# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 09:58:25 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N'-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N,N-dipropylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3
#
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
 L01  L01  N'-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  80  39  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L01
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
 L01  C1    C  CH3   0  -0.668  -7.4707   0.5140   0.0679
 L01  C2    C  CH2   0  -0.431  -6.5836   1.3395   0.9891
 L01  C3    C  CH2   0  -0.303  -5.1096   1.0021   0.7918
 L01  N4    N  NT    0  -0.450  -4.2245   1.7264   1.6951
 L01  C5    C  CH2   0  -0.310  -4.0009   1.1082   2.9934
 L01  C6    C  CH2   0  -0.455  -3.0226  -0.0618   2.9558
 L01  C7    C  CH3   0  -0.679  -2.7197  -0.5793   4.3542
 L01  C8    C  C     0   0.523  -3.8538   2.9788   1.3600
 L01  O9    O  O     0  -0.491  -4.2398   3.5271   0.3348
 L01  C10   C  CR6   0  -0.045  -2.9337   3.7322   2.2734
 L01  C11   C  CR16  0  -0.275  -3.2685   5.0399   2.6105
 L01  C12   C  CR16  0  -0.232  -2.4079   5.8032   3.3857
 L01  C13   C  CR16  0  -0.273  -1.1969   5.2794   3.8096
 L01  C14   C  CR6   0  -0.019  -0.8520   3.9724   3.4796
 L01  C15   C  CR16  0  -0.316  -1.7199   3.2100   2.7051
 L01  C16   C  C     0   0.531   0.4588   3.4305   3.9543
 L01  O17   O  O     0  -0.475   1.4470   4.1417   4.0329
 L01  N18   N  NH1   0  -0.635   0.4386   2.1284   4.2965
 L01  C19   C  CH1   0  -0.140   1.5747   1.3963   4.8089
 L01  C21   C  CH2   0  -0.562   1.2675   0.8252   6.1995
 L01  C22   C  CR6   0   0.176   0.8539   1.9007   7.1633
 L01  C23   C  CR16  0  -0.296   1.7997   2.7727   7.6985
 L01  C24   C  CR16  0  -0.240   1.4190   3.7961   8.5539
 L01  C25   C  CR16  0  -0.271   0.0805   3.9658   8.8870
 L01  C26   C  CR16  0  -0.237  -0.8704   3.1029   8.3610
 L01  C27   C  CR16  0  -0.325  -0.4827   2.0788   7.5064
 L01  C28   C  CH1   0   0.068   2.0504   0.3236   3.8176
 L01  O30   O  OH1   0  -0.666   2.5059   0.9095   2.6200
 L01  C31   C  CH2   0  -0.288   0.9602  -0.6649   3.4401
 L01  N32   N  NH1   0  -0.600   1.4881  -1.7793   2.6836
 L01  C35   C  CH2   0  -0.307   0.4671  -2.7518   2.3576
 L01  C36   C  CR6   0   0.091   1.0251  -3.9703   1.6680
 L01  C37   C  CR16  0  -0.324   2.3101  -4.4372   1.9467
 L01  C38   C  CR16  0  -0.226   2.7671  -5.5913   1.3330
 L01  C39   C  CR16  0  -0.398   1.9702  -6.3052   0.4442
 L01  C40   C  CR6   0   0.399   0.6876  -5.8407   0.1653
 L01  O41   O  O2    0  -0.474  -0.1745  -6.4444  -0.6768
 L01  C42   C  CH3   0  -0.436   0.2191  -7.6531  -1.2936
 L01  C43   C  CR16  0  -0.403   0.2290  -4.6714   0.7750
 L01  H1C1  H  HCH3  0   0.221  -7.3387  -0.5554   0.2418
 L01  H1C2  H  HCH3  0   0.234  -8.5241   0.7453   0.2248
 L01  H1C3  H  HCH3  0   0.223  -7.2436   0.7092  -0.9815
 L01  H2C1  H  HCH2  0   0.223  -6.8658   1.1570   2.0299
 L01  H2C2  H  HCH2  0   0.231  -6.7414   2.4032   0.8019
 L01  H3C1  H  HCH2  0   0.246  -4.9524  -0.0647   0.9620
 L01  H3C2  H  HCH2  0   0.250  -4.8122   1.1982  -0.2385
 L01  H5C1  H  HCH2  0   0.262  -4.9645   0.7624   3.3794
