# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 08:31:29 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4ccccc4)c1
#
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
 0N1  0N1  (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione  ligand  82  41  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0N1
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
 0N1  C12  C  CR6   0   0.166   6.5453   1.5788  -0.4689
 0N1  C6   C  CR16  0  -0.327   1.9264   1.5322   2.4941
 0N1  C1   C  CR6   0   0.126   0.9441   0.9985   3.3193
 0N1  C2   C  CR16  0  -0.316   0.4669  -0.2794   3.0396
 0N1  C5   C  CR6   0  -0.005   2.4296   0.8120   1.4145
 0N1  C4   C  CR16  0  -0.337   1.9103  -0.4451   1.1229
 0N1  C3   C  CR6   0  -0.050   0.9243  -0.9914   1.9377
 0N1  C8   C  C     0   0.538   3.4873   1.4452   0.5653
 0N1  C17  C  CR16  0  -0.312   7.2060   2.6223  -1.1089
 0N1  C18  C  CH2   0  -0.519   5.5728  -0.1621  -1.9985
 0N1  C19  C  C1    0  -0.184   4.3071  -0.7014  -2.5823
 0N1  C37  C  CR16  0  -0.376  -6.3314   0.7083  -0.5989
 0N1  C39  C  CH3   0  -0.643  -8.5826   0.6559  -3.3315
 0N1  C40  C  CH3   0  -0.645  -8.5259   2.9709  -2.3460
 0N1  C41  C  CH2   0  -0.100   0.2457  -2.3926  -1.8414
 0N1  C35  C  CR16  0  -0.328  -8.6903   0.7596  -0.2064
 0N1  C36  C  CR6   0   0.195  -7.6076   1.0202  -1.0496
 0N1  C33  C  CR16  0  -0.337  -7.2052  -0.1000   1.4813
 0N1  C25  C  C     0   0.486   0.4233  -2.3900   1.7452
 0N1  C27  C  CH1   0   0.073  -1.9799  -1.9073  -0.7285
 0N1  C29  C  CH2   0  -0.292  -2.6702  -1.3522   0.5212
 0N1  C31  C  CH2   0  -0.319  -4.7150  -0.1657   1.1190
 0N1  C32  C  CR6   0   0.111  -6.1132   0.1528   0.6622
 0N1  O26  O  O     0  -0.479   0.4878  -3.1804   2.6776
 0N1  N24  N  NH1   0  -0.608  -0.0803  -2.7449   0.5500
 0N1  C23  C  CH1   0  -0.186  -0.4566  -1.9133  -0.5753
 0N1  N30  N  NH1   0  -0.623  -4.0512  -1.0570   0.1830
 0N1  C34  C  CR16  0  -0.223  -8.4909   0.2057   1.0470
 0N1  O28  O  OH1   0  -0.686  -2.3158  -1.1070  -1.8331
 0N1  O22  O  O2    0  -0.483   1.6277  -2.3344  -1.6075
 0N1  C21  C  CH2   0  -0.191   2.4437  -2.3341  -2.7628
 0N1  C20  C  C1    0  -0.265   3.8038  -1.9022  -2.3182
 0N1  C11  C  CH1   0  -0.147   5.2715   1.0242  -1.0636
 0N1  C16  C  CR16  0  -0.241   8.4063   3.1128  -0.6121
 0N1  C15  C  CR16  0  -0.269   8.9596   2.5630   0.5367
 0N1  C14  C  CR16  0  -0.240   8.3055   1.5207   1.1813
 0N1  C13  C  CR16  0  -0.310   7.1067   1.0311   0.6803
 0N1  N10  N  NH1   0  -0.651   4.3171   0.5969  -0.0641
 0N1  C7   C  CH3   0  -0.724   0.3968   1.7759   4.4795
 0N1  H1   H  HCR6  0   0.257   2.3163   2.5212   2.7017
 0N1  H2   H  HCR6  0   0.262  -0.2837  -0.7191   3.6861
