# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 09:57:21 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N
#
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
 0CA  0CA  '1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid'  ligand  74  39  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0CA
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
 0CA  C13  C  CR6   0  -0.155   1.0551   3.0847   1.1285
 0CA  C30  C  CR6   0   0.047  -3.8119  -4.5667  -0.0254
 0CA  C14  C  CR16  0  -0.422   1.8464   1.9442   1.0031
 0CA  C16  C  CR5   0   0.412  -2.2028   3.5453  -0.4496
 0CA  C21  C  CH1   0  -0.352  -3.4797   4.1593  -0.9330
 0CA  C22  C  CR6   0   0.128  -3.0364   0.1715  -0.7131
 0CA  C23  C  CR16  0  -0.281  -3.6027   0.4390   0.5564
 0CA  C24  C  CR16  0  -0.293  -4.0649  -0.5753   1.3456
 0CA  C25  C  CR16  0  -0.391  -2.9501  -1.1221  -1.1491
 0CA  C26  C  CR66  0   0.169  -3.4240  -2.1960  -0.3575
 0CA  C27  C  CR66  0   0.098  -3.9902  -1.9197   0.9118
 0CA  C11  C  CR6   0   0.405   1.4304   0.8542   0.2324
 0CA  N9   N  N     0  -0.687   8.0070  -0.8926  -1.3638
 0CA  C2   C  CH2   0  -0.317   5.3499  -1.9880   0.8843
 0CA  C3   C  CH2   0  -0.443   3.8827  -1.8311   0.4995
 0CA  C4   C  CH1   0   0.022   3.4949  -0.3620   0.5088
 0CA  C5   C  CH2   0  -0.471   4.4247   0.4302  -0.4009
 0CA  C6   C  CH2   0  -0.304   5.8777   0.2066   0.0058
 0CA  C31  C  CR16  0  -0.354  -3.3422  -3.5333  -0.7978
 0CA  C32  C  C     0   0.337  -3.7212  -5.9626  -0.5374
 0CA  N33  N  N     0  -0.651  -2.7952  -6.2533  -1.3683
 0CA  N34  N  NH2   0  -0.822  -4.6368  -6.8312  -0.0159
 0CA  C29  C  CR16  0  -0.294  -4.3712  -4.2833   1.2439
 0CA  C28  C  CR16  0  -0.298  -4.4554  -2.9963   1.6983
 0CA  N15  N  NR5   0  -0.582  -1.7953   2.2886  -0.8511
 0CA  C38  C  CH3   0  -0.656  -3.9227   5.3069  -0.0323
 0CA  C39  C  CH3   0  -0.646  -3.3335   4.6357  -2.3825
 0CA  C17  C  CR15  0  -0.492  -1.2419   4.0942   0.3538
 0CA  C18  C  CR56  0   0.097  -0.1830   3.1435   0.4710
 0CA  C35  C  C     0   0.514   1.5022   4.2278   1.9506
 0CA  O36  O  OH1   0  -0.600   2.6900   4.0403   2.5172
 0CA  O37  O  O     0  -0.442   0.8606   5.2411   2.1086
 0CA  C19  C  CR56  0   0.388  -0.5725   2.0224  -0.2970
 0CA  C12  C  CR16  0  -0.413   0.2081   0.8866  -0.4290
 0CA  O10  O  O2    0  -0.501   2.1395  -0.2894   0.0880
 0CA  N1   N  NT    0  -0.442   6.2014  -1.2042   0.0162
 0CA  C8   C  CH3   0  -0.781   7.4976  -3.1780  -0.6211
 0CA  H1   H  HCR6  0   0.280   2.7919   1.9065   1.5232
 0CA  H2   H  HCH1  0   0.248  -4.2713   3.4017  -0.9005
 0CA  H3   H  HCR6  0   0.258  -3.6688   1.4607   0.9114
 0CA  H4   H  HCR6  0   0.259  -4.4954  -0.3554   2.3149