 L01  H5C2  H  HCH2  0   0.259  -3.6522   1.8621   3.6980
 L01  H6C1  H  HCH2  0   0.247  -3.4274  -0.8734   2.3466
 L01  H6C2  H  HCH2  0   0.226  -2.0973   0.2480   2.4615
 L01  H7C1  H  HCH3  0   0.245  -3.6207  -0.9383   4.8528
 L01  H7C2  H  HCH3  0   0.243  -2.0073  -1.4035   4.3242
 L01  H7C3  H  HCH3  0   0.204  -2.2959   0.2046   4.9887
 L01  H11   H  HCR6  0   0.269  -4.2057   5.4630   2.2729
 L01  H12   H  HCR6  0   0.269  -2.6800   6.8148   3.6550
 L01  H13   H  HCR6  0   0.268  -0.5255   5.8813   4.4073
 L01  H15   H  HCR6  0   0.270  -1.4306   2.2140   2.3944
 L01  H18   H  HNH1  0   0.382  -0.4556   1.6653   4.3194
 L01  H19   H  HCH1  0   0.281   2.3866   2.1190   4.9233
 L01  H211  H  HCH2  0   0.251   0.4841   0.0655   6.1377
 L01  H212  H  HCH2  0   0.269   2.1632   0.3141   6.5604
 L01  H23   H  HCR6  0   0.246   2.8465   2.6496   7.4438
 L01  H24   H  HCR6  0   0.253   2.1677   4.4630   8.9622
 L01  H25   H  HCR6  0   0.253  -0.2171   4.7648   9.5540
 L01  H26   H  HCR6  0   0.253  -1.9154   3.2239   8.6164
 L01  H27   H  HCR6  0   0.242  -1.2326   1.4035   7.1091
 L01  H28   H  HCH1  0   0.215   2.8562  -0.2373   4.3126
 L01  H30   H  HOH1  0   0.455   3.3015   1.4176   2.8066
 L01  H311  H  HCH2  0   0.193   0.1607  -0.1317   2.8988
 L01  H312  H  HCH2  0   0.232   0.5064  -1.0651   4.3507
 L01  H32   H  HNH1  0   0.347   1.9036  -1.4350   1.8263
 L01  H351  H  HCH2  0   0.215  -0.3483  -2.3325   1.7475
 L01  H352  H  HCH2  0   0.244  -0.0008  -3.0735   3.2951
 L01  H37   H  HCR6  0   0.243   2.9434  -3.8968   2.6368
 L01  H38   H  HCR6  0   0.255   3.7653  -5.9525   1.5461
 L01  H39   H  HCR6  0   0.276   2.3605  -7.2038  -0.0138
 L01  H421  H  HCH3  0   0.227   1.0917  -7.5208  -1.9387
 L01  H422  H  HCH3  0   0.258  -0.6201  -7.9762  -1.9049
 L01  H423  H  HCH3  0   0.227   0.4405  -8.4326  -0.5594
 L01  H43   H  HCR6  0   0.252  -0.7691  -4.3158   0.5426

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
 L01  C1   C2    single    1.522  0.020  1.522
 L01  C1   H1C1  single    0.970  0.020  1.090
 L01  C1   H1C2  single    0.970  0.020  1.090
 L01  C1   H1C3  single    0.970  0.020  1.090
 L01  C2   C3    single    1.525  0.020  1.525
 L01  C2   H2C1  single    0.970  0.020  1.090
 L01  C2   H2C2  single    0.970  0.020  1.090
 L01  C3   N4    single    1.457  0.020  1.457
 L01  C3   H3C1  single    0.970  0.020  1.090
 L01  C3   H3C2  single    0.970  0.020  1.090
 L01  N4   C5    single    1.455  0.020  1.455
 L01  N4   C8    single    1.348  0.020  1.348
 L01  C5   C6    single    1.526  0.020  1.526
 L01  C5   H5C1  single    0.970  0.020  1.090
 L01  C5   H5C2  single    0.970  0.020  1.090
 L01  C6   C7    single    1.522  0.020  1.522
 L01  C6   H6C1  single    0.970  0.020  1.090
 L01  C6   H6C2  single    0.970  0.020  1.090
 L01  C7   H7C1  single    0.970  0.020  1.090
 L01  C7   H7C2  single    0.970  0.020  1.090
 L01  C7   H7C3  single    0.970  0.020  1.090
 L01  C8   O9    double    1.225  0.020  1.225
 L01  C8   C10   single    1.500  0.020  1.500
 L01  C10  C11   aromatic  1.391  0.020  1.391
 L01  C10  C15   aromatic  1.390  0.020  1.390
 L01  C11  C12   aromatic  1.387  0.020  1.387