 0N1  H3   H  HCR6  0   0.284   2.2491  -0.9986   0.2560
 0N1  H4   H  HCR6  0   0.249   6.7769   3.0601  -2.0034
 0N1  H5   H  HCH2  0   0.257   6.1077  -0.9391  -1.4447
 0N1  H6   H  HCH2  0   0.270   6.2451   0.1951  -2.7821
 0N1  H7   H  H     0   0.250   3.7383  -0.0156  -3.2067
 0N1  H9   H  HCH1  0   0.238  -6.8302   1.7824  -2.8631
 0N1  H10  H  HCH3  0   0.229  -8.7033   1.0830  -4.3285
 0N1  H11  H  HCH3  0   0.231  -8.0596  -0.2953  -3.4361
 0N1  H12  H  HCH3  0   0.220  -9.5803   0.4477  -2.9394
 0N1  H13  H  HCH3  0   0.218  -9.5361   2.8712  -1.9436
 0N1  H14  H  HCH3  0   0.231  -7.9817   3.6729  -1.7131
 0N1  H15  H  HCH3  0   0.230  -8.6133   3.4138  -3.3396
 0N1  H16  H  HCH2  0   0.201  -0.0778  -3.4141  -2.0922
 0N1  H17  H  HCH2  0   0.222  -0.0395  -1.7463  -2.6788
 0N1  H18  H  HCR6  0   0.245  -9.6981   0.9900  -0.5311
 0N1  H19  H  HCR6  0   0.247  -7.0548  -0.5381   2.4613
 0N1  H20  H  HCH1  0   0.200  -2.3202  -2.9460  -0.8853
 0N1  H21  H  HCH2  0   0.228  -2.5702  -2.0441   1.3648
 0N1  H22  H  HCH2  0   0.229  -2.1856  -0.4134   0.8097
 0N1  H23  H  HCH2  0   0.244  -4.1264   0.7549   1.1731
 0N1  H24  H  HCH2  0   0.223  -4.7490  -0.5713   2.1391
 0N1  H25  H  HNH1  0   0.394  -0.3599  -3.7161   0.4904
 0N1  H26  H  HCH1  0   0.269  -0.1401  -0.8879  -0.3749
 0N1  H27  H  HNH1  0   0.358  -4.5778  -1.9208   0.1157
 0N1  H29  H  HCR6  0   0.250  -9.3391   0.0065   1.6897
 0N1  H30  H  HOH1  0   0.443  -3.2036  -0.7700  -1.6166
 0N1  H31  H  HCH2  0   0.212   2.4676  -3.3312  -3.2215
 0N1  H32  H  HCH2  0   0.215   2.0515  -1.6390  -3.5167
 0N1  H33  H  H     0   0.249   4.3546  -2.5923  -1.6838
 0N1  H34  H  HCH1  0   0.267   4.8005   1.8111  -1.6593
 0N1  H35  H  HCR6  0   0.255   8.9064   3.9275  -1.1200
 0N1  H36  H  HCR6  0   0.255   9.8932   2.9456   0.9286
 0N1  H37  H  HCR6  0   0.255   8.7292   1.0869   2.0781
 0N1  H38  H  HCR6  0   0.245   6.6037   0.2225   1.1972
 0N1  H39  H  HNH1  0   0.407   4.2388  -0.3904   0.1196
 0N1  H40  H  HCH3  0   0.254  -0.6019   2.1553   4.2553
 0N1  H41  H  HCH3  0   0.250   0.3123   1.1543   5.3710
 0N1  H42  H  HCH3  0   0.249   1.0257   2.6312   4.7223
 0N1  O9   O  O     0  -0.480   3.5733   2.6597   0.4546
 0N1  H8   H  HCR6  0   0.240  -5.4808   0.9032  -1.2436
 0N1  C38  C  CH1   0  -0.328  -7.8184   1.6181  -2.4216

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
 0N1  C7   C1   single    1.500  0.020  1.500
 0N1  C1   C6   aromatic  1.390  0.020  1.390
 0N1  C1   C2   aromatic  1.392  0.020  1.392
 0N1  C6   C5   single    1.392  0.020  1.392
 0N1  C2   C3   single    1.389  0.020  1.389
 0N1  C15  C16  aromatic  1.389  0.020  1.389
 0N1  C15  C14  aromatic  1.389  0.020  1.389