 0CA  H5   H  HCR6  0   0.256  -2.5120  -1.3449  -2.1162
 0CA  H9   H  HCH2  0   0.233   5.4885  -1.6599   1.9226
 0CA  H10  H  HCH2  0   0.277   5.6210  -3.0391   0.8555
 0CA  H11  H  HCH2  0   0.235   3.7185  -2.2517  -0.4968
 0CA  H12  H  HCH2  0   0.251   3.2645  -2.3897   1.2056
 0CA  H13  H  HCH1  0   0.223   3.5900   0.0038   1.5406
 0CA  H14  H  HCH2  0   0.238   4.2807   0.1027  -1.4349
 0CA  H15  H  HCH2  0   0.252   4.2080   1.5003  -0.3650
 0CA  H16  H  HCH2  0   0.269   6.5457   0.7146  -0.6828
 0CA  H17  H  HCH2  0   0.229   6.0533   0.6313   1.0027
 0CA  H19  H  HCR6  0   0.254  -2.9111  -3.7463  -1.7681
 0CA  H20  H  H     0   0.324  -2.8661  -7.2202  -1.6737
 0CA  H21  H  HNH2  0   0.396  -5.5231  -6.4676   0.2946
 0CA  H22  H  HNH2  0   0.392  -4.7030  -7.7423  -0.4410
 0CA  H23  H  HCR6  0   0.260  -4.7202  -5.0889   1.8771
 0CA  H24  H  HCR6  0   0.259  -4.8784  -2.7915   2.6742
 0CA  H25  H  HCH2  0   0.286  -1.9704   0.9262  -2.4172
 0CA  H26  H  HCH2  0   0.295  -3.4228   1.8057  -2.0324
 0CA  H27  H  HCH3  0   0.227  -3.1930   6.1177  -0.0273
 0CA  H28  H  HCH3  0   0.241  -4.8676   5.7171  -0.3894
 0CA  H29  H  HCH3  0   0.237  -4.0688   4.9762   0.9960
 0CA  H30  H  HCH3  0   0.230  -2.5949   5.4361  -2.4477
 0CA  H31  H  HCH3  0   0.235  -3.0129   3.8368  -3.0521
 0CA  H32  H  HCH3  0   0.238  -4.2841   5.0187  -2.7550
 0CA  H33  H  HCR5  0   0.246  -1.2905   5.0719   0.7991
 0CA  H34  H  HOH1  0   0.486   2.9214   4.8147   3.0503
 0CA  H35  H  HCR6  0   0.274  -0.1057   0.0375  -1.0232
 0CA  H37  H  HCH3  0   0.263   8.3447  -3.4470  -1.2483
 0CA  H38  H  HCH3  0   0.262   7.7169  -3.5075   0.3951
 0CA  H39  H  HCH3  0   0.258   6.6309  -3.7406  -0.9696
 0CA  H6   H  H     0   0.323   8.7323  -1.4192  -1.8327
 0CA  C20  C  CH2   0  -0.423  -2.5635   1.3086  -1.5834
 0CA  C7   C  C     0   0.406   7.2638  -1.6893  -0.6873

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
 0CA  C13  C14  aromatic  1.394  0.020  1.394
 0CA  C13  C18  aromatic  1.403  0.020  1.403
 0CA  C30  C31  aromatic  1.373  0.020  1.373
 0CA  C30  C29  aromatic  1.416  0.020  1.416
 0CA  C14  C11  aromatic  1.398  0.020  1.398
 0CA  C14  H1   single    0.930  0.020  1.080
 0CA  C16  N15  aromatic  1.381  0.020  1.381
 0CA  C16  C21  single    1.497  0.020  1.497
 0CA  C21  C38  single    1.525  0.020  1.525
 0CA  C21  H2   single    0.970  0.020  1.090
 0CA  C22  C20  single    1.508  0.020  1.508
 0CA  C22  C23  aromatic  1.416  0.020  1.416
 0CA  C23  H3   single    0.930  0.020  1.080
 0CA  C24  C23  aromatic  1.366  0.020  1.366
 0CA  C24  H4   single    0.930  0.020  1.080
 0CA  C25  C22  aromatic  1.368  0.020  1.368
 0CA  C25  H5   single    0.930  0.020  1.080