 L01  C11  H11   single    0.930  0.020  1.080
 L01  C12  C13   aromatic  1.386  0.020  1.386
 L01  C12  H12   single    0.930  0.020  1.080
 L01  C13  C14   aromatic  1.391  0.020  1.391
 L01  C13  H13   single    0.930  0.020  1.080
 L01  C14  C15   aromatic  1.391  0.020  1.391
 L01  C14  C16   single    1.496  0.020  1.496
 L01  C15  H15   single    0.930  0.020  1.080
 L01  C16  O17   double    1.220  0.020  1.220
 L01  C16  N18   single    1.346  0.020  1.346
 L01  N18  C19   single    1.445  0.020  1.445
 L01  N18  H18   single    0.860  0.020  1.020
 L01  C19  C21   single    1.534  0.020  1.534
 L01  C19  C28   single    1.536  0.020  1.536
 L01  C19  H19   single    0.970  0.020  1.090
 L01  C21  C22   single    1.502  0.020  1.502
 L01  C21  H211  single    0.970  0.020  1.090
 L01  C21  H212  single    0.970  0.020  1.090
 L01  C22  C23   aromatic  1.393  0.020  1.393
 L01  C22  C27   aromatic  1.391  0.020  1.391
 L01  C23  C24   aromatic  1.387  0.020  1.387
 L01  C23  H23   single    0.930  0.020  1.080
 L01  C24  C25   aromatic  1.390  0.020  1.390
 L01  C24  H24   single    0.930  0.020  1.080
 L01  C25  C26   aromatic  1.388  0.020  1.388
 L01  C25  H25   single    0.930  0.020  1.080
 L01  C26  C27   aromatic  1.389  0.020  1.389
 L01  C26  H26   single    0.930  0.020  1.080
 L01  C27  H27   single    0.930  0.020  1.080
 L01  C28  O30   single    1.409  0.020  1.409
 L01  C28  C31   single    1.519  0.020  1.519
 L01  C28  H28   single    0.970  0.020  1.090
 L01  O30  H30   single    0.850  0.020  0.980
 L01  C31  N32   single    1.447  0.020  1.447
 L01  C31  H311  single    0.970  0.020  1.090
 L01  C31  H312  single    0.970  0.020  1.090
 L01  N32  C35   single    1.447  0.020  1.447
 L01  N32  H32   single    0.890  0.020  1.040
 L01  C35  C36   single    1.507  0.020  1.507
 L01  C35  H351  single    0.970  0.020  1.090
 L01  C35  H352  single    0.970  0.020  1.090
 L01  C36  C37   aromatic  1.395  0.020  1.395
 L01  C36  C43   aromatic  1.387  0.020  1.387
 L01  C37  C38   aromatic  1.385  0.020  1.385
 L01  C37  H37   single    0.930  0.020  1.080
 L01  C38  C39   aromatic  1.391  0.020  1.391
 L01  C38  H38   single    0.930  0.020  1.080
 L01  C39  C40   aromatic  1.392  0.020  1.392
 L01  C39  H39   single    0.930  0.020  1.080
 L01  C40  O41   single    1.348  0.020  1.348
 L01  C40  C43   aromatic  1.396  0.020  1.396
 L01  O41  C42   single    1.413  0.020  1.413
 L01  C42  H421  single    0.970  0.020  1.090
 L01  C42  H422  single    0.970  0.020  1.090
 L01  C42  H423  single    0.970  0.020  1.090
 L01  C43  H43   single    0.930  0.020  1.080

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
 L01  H1C3  C1   H1C2  107.55  3.000
 L01  H1C3  C1   H1C1  107.65  3.000
 L01  H1C2  C1   H1C1  107.57  3.000
 L01  H1C3  C1   C2    111.33  3.000
 L01  H1C2  C1   C2    111.17  3.000
 L01  H1C1  C1   C2    111.38  3.000
 L01  H2C2  C2   H2C1  106.77  3.000
 L01  H2C2  C2   C3    109.46  3.000
 L01  H2C1  C2   C3    109.61  3.000
 L01  H2C2  C2   C1    109.90  3.000
 L01  H2C1  C2   C1    109.58  3.000
 L01  C3    C2   C1    111.41  3.000
 L01  H3C2  C3   H3C1  106.49  3.000
 L01  H3C2  C3   N4    109.31  3.000