 0N1  O9   C8   double    1.223  0.020  1.223
 0N1  C16  C17  aromatic  1.389  0.020  1.389
 0N1  C14  C13  aromatic  1.388  0.020  1.388
 0N1  C5   C8   single    1.497  0.020  1.497
 0N1  C5   C4   aromatic  1.391  0.020  1.391
 0N1  C8   N10  single    1.343  0.020  1.343
 0N1  C17  C12  aromatic  1.391  0.020  1.391
 0N1  C3   C4   aromatic  1.391  0.020  1.391
 0N1  C3   C25  single    1.498  0.020  1.498
 0N1  C31  N30  single    1.453  0.020  1.453
 0N1  C31  C32  single    1.505  0.020  1.505
 0N1  C13  C12  aromatic  1.391  0.020  1.391
 0N1  C12  C11  single    1.511  0.020  1.511
 0N1  N30  C29  single    1.452  0.020  1.452
 0N1  N10  C11  single    1.447  0.020  1.447
 0N1  C33  C32  aromatic  1.388  0.020  1.388
 0N1  C33  C34  aromatic  1.391  0.020  1.391
 0N1  C25  O26  double    1.224  0.020  1.224
 0N1  C25  N24  single    1.345  0.020  1.345
 0N1  C32  C37  aromatic  1.395  0.020  1.395
 0N1  C29  C27  single    1.532  0.020  1.532
 0N1  C11  C18  single    1.540  0.020  1.540
 0N1  N24  C23  single    1.449  0.020  1.449
 0N1  C34  C35  aromatic  1.385  0.020  1.385
 0N1  C27  C23  single    1.531  0.020  1.531
 0N1  C27  O28  single    1.405  0.020  1.405
 0N1  C37  C36  aromatic  1.389  0.020  1.389
 0N1  C23  C41  single    1.525  0.020  1.525
 0N1  C18  C19  single    1.495  0.020  1.495
 0N1  C35  C36  aromatic  1.397  0.020  1.397
 0N1  C36  C38  single    1.511  0.020  1.511
 0N1  C19  C20  double    1.329  0.020  1.329
 0N1  C41  O22  single    1.403  0.020  1.403
 0N1  O22  C21  single    1.414  0.020  1.414
 0N1  C20  C21  single    1.495  0.020  1.495
 0N1  C39  C38  single    1.529  0.020  1.529
 0N1  C38  C40  single    1.529  0.020  1.529
 0N1  C6   H1   single    0.930  0.020  1.080
 0N1  C2   H2   single    0.930  0.020  1.080
 0N1  C4   H3   single    0.930  0.020  1.080
 0N1  C17  H4   single    0.930  0.020  1.080
 0N1  C18  H5   single    0.970  0.020  1.090
 0N1  C18  H6   single    0.970  0.020  1.090
 0N1  C19  H7   single    0.930  0.020  1.080
 0N1  C37  H8   single    0.930  0.020  1.080
 0N1  C38  H9   single    0.970  0.020  1.090
 0N1  C39  H10  single    0.970  0.020  1.090
 0N1  C39  H11  single    0.970  0.020  1.090
 0N1  C39  H12  single    0.970  0.020  1.090
 0N1  C40  H13  single    0.970  0.020  1.090
 0N1  C40  H14  single    0.970  0.020  1.090
 0N1  C40  H15  single    0.970  0.020  1.090
 0N1  C41  H16  single    0.970  0.020  1.090
 0N1  C41  H17  single    0.970  0.020  1.090
 0N1  C35  H18  single    0.930  0.020  1.080
 0N1  C33  H19  single    0.930  0.020  1.080
 0N1  C27  H20  single    0.970  0.020  1.090
 0N1  C29  H21  single    0.970  0.020  1.090
 0N1  C29  H22  single    0.970  0.020  1.090
 0N1  C31  H23  single    0.970  0.020  1.090
