  3.000
 03D  C28   C23  C24   110.13  3.000
 03D  H23   C23  C22   108.72  3.000
 03D  C24   C23  C22   110.23  3.000
 03D  C28   C23  C22   113.07  3.000
 03D  H24A  C24  H24   106.47  3.000
 03D  H24A  C24  C25   109.34  3.000
 03D  H24   C24  C25   110.01  3.000
 03D  H24A  C24  C23   109.06  3.000
 03D  H24   C24  C23   109.71  3.000
 03D  C25   C24  C23   112.09  3.000
 03D  H25A  C25  H25   106.40  3.000
 03D  H25A  C25  C26   110.36  3.000
 03D  H25   C25  C26   109.33  3.000
 03D  H25A  C25  C24   110.09  3.000
 03D  H25   C25  C24   109.30  3.000
 03D  C26   C25  C24   111.24  3.000
 03D  H26A  C26  H26   106.51  3.000
 03D  H26A  C26  C27   109.19  3.000
 03D  H26   C26  C27   110.37  3.000
 03D  H26A  C26  C25   109.16  3.000
 03D  H26   C26  C25   110.42  3.000
 03D  C27   C26  C25   111.07  3.000
 03D  H27A  C27  H27   106.22  3.000
 03D  H27A  C27  C28   110.00  3.000
 03D  H27   C27  C28   109.01  3.000
 03D  H27A  C27  C26   110.43  3.000
 03D  H27   C27  C26   109.27  3.000
 03D  C28   C27  C26   111.74  3.000
 03D  H28A  C28  H28   106.35  3.000
 03D  H28A  C28  C27   109.25  3.000
 03D  H28   C28  C27   109.53  3.000
 03D  H28A  C28  C23   110.74  3.000
 03D  H28   C28  C23   109.03  3.000
 03D  C27   C28  C23   111.78  3.000
 03D  HN29  N29  C21   116.35  3.000
 03D  HN29  N29  C12   116.55  3.000
 03D  C21   N29  C12   124.93  3.000
 03D  H31   C31  O36   105.27  3.000
 03D  H31   C31  C32   109.45  3.000
 03D  O36   C31  C32   111.95  3.000
 03D  H31   C31  C20   108.76  3.000
 03D  O36   C31  C20   109.55  3.000
 03D  C32   C31  C20   111.63  3.000
 03D  H32A  C32  H32   105.95  3.000
 03D  H32A  C32  C33   108.56  3.000
 03D  H32   C32  C33   108.87  3.000
 03D  H32A  C32  C31   108.98  3.000
 03D  H32   C32  C31   108.73  3.000
 03D  C33   C32  C31   115.35  3.000
 03D  H33   C33  C35   108.18  3.000
 03D  H33   C33  C34   107.69  3.000
 03D  C35   C33  C34   110.46  3.000
 03D  H33   C33  C32   108.63  3.000
 03D  C35   C33  C32   112.24  3.000
 03D  C34   C33  C32   109.51  3.000
 03D  H34B  C34  H34A  107.62  3.000
 03D  H34B  C34  H34   107.59  3.000
 03D  H34A  C34  H34   107.56  3.000
 03D  H34B  C34  C33   111.40  3.000
 03D  H34A  C34  C33   111.42  3.000
 03D  H34   C34  C33   111.05  3.000
 03D  H35B  C35  H35A  107.57  3.000
 03D  H35B  C35  H35   107.24  3.000
 03D  H35A  C35  H35   107.48  3.000
 03D  H35B  C35  C33   112.43  3.000
 03D  H35A  C35  C33   110.95  3.000
 03D  H35   C35  C33   110.94  3.000
 03D  HO36  O36  C31   108.11  3.000
 03D  HO30  O30  C20   107.68  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
 03D  CONST_01  C7    C8   C9   C4      0.00   0.0  0
 03D  CONST_02  C7    C6   C5   C4      0.00   0.0  0
 03D  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 03D  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 03D  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 03D  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 03D  CONST_07  C8    C9   C4   C3    180.00   0.0  0
 03D  CONST_08  C6    C5   C4   C3    180.00   0.0  0
 03D  CONST_09  H8    C8   C9   C4    180.00   0.0  0
 03D  CONST_10  H6    C6   C5   C4    180.00   0.0  0
 03D  CONST_11  H9    C9   C4   C5    180.00   0.0  0
 03D  CONST_12  H7    C7   C6   C5    180.00   0.0  0
 03D  CONST_13  H5    C5   C6   C7    180.00   0.0  0
 03D  CONST_15  C21   N29  C12  O19     0.00   0.0  0
 03D  CONST_16  HN29  N29  C12  C13     0.00   0.0  0
 03D  Var_01    C26   C27  C28  C23    55.30  30.0  1
 03D  Var_02    C26   C25  C24  C23   -55.72  30.0  1
 03D  Var_03    C27   C26  C25  C24    54.71  30.0  1
 03D  Var_04    C28   C27  C26  C25   -54.72  30.0  1
 03D  Var_05    C18   C15  C17  C16   111.13  30.0  1
 03D  Var_06    H17   C17  C16  C15  -108.31  30.0  1
 03D  Var_07    C9    C4   C3   C2    -82.48  30.0  2
 03D  Var_08    C16   C15  C18  C13   -87.11  30.0  2
 03D  Var_09    C34   C33  C32  C31   177.51  30.0  1
 03D  Var_10    H34   C34  C33  C32    63.99  30.0  3
 03D  Var_11    H35   C35  C33  C32  -176.23  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
 03D  chir_01  C1   C14  C2   O10  negativ
 03D  chir_02  C2   O11  C1   C3   positiv
 03D  chir_03  C13  C14  C18  C12  negativ
 03D  chir_05  C20  C31  O30  C21  positiv
 03D  chir_06  C21  N29  C22  C20  negativ
 03D  chir_07  C23  C22  C28  C24  positiv
 03D  chir_08  C31  O36  C20  C32  positiv
 03D  chir_09  C15  C16  C17  C18  both

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
 03D  plan-1  C3    0.020
 03D  plan-1  C4    0.020
 03D  plan-1  C5    0.020
 03D  plan-1  C6    0.020
 03D  plan-1  C7    0.020
 03D  plan-1  C8    0.020
 03D  plan-1  C9    0.020
 03D  plan-1  H5    0.020
 03D  plan-1  H6    0.020
 03D  plan-1  H7    0.020
 03D  plan-1  H8    0.020
 03D  plan-1  H9    0.020
 03D  plan-2  C12   0.020
 03D  plan-2  C13   0.020
 03D  plan-2  C21   0.020
 03D  plan-2  N29   0.020
 03D  plan-2  HN29  0.020
 03D  plan-2  O19   0.020