 L01  H3C1  C3   N4    107.55  3.000
 L01  H3C2  C3   C2    110.25  3.000
 L01  H3C1  C3   C2    109.59  3.000
 L01  N4    C3   C2    113.39  3.000
 L01  C8    N4   C5    125.04  3.000
 L01  C8    N4   C3    118.33  3.000
 L01  C5    N4   C3    115.79  3.000
 L01  H5C2  C5   H5C1  105.81  3.000
 L01  H5C2  C5   C6    109.97  3.000
 L01  H5C1  C5   C6    109.33  3.000
 L01  H5C2  C5   N4    109.41  3.000
 L01  H5C1  C5   N4    108.28  3.000
 L01  C6    C5   N4    113.73  3.000
 L01  H6C2  C6   H6C1  105.78  3.000
 L01  H6C2  C6   C7    110.07  3.000
 L01  H6C1  C6   C7    109.48  3.000
 L01  H6C2  C6   C5    109.66  3.000
 L01  H6C1  C6   C5    110.24  3.000
 L01  C7    C6   C5    111.46  3.000
 L01  H7C3  C7   H7C2  107.74  3.000
 L01  H7C3  C7   H7C1  106.91  3.000
 L01  H7C2  C7   H7C1  107.68  3.000
 L01  H7C3  C7   C6    111.50  3.000
 L01  H7C2  C7   C6    111.22  3.000
 L01  H7C1  C7   C6    111.57  3.000
 L01  C10   C8   O9    118.57  3.000
 L01  C10   C8   N4    118.94  3.000
 L01  O9    C8   N4    122.49  3.000
 L01  C15   C10  C11   119.21  3.000
 L01  C15   C10  C8    122.43  3.000
 L01  C11   C10  C8    118.17  3.000
 L01  H11   C11  C12   119.77  3.000
 L01  H11   C11  C10   120.01  3.000
 L01  C12   C11  C10   120.21  3.000
 L01  H12   C12  C13   119.82  3.000
 L01  H12   C12  C11   119.85  3.000
 L01  C13   C12  C11   120.34  3.000
 L01  H13   C13  C14   119.99  3.000
 L01  H13   C13  C12   120.06  3.000
 L01  C14   C13  C12   119.94  3.000
 L01  C16   C14  C15   121.67  3.000
 L01  C16   C14  C13   118.83  3.000
 L01  C15   C14  C13   119.49  3.000
 L01  H15   C15  C14   119.82  3.000
 L01  H15   C15  C10   119.33  3.000
 L01  C14   C15  C10   120.79  3.000
 L01  N18   C16  O17   124.02  3.000
 L01  N18   C16  C14   114.70  3.000
 L01  O17   C16  C14   121.27  3.000
 L01  H18   N18  C19   117.18  3.000
 L01  H18   N18  C16   117.63  3.000
 L01  C19   N18  C16   124.62  3.000
 L01  H19   C19  C28   107.41  3.000
 L01  H19   C19  C21   107.45  3.000
 L01  C28   C19  C21   112.77  3.000
 L01  H19   C19  N18   106.62  3.000
 L01  C28   C19  N18   111.61  3.000
 L01  C21   C19  N18   110.64  3.000
 L01  H212  C21  H211  106.32  3.000
 L01  H212  C21  C22   110.41  3.000
 L01  H211  C21  C22   109.66  3.000
 L01  H212  C21  C19   108.02  3.000
 L01  H211  C21  C19   110.54  3.000
 L01  C22   C21  C19   111.73  3.000
 L01  C27   C22  C23   118.51  3.000
 L01  C27   C22  C21   120.95  3.000
 L01  C23   C22  C21   120.50  3.000
 L01  H23   C23  C24   119.58  3.000
 L01  H23   C23  C22   119.61  3.000
 L01  C24   C23  C22   120.82  3.000
 L01  H24   C24  C25   120.03  3.000
 L01  H24   C24  C23   119.82  3.000
 L01  C25   C24  C23   120.15  3.000
 L01  H25   C25  C26   120.28  3.000
 L01  H25   C25  C24   120.17  3.000
 L01  C26   C25  C24   119.55  3.000
 L01  H26   C26  C27   119.80  3.000
 L01  H26   C26  C25   120.16  3.000
 L01  C27   C26  C25   120.03  3.000
 L01  H27   C27  C26   119.43  3.000
 L01  H27   C27  C22   119.62  3.000
 L01  C26   C27  C22   120.94  3.000
 L01  H28   C28  C31   107.80  3.000
 L01  H28   C28  O30   110.97  3.000
 L01  C31   C28  O30   106.94  3.000
 L01  H28   C28  C19   107.02  3.000