 0CA  C26  C25  aromatic  1.416  0.020  1.416
 0CA  C26  C27  aromatic  1.417  0.020  1.417
 0CA  C27  C24  aromatic  1.415  0.020  1.415
 0CA  C11  O10  single    1.353  0.020  1.353
 0CA  C11  C12  aromatic  1.390  0.020  1.390
 0CA  C2   C3   single    1.525  0.020  1.525
 0CA  C2   H9   single    0.970  0.020  1.090
 0CA  C2   H10  single    0.970  0.020  1.090
 0CA  C3   H11  single    0.970  0.020  1.090
 0CA  C3   H12  single    0.970  0.020  1.090
 0CA  C4   C3   single    1.519  0.020  1.519
 0CA  C4   O10  single    1.421  0.020  1.421
 0CA  C4   H13  single    0.970  0.020  1.090
 0CA  C5   C4   single    1.523  0.020  1.523
 0CA  C5   H14  single    0.970  0.020  1.090
 0CA  C5   H15  single    0.970  0.020  1.090
 0CA  C6   N1   single    1.448  0.020  1.448
 0CA  C6   C5   single    1.525  0.020  1.525
 0CA  C6   H16  single    0.970  0.020  1.090
 0CA  C6   H17  single    0.970  0.020  1.090
 0CA  C7   N9   double    1.283  0.020  1.283
 0CA  C31  C26  aromatic  1.410  0.020  1.410
 0CA  C31  H19  single    0.930  0.020  1.080
 0CA  C32  C30  single    1.490  0.020  1.490
 0CA  N33  C32  double    1.278  0.020  1.278
 0CA  N33  H20  single    0.890  0.020  1.040
 0CA  N34  C32  single    1.366  0.020  1.366
 0CA  N34  H21  single    0.890  0.020  1.040
 0CA  N34  H22  single    0.890  0.020  1.040
 0CA  C29  C28  aromatic  1.367  0.020  1.367
 0CA  C29  H23  single    0.930  0.020  1.080
 0CA  C28  C27  aromatic  1.412  0.020  1.412
 0CA  C28  H24  single    0.930  0.020  1.080
 0CA  C20  H25  single    0.970  0.020  1.090
 0CA  C20  H26  single    0.970  0.020  1.090
 0CA  N15  C20  single    1.445  0.020  1.445
 0CA  C38  H27  single    0.970  0.020  1.090
 0CA  C38  H28  single    0.970  0.020  1.090
 0CA  C38  H29  single    0.970  0.020  1.090
 0CA  C39  C21  single    1.533  0.020  1.533
 0CA  C39  H30  single    0.970  0.020  1.090
 0CA  C39  H31  single    0.970  0.020  1.090
 0CA  C39  H32  single    0.970  0.020  1.090
 0CA  C17  C16  aromatic  1.368  0.020  1.368
 0CA  C17  H33  single    0.930  0.020  1.080
 0CA  C18  C17  aromatic  1.428  0.020  1.428
 0CA  C18  C19  aromatic  1.414  0.020  1.414
 0CA  C35  O36  single    1.329  0.020  1.329
 0CA  C35  C13  single    1.477  0.020  1.477
 0CA  O36  H34  single    0.850  0.020  0.980
 0CA  O37  C35  double    1.210  0.020  1.210
 0CA  C19  C12  aromatic  1.384  0.020  1.384
 0CA  C19  N15  aromatic  1.369  0.020  1.369
 0CA  C12  H35  single    0.930  0.020  1.080
 0CA  N1   C7   single    1.363  0.020  1.363
 0CA  N1   C2   single    1.447  0.020  1.447
 0CA  C8   C7   single    1.508  0.020  1.508
 0CA  C8   H37  single    0.970  0.020  1.090
 0CA  C8   H38  single    0.970  0.020  1.090
 0CA  C8   H39  single    0.970  0.020  1.090