 0N1  C31  H24  single    0.970  0.020  1.090
 0N1  N24  H25  single    0.860  0.020  1.020
 0N1  C23  H26  single    0.970  0.020  1.090
 0N1  N30  H27  single    0.890  0.020  1.040
 0N1  C34  H29  single    0.930  0.020  1.080
 0N1  O28  H30  single    0.850  0.020  0.980
 0N1  C21  H31  single    0.970  0.020  1.090
 0N1  C21  H32  single    0.970  0.020  1.090
 0N1  C20  H33  single    0.930  0.020  1.080
 0N1  C11  H34  single    0.970  0.020  1.090
 0N1  C16  H35  single    0.930  0.020  1.080
 0N1  C15  H36  single    0.930  0.020  1.080
 0N1  C14  H37  single    0.930  0.020  1.080
 0N1  C13  H38  single    0.930  0.020  1.080
 0N1  N10  H39  single    0.860  0.020  1.020
 0N1  C7   H40  single    0.970  0.020  1.090
 0N1  C7   H41  single    0.970  0.020  1.090
 0N1  C7   H42  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
 0N1  C13  C12  C11  121.37  3.000
 0N1  C11  C12  C17  119.64  3.000
 0N1  C13  C12  C17  118.93  3.000
 0N1  H1   C6   C5   119.40  3.000
 0N1  H1   C6   C1   119.43  3.000
 0N1  C5   C6   C1   121.17  3.000
 0N1  C7   C1   C2   120.40  3.000
 0N1  C2   C1   C6   118.39  3.000
 0N1  C7   C1   C6   121.22  3.000
 0N1  H2   C2   C3   119.55  3.000
 0N1  H2   C2   C1   119.33  3.000
 0N1  C3   C2   C1   121.12  3.000
 0N1  C8   C5   C4   121.81  3.000
 0N1  C4   C5   C6   119.68  3.000
 0N1  C8   C5   C6   118.46  3.000
 0N1  H3   C4   C3   119.34  3.000
 0N1  H3   C4   C5   120.86  3.000
 0N1  C3   C4   C5   119.79  3.000
 0N1  C25  C3   C4   121.90  3.000
 0N1  C25  C3   C2   118.05  3.000
 0N1  C4   C3   C2   119.78  3.000
 0N1  O9   C8   N10  122.79  3.000
 0N1  N10  C8   C5   115.80  3.000
 0N1  O9   C8   C5   121.42  3.000
 0N1  H4   C17  C16  119.64  3.000
 0N1  H4   C17  C12  119.63  3.000
 0N1  C16  C17  C12  120.73  3.000
 0N1  H6   C18  H5   107.12  3.000
 0N1  H6   C18  C11  107.70  3.000
 0N1  H5   C18  C11  109.60  3.000
 0N1  H6   C18  C19  111.03  3.000
 0N1  H5   C18  C19  110.83  3.000
 0N1  C11  C18  C19  110.45  3.000
 0N1  H7   C19  C20  119.06  3.000
 0N1  H7   C19  C18  116.07  3.000
 0N1  C20  C19  C18  124.70  3.000
 0N1  H8   C37  C32  119.08  3.000
 0N1  H8   C37  C36  119.16  3.000
 0N1  C32  C37  C36  121.76  3.000
 0N1  H12  C39  H11  107.83  3.000
 0N1  H12  C39  H10  107.56  3.000
 0N1  H11  C39  H10  107.86  3.000
 0N1  H12  C39  C38  111.29  3.000
 0N1  H11  C39  C38  111.49  3.000
 0N1  H10  C39  C38  110.65  3.000
 0N1  H15  C40  H14  107.88  3.000
 0N1  H15  C40  H13  107.36  3.000
 0N1  H14  C40  H13  107.85  3.000
 0N1  H15  C40  C38  110.56  3.000
 0N1  H14  C40  C38  111.56  3.000
 0N1  H13  C40  C38  111.45  3.000
 0N1  H17  C41  H16  107.27  3.000
 0N1  H17  C41  O22  111.07  3.000