 L01  C31   C28  C19   113.11  3.000
 L01  O30   C28  C19   110.99  3.000
 L01  H30   O30  C28   108.78  3.000
 L01  H312  C31  H311  106.54  3.000
 L01  H312  C31  N32   107.77  3.000
 L01  H311  C31  N32   112.35  3.000
 L01  H312  C31  C28   109.21  3.000
 L01  H311  C31  C28   109.12  3.000
 L01  N32   C31  C28   111.68  3.000
 L01  H32   N32  C35   109.09  3.000
 L01  H32   N32  C31   109.30  3.000
 L01  C35   N32  C31   112.21  3.000
 L01  H352  C35  H351  105.63  3.000
 L01  H352  C35  C36   108.18  3.000
 L01  H351  C35  C36   109.18  3.000
 L01  H352  C35  N32   107.80  3.000
 L01  H351  C35  N32   113.03  3.000
 L01  C36   C35  N32   112.65  3.000
 L01  C43   C36  C37   119.22  3.000
 L01  C43   C36  C35   119.40  3.000
 L01  C37   C36  C35   121.34  3.000
 L01  H37   C37  C38   120.40  3.000
 L01  H37   C37  C36   119.97  3.000
 L01  C38   C37  C36   119.63  3.000
 L01  H38   C38  C39   118.86  3.000
 L01  H38   C38  C37   119.68  3.000
 L01  C39   C38  C37   121.45  3.000
 L01  H39   C39  C40   121.66  3.000
 L01  H39   C39  C38   119.36  3.000
 L01  C40   C39  C38   118.98  3.000
 L01  C43   C40  O41   115.97  3.000
 L01  C43   C40  C39   119.64  3.000
 L01  O41   C40  C39   124.39  3.000
 L01  C42   O41  C40   118.54  3.000
 L01  H423  C42  H422  108.78  3.000
 L01  H423  C42  H421  108.72  3.000
 L01  H422  C42  H421  108.67  3.000
 L01  H423  C42  O41   111.91  3.000
 L01  H422  C42  O41   106.54  3.000
 L01  H421  C42  O41   112.11  3.000
 L01  H43   C43  C40   118.90  3.000
 L01  H43   C43  C36   120.03  3.000
 L01  C40   C43  C36   121.07  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
 L01  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 L01  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 L01  CONST_03  C14   C15  C10  C11     0.00   0.0  0
 L01  CONST_04  C14   C13  C12  C11     0.00   0.0  0
 L01  CONST_05  C15   C10  C11  C12     0.00   0.0  0
 L01  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 L01  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 L01  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 L01  CONST_09  C26   C27  C22  C23     0.00   0.0  0
 L01  CONST_10  C26   C25  C24  C23     0.00   0.0  0
 L01  CONST_11  C27   C22  C23  C24     0.00   0.0  0
 L01  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 L01  CONST_13  C39   C38  C37  C36     0.00   0.0  0
 L01  CONST_14  C39   C40  C43  C36     0.00   0.0  0
 L01  CONST_15  C40   C43  C36  C37     0.00   0.0  0
 L01  CONST_16  C40   C39  C38  C37     0.00   0.0  0
 L01  CONST_17  C43   C36  C37  C38     0.00   0.0  0
 L01  CONST_18  C43   C40  C39  C38     0.00   0.0  0
 L01  CONST_19  C12   C11  C10  C8    180.00   0.0  0
 L01  CONST_20  C14   C15  C10  C8    180.00   0.0  0
 L01  CONST_21  C16   C14  C15  C10   180.00   0.0  0
 L01  CONST_22  C16   C14  C13  C12   180.00   0.0  0
 L01  CONST_23  C24   C23  C22  C21   180.00   0.0  0
 L01  CONST_24  C26   C27  C22  C21   180.00   0.0  0
 L01  CONST_25  C38   C37  C36  C35   180.00   0.0  0
 L01  CONST_26  C40   C43  C36  C35   180.00   0.0  0
 L01  CONST_27  O41   C40  C43  C36   180.00   0.0  0
 L01  CONST_28  O41   C40  C39  C38   180.00   0.0  0