 0CA  N9   H6   single    0.890  0.020  1.040

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
 0CA  C35  C13  C18  119.70  3.000
 0CA  C35  C13  C14  120.76  3.000
 0CA  C18  C13  C14  119.54  3.000
 0CA  C29  C30  C32  121.32  3.000
 0CA  C32  C30  C31  119.41  3.000
 0CA  C29  C30  C31  119.27  3.000
 0CA  H1   C14  C11  119.92  3.000
 0CA  H1   C14  C13  118.84  3.000
 0CA  C11  C14  C13  121.24  3.000
 0CA  C17  C16  N15  109.19  3.000
 0CA  C17  C16  C21  128.64  3.000
 0CA  N15  C16  C21  122.08  3.000
 0CA  H2   C21  C39  108.17  3.000
 0CA  C39  C21  C38  110.63  3.000
 0CA  H2   C21  C38  107.03  3.000
 0CA  C39  C21  C16  110.58  3.000
 0CA  H2   C21  C16  108.84  3.000
 0CA  C38  C21  C16  111.46  3.000
 0CA  C20  C22  C25  120.62  3.000
 0CA  C25  C22  C23  119.33  3.000
 0CA  C20  C22  C23  120.04  3.000
 0CA  H3   C23  C24  119.36  3.000
 0CA  C24  C23  C22  120.88  3.000
 0CA  H3   C23  C22  119.76  3.000
 0CA  H4   C24  C27  119.23  3.000
 0CA  C27  C24  C23  120.72  3.000
 0CA  H4   C24  C23  120.05  3.000
 0CA  H5   C25  C26  118.55  3.000
 0CA  C26  C25  C22  121.20  3.000
 0CA  H5   C25  C22  120.26  3.000
 0CA  C31  C26  C27  119.19  3.000
 0CA  C31  C26  C25  121.69  3.000
 0CA  C27  C26  C25  119.12  3.000
 0CA  C28  C27  C26  118.81  3.000
 0CA  C28  C27  C24  122.44  3.000
 0CA  C26  C27  C24  118.75  3.000
 0CA  O10  C11  C12  115.44  3.000
 0CA  C12  C11  C14  120.37  3.000
 0CA  O10  C11  C14  124.17  3.000
 0CA  H6   N9   C7   109.67  3.000
 0CA  H10  C2   H9   106.44  3.000
 0CA  H10  C2   N1   111.20  3.000
 0CA  H9   C2   N1   109.35  3.000
 0CA  N1   C2   C3   111.05  3.000
 0CA  H10  C2   C3   109.46  3.000
 0CA  H9   C2   C3   109.23  3.000
 0CA  H12  C3   H11  107.89  3.000
 0CA  H12  C3   C4   110.25  3.000
 0CA  H11  C3   C4   109.82  3.000
 0CA  C4   C3   C2   110.09  3.000
 0CA  H12  C3   C2   109.20  3.000
 0CA  H11  C3   C2   109.55  3.000
 0CA  H13  C4   O10  110.09  3.000
 0CA  H13  C4   C5   109.56  3.000
 0CA  O10  C4   C5   112.26  3.000
 0CA  C5   C4   C3   110.09  3.000
 0CA  H13  C4   C3   107.79  3.000
 0CA  O10  C4   C3   106.92  3.000
 0CA  H15  C5   H14  107.35  3.000
 0CA  H15  C5   C6   108.89  3.000
 0CA  H14  C5   C6   109.48  3.000
 0CA  C6   C5   C4   110.24  3.000
 0CA  H15  C5   C4   111.64  3.000
 0CA  H14  C5   C4   109.17  3.000
 0CA  H17  C6   H16  107.26  3.000
 0CA  H17  C6   N1   109.56  3.000
 0CA  H16  C6   N1   108.84  3.000
 0CA  H17  C6   C5   109.74  3.000
 0CA  H16  C6   C5   110.39  3.000
 0CA  N1   C6   C5   110.96  3.000
 0CA  H19  C31  C26  119.30  3.000
 0CA  H19  C31  C30  119.49  3.000
 0CA  C26  C31  C30  121.21  3.000
 0CA  N34  C32  N33  126.13  3.000