 0N1  H16  C41  O22  111.47  3.000
 0N1  H17  C41  C23  109.22  3.000
 0N1  H16  C41  C23  110.22  3.000
 0N1  O22  C41  C23  107.59  3.000
 0N1  H18  C35  C34  119.35  3.000
 0N1  H18  C35  C36  120.02  3.000
 0N1  C34  C35  C36  120.63  3.000
 0N1  C35  C36  C38  120.91  3.000
 0N1  C38  C36  C37  120.76  3.000
 0N1  C35  C36  C37  118.32  3.000
 0N1  H19  C33  C34  119.96  3.000
 0N1  H19  C33  C32  119.86  3.000
 0N1  C34  C33  C32  120.18  3.000
 0N1  N24  C25  O26  121.76  3.000
 0N1  N24  C25  C3   119.07  3.000
 0N1  O26  C25  C3   119.17  3.000
 0N1  H20  C27  O28  110.52  3.000
 0N1  H20  C27  C23  108.50  3.000
 0N1  O28  C27  C23  108.59  3.000
 0N1  H20  C27  C29  108.53  3.000
 0N1  O28  C27  C29  109.10  3.000
 0N1  C23  C27  C29  111.60  3.000
 0N1  H22  C29  H21  107.34  3.000
 0N1  H22  C29  N30  107.93  3.000
 0N1  H21  C29  N30  113.24  3.000
 0N1  H22  C29  C27  109.04  3.000
 0N1  H21  C29  C27  110.99  3.000
 0N1  N30  C29  C27  108.20  3.000
 0N1  H24  C31  H23  106.35  3.000
 0N1  H24  C31  N30  112.71  3.000
 0N1  H23  C31  N30  107.59  3.000
 0N1  H24  C31  C32  109.35  3.000
 0N1  H23  C31  C32  109.68  3.000
 0N1  N30  C31  C32  111.03  3.000
 0N1  C31  C32  C33  120.87  3.000
 0N1  C33  C32  C37  118.87  3.000
 0N1  C31  C32  C37  120.26  3.000
 0N1  H25  N24  C23  115.67  3.000
 0N1  H25  N24  C25  114.14  3.000
 0N1  C23  N24  C25  129.50  3.000
 0N1  H26  C23  N24  108.74  3.000
 0N1  H26  C23  C27  107.65  3.000
 0N1  N24  C23  C27  109.78  3.000
 0N1  H26  C23  C41  108.31  3.000
 0N1  C27  C23  C41  112.11  3.000
 0N1  N24  C23  C41  110.16  3.000
 0N1  H27  N30  C31  109.15  3.000
 0N1  H27  N30  C29  109.65  3.000
 0N1  C31  N30  C29  114.15  3.000
 0N1  H29  C34  C33  119.88  3.000
 0N1  H29  C34  C35  119.88  3.000
 0N1  C33  C34  C35  120.24  3.000
 0N1  H30  O28  C27  103.91  3.000
 0N1  C21  O22  C41  115.61  3.000
 0N1  H32  C21  H31  107.21  3.000
 0N1  H32  C21  C20  110.27  3.000
 0N1  H31  C21  C20  111.53  3.000
 0N1  H32  C21  O22  110.79  3.000
 0N1  H31  C21  O22  110.71  3.000
 0N1  C20  C21  O22  106.39  3.000
 0N1  H33  C20  C21  116.82  3.000
 0N1  H33  C20  C19  119.85  3.000
 0N1  C21  C20  C19  123.15  3.000
 0N1  H34  C11  N10  107.75  3.000
 0N1  H34  C11  C18  107.93  3.000
 0N1  N10  C11  C18  108.72  3.000
 0N1  H34  C11  C12  108.26  3.000
 0N1  C18  C11  C12  110.89  3.000
 0N1  N10  C11  C12  113.12  3.000
 0N1  H35  C16  C15  120.14  3.000
 0N1  H35  C16  C17  119.82  3.000
 0N1  C15  C16  C17  120.04  3.000
 0N1  H36  C15  C14  120.23  3.000
 0N1  H36  C15  C16  120.21  3.000
 0N1  C14  C15  C16  119.56  3.000
 0N1  H37  C14  C13  119.71  3.000
 0N1  H37  C14  C15  120.04  3.000
 0N1  C13  C14  C15  120.25  3.000