 L01  CONST_29  H12   C12  C11  C10   180.00   0.0  0
 L01  CONST_30  H15   C15  C10  C11   180.00   0.0  0
 L01  CONST_31  H13   C13  C12  C11   180.00   0.0  0
 L01  CONST_32  H11   C11  C12  C13   180.00   0.0  0
 L01  CONST_33  H24   C24  C23  C22   180.00   0.0  0
 L01  CONST_34  H26   C26  C27  C22   180.00   0.0  0
 L01  CONST_35  H27   C27  C22  C23   180.00   0.0  0
 L01  CONST_36  H25   C25  C24  C23   180.00   0.0  0
 L01  CONST_37  H23   C23  C24  C25   180.00   0.0  0
 L01  CONST_38  H38   C38  C37  C36   180.00   0.0  0
 L01  CONST_39  H43   C43  C36  C37   180.00   0.0  0
 L01  CONST_40  H39   C39  C38  C37   180.00   0.0  0
 L01  CONST_41  H37   C37  C38  C39   180.00   0.0  0
 L01  CONST_42  C10   C8   N4   C3    180.00   0.0  0
 L01  CONST_43  C10   C8   N4   C5      0.00   0.0  0
 L01  CONST_44  C19   N18  C16  C14   180.00   0.0  0
 L01  CONST_45  H18   N18  C16  C14     0.00   0.0  0
 L01  CONST_46  O9    C8   N4   C3      0.00   0.0  0
 L01  CONST_47  O9    C8   N4   C5    180.00   0.0  0
 L01  CONST_48  C19   N18  C16  O17     0.00   0.0  0
 L01  Var_01    C11   C10  C8   N4   -132.19  30.0  2
 L01  Var_02    O17   C16  C14  C13   -35.13  30.0  2
 L01  Var_03    C23   C22  C21  C19   -74.90  30.0  2
 L01  Var_04    C37   C36  C35  N32    31.76  30.0  2
 L01  Var_05    C43   C40  O41  C42  -178.18  30.0  2
 L01  Var_06    C36   C35  N32  C31  -175.31  30.0  3
 L01  Var_07    H421  C42  O41  C40   -62.50  30.0  3
 L01  Var_08    N4    C3   C2   C1   -177.46  30.0  3
 L01  Var_09    C5    N4   C3   C2     86.84  30.0  3
 L01  Var_10    C6    C5   N4   C3     77.24  30.0  3
 L01  Var_11    C7    C6   C5   N4    174.31  30.0  3
 L01  Var_12    C35   N32  C31  C28   178.00  30.0  3
 L01  Var_13    H1C1  C1   C2   C3     59.03  30.0  3
 L01  Var_14    H7C1  C7   C6   C5     60.73  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
 L01  chir_01  C19  N18  C21  C28  negativ
 L01  chir_02  C28  O30  C19  C31  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
 L01  plan-1  C8   0.020
 L01  plan-1  C10  0.020
 L01  plan-1  C11  0.020
 L01  plan-1  C12  0.020
 L01  plan-1  C13  0.020
 L01  plan-1  C14  0.020
 L01  plan-1  C15  0.020
 L01  plan-1  C16  0.020
 L01  plan-1  H11  0.020
 L01  plan-1  H12  0.020
 L01  plan-1  H13  0.020
 L01  plan-1  H15  0.020
 L01  plan-2  C21  0.020
 L01  plan-2  C22  0.020
 L01  plan-2  C23  0.020
 L01  plan-2  C24  0.020
 L01  plan-2  C25  0.020
 L01  plan-2  C26  0.020
 L01  plan-2  C27  0.020
 L01  plan-2  H23  0.020
 L01  plan-2  H24  0.020
 L01  plan-2  H25  0.020
 L01  plan-2  H26  0.020
 L01  plan-2  H27  0.020
 L01  plan-3  C35  0.020
 L01  plan-3  C36  0.020
 L01  plan-3  C37  0.020
 L01  plan-3  C38  0.020
 L01  plan-3  C39  0.020
 L01  plan-3  C40  0.020
 L01  plan-3  O41  0.020
 L01  plan-3  C43  0.020
 L01  plan-3  H37  0.020
 L01  plan-3  H38  0.020
 L01  plan-3  H39  0.020
 L01  plan-3  H43  0.020
 L01  plan-4  C3   0.020
 L01  plan-4  N4   0.020
 L01  plan-4  C5   0.020
 L01  plan-4  C8   0.020
 L01  plan-4  O9   0.020
 L01  plan-4  C10  0.020
 L01  plan-5  C14  0.020
 L01  plan-5  C16  0.020
 L01  plan-5  O17  0.020
 L01  plan-5  N18  0.020
 L01  plan-5  C19  0.020
 L01  plan-5  H18  0.020