 0N1  H38  C13  C14  119.46  3.000
 0N1  H38  C13  C12  120.03  3.000
 0N1  C14  C13  C12  120.50  3.000
 0N1  H39  N10  C11  117.83  3.000
 0N1  H39  N10  C8   119.05  3.000
 0N1  C11  N10  C8   123.01  3.000
 0N1  H42  C7   H41  108.08  3.000
 0N1  H42  C7   H40  107.53  3.000
 0N1  H41  C7   H40  107.18  3.000
 0N1  H42  C7   C1   111.64  3.000
 0N1  H41  C7   C1   111.42  3.000
 0N1  H40  C7   C1   110.80  3.000
 0N1  H9   C38  C36  107.43  3.000
 0N1  H9   C38  C40  107.76  3.000
 0N1  C36  C38  C40  111.70  3.000
 0N1  H9   C38  C39  107.80  3.000
 0N1  C40  C38  C39  110.80  3.000
 0N1  C36  C38  C39  111.16  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
 0N1  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 0N1  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 0N1  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 0N1  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 0N1  CONST_05  C4   C5   C6   C1      0.00   0.0  0
 0N1  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 0N1  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 0N1  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 0N1  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 0N1  CONST_10  C14  C13  C12  C17     0.00   0.0  0
 0N1  CONST_11  C34  C33  C32  C37     0.00   0.0  0
 0N1  CONST_12  C34  C35  C36  C37     0.00   0.0  0
 0N1  CONST_13  C32  C33  C34  C35     0.00   0.0  0
 0N1  CONST_14  C32  C37  C36  C35     0.00   0.0  0
 0N1  CONST_15  C33  C32  C37  C36     0.00   0.0  0
 0N1  CONST_16  C33  C34  C35  C36     0.00   0.0  0
 0N1  CONST_17  C13  C14  C15  C16     0.00   0.0  0
 0N1  CONST_18  C13  C12  C17  C16     0.00   0.0  0
 0N1  CONST_19  C16  C17  C12  C11   180.00   0.0  0
 0N1  CONST_20  C14  C13  C12  C11   180.00   0.0  0
 0N1  CONST_21  C11  N10  C8   C5    180.00   0.0  0
 0N1  CONST_22  C23  N24  C25  C3      0.00   0.0  0
 0N1  CONST_23  C7   C1   C6   C5    180.00   0.0  0
 0N1  CONST_24  C7   C1   C2   C3    180.00   0.0  0
 0N1  CONST_25  C32  C37  C36  C38   180.00   0.0  0
 0N1  CONST_26  C34  C35  C36  C38   180.00   0.0  0
 0N1  CONST_27  C31  C32  C37  C36   180.00   0.0  0
 0N1  CONST_28  C34  C33  C32  C31   180.00   0.0  0
 0N1  CONST_29  C23  N24  C25  O26   180.00   0.0  0
 0N1  CONST_30  O9   C8   N10  C11     0.00   0.0  0
 0N1  CONST_31  H35  C16  C17  C12   180.00   0.0  0
 0N1  CONST_32  H37  C14  C13  C12   180.00   0.0  0
 0N1  CONST_33  H2   C2   C1   C6    180.00   0.0  0
 0N1  CONST_34  H3   C4   C5   C6    180.00   0.0  0
 0N1  CONST_35  H1   C6   C1   C2    180.00   0.0  0
 0N1  CONST_36  H36  C15  C16  C17   180.00   0.0  0
 0N1  CONST_37  H38  C13  C12  C17   180.00   0.0  0
 0N1  CONST_38  H19  C33  C32  C37   180.00   0.0  0
 0N1  CONST_39  H18  C35  C36  C37   180.00   0.0  0
 0N1  CONST_40  H8   C37  C36  C35   180.00   0.0  0
 0N1  CONST_41  H29  C34  C35  C36   180.00   0.0  0
 0N1  CONST_42  H4   C17  C12  C11     0.00   0.0  0
 0N1  CONST_43  H39  N10  C8   C5      0.00   0.0  0
 0N1  CONST_44  H25  N24  C25  C3    180.00   0.0  0
 0N1  Var_01    C21  C20  C19  C18   170.96   0.0  0
 0N1  Var_02    N10  C8   C5   C6    153.14  30.0  1
 0N1  Var_03    N24  C25  C3   C2    129.29  30.0  1
 0N1  Var_04    O22  C21  C20  C19  -106.41  30.0  1
 0N1  Var_05    C20  C21  O22  C41   165.11  30.0  1
 0N1  Var_06    C11  C18  C19  C20  -113.12  30.0  1
 0N1  Var_07    H7   C19  C20  C21    -4.20   0.0  0
 0N1  Var_08    H16  C41  O22  C21    78.00  30.0  1
 0N1  Var_09    N30  C31  C32  C37   -56.29  30.0  1
 0N1  Var_10    C39  C38  C36  C37   114.04  30.0  2
 0N1  Var_11    H40  C7   C1   C6    105.02  30.0  2
 0N1  Var_12    C32  C31  N30  C29   176.86  30.0  1
 0N1  Var_13    H10  C39  C38  C36  -178.26  30.0  3
 0N1  Var_14    H13  C40  C38  C36   -64.17  30.0  3
 0N1  Var_15    C31  N30  C29  C27  -162.34  30.0  2

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
 0N1  chir_01  C27  C29  C23  O28  positiv
 0N1  chir_02  C23  N24  C27  C41  positiv
 0N1  chir_03  C11  C12  N10  C18  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
 0N1  plan-1  C6   0.020
 0N1  plan-1  C1   0.020
 0N1  plan-1  C2   0.020
 0N1  plan-1  C5   0.020
 0N1  plan-1  C4   0.020
 0N1  plan-1  C3   0.020
 0N1  plan-1  C8   0.020
 0N1  plan-1  C25  0.020
 0N1  plan-1  C7   0.020
 0N1  plan-1  H1   0.020
 0N1  plan-1  H2   0.020
 0N1  plan-1  H3   0.020
 0N1  plan-2  C18  0.020
 0N1  plan-2  C19  0.020
 0N1  plan-2  C21  0.020
 0N1  plan-2  C20  0.020
 0N1  plan-2  H7   0.020
 0N1  plan-2  H33  0.020
 0N1  plan-3  C37  0.020
 0N1  plan-3  C35  0.020
 0N1  plan-3  C36  0.020
 0N1  plan-3  C33  0.020
 0N1  plan-3  C31  0.020
 0N1  plan-3  C32  0.020
 0N1  plan-3  C34  0.020
 0N1  plan-3  H18  0.020
 0N1  plan-3  H19  0.020
 0N1  plan-3  H29  0.020
 0N1  plan-3  H8   0.020
 0N1  plan-3  C38  0.020
 0N1  plan-4  C12  0.020
 0N1  plan-4  C17  0.020
 0N1  plan-4  C11  0.020
 0N1  plan-4  C16  0.020
 0N1  plan-4  C15  0.020
 0N1  plan-4  C14  0.020
 0N1  plan-4  C13  0.020
 0N1  plan-4  H4   0.020
 0N1  plan-4  H35  0.020
 0N1  plan-4  H36  0.020
 0N1  plan-4  H37  0.020
 0N1  plan-4  H38  0.020
 0N1  plan-5  C5   0.020
 0N1  plan-5  C8   0.020
 0N1  plan-5  C11  0.020
 0N1  plan-5  N10  0.020
 0N1  plan-5  H39  0.020
 0N1  plan-5  O9   0.020
 0N1  plan-6  C3   0.020
 0N1  plan-6  C25  0.020
 0N1  plan-6  O26  0.020
 0N1  plan-6  N24  0.020
 0N1  plan-6  C23  0.020
 0N1  plan-6  H25  0.020