 0CA  N34  C32  C30  115.08  3.000
 0CA  N33  C32  C30  118.75  3.000
 0CA  H20  N33  C32  111.18  3.000
 0CA  H22  N34  H21  113.50  3.000
 0CA  H22  N34  C32  117.27  3.000
 0CA  H21  N34  C32  118.57  3.000
 0CA  H23  C29  C28  119.10  3.000
 0CA  H23  C29  C30  120.18  3.000
 0CA  C28  C29  C30  120.71  3.000
 0CA  H24  C28  C29  120.09  3.000
 0CA  H24  C28  C27  119.09  3.000
 0CA  C29  C28  C27  120.81  3.000
 0CA  C19  N15  C20  123.26  3.000
 0CA  C19  N15  C16  108.84  3.000
 0CA  C20  N15  C16  127.44  3.000
 0CA  H29  C38  H28  107.88  3.000
 0CA  H29  C38  H27  108.10  3.000
 0CA  H28  C38  H27  107.55  3.000
 0CA  H29  C38  C21  111.59  3.000
 0CA  H28  C38  C21  109.97  3.000
 0CA  H27  C38  C21  111.59  3.000
 0CA  H32  C39  H31  107.69  3.000
 0CA  H32  C39  H30  108.19  3.000
 0CA  H31  C39  H30  107.56  3.000
 0CA  H32  C39  C21  110.43  3.000
 0CA  H31  C39  C21  112.39  3.000
 0CA  H30  C39  C21  110.43  3.000
 0CA  H33  C17  C18  127.22  3.000
 0CA  C18  C17  C16  107.58  3.000
 0CA  H33  C17  C16  125.20  3.000
 0CA  C19  C18  C17  106.20  3.000
 0CA  C19  C18  C13  117.68  3.000
 0CA  C17  C18  C13  136.12  3.000
 0CA  O37  C35  O36  122.44  3.000
 0CA  O37  C35  C13  124.08  3.000
 0CA  O36  C35  C13  113.48  3.000
 0CA  H34  O36  C35  109.59  3.000
 0CA  C12  C19  C18  123.17  3.000
 0CA  C12  C19  N15  128.66  3.000
 0CA  C18  C19  N15  108.17  3.000
 0CA  H35  C12  C19  122.16  3.000
 0CA  H35  C12  C11  119.84  3.000
 0CA  C19  C12  C11  118.00  3.000
 0CA  C4   O10  C11  120.75  3.000
 0CA  C7   N1   C6   121.16  3.000
 0CA  C7   N1   C2   125.13  3.000
 0CA  C6   N1   C2   113.62  3.000
 0CA  H39  C8   H38  107.56  3.000
 0CA  H39  C8   H37  107.88  3.000
 0CA  H38  C8   H37  107.82  3.000
 0CA  H39  C8   C7   111.84  3.000
 0CA  H38  C8   C7   111.73  3.000
 0CA  H37  C8   C7   109.85  3.000
 0CA  H26  C20  H25  105.87  3.000
 0CA  H26  C20  N15  108.59  3.000
 0CA  H25  C20  N15  109.61  3.000
 0CA  N15  C20  C22  112.69  3.000
 0CA  H26  C20  C22  109.54  3.000
 0CA  H25  C20  C22  110.29  3.000
 0CA  C8   C7   N1   116.70  3.000
 0CA  C8   C7   N9   123.12  3.000
 0CA  N1   C7   N9   120.18  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
 0CA  CONST_01  C12  C11  C14  C13     0.00   0.0  0
 0CA  CONST_02  C16  C17  C18  C13   180.00   0.0  0
 0CA  CONST_03  C12  C19  C18  C13     0.00   0.0  0
 0CA  CONST_04  N15  C19  C18  C13   180.00   0.0  0
 0CA  CONST_05  C25  C26  C31  C30   180.00   0.0  0
 0CA  CONST_06  C27  C26  C31  C30     0.00   0.0  0
 0CA  CONST_07  C27  C28  C29  C30     0.00   0.0  0
 0CA  CONST_08  C17  C18  C13  C14   180.00   0.0  0
 0CA  CONST_09  C19  C18  C13  C14     0.00   0.0  0
 0CA  CONST_10  C19  C12  C11  C14     0.00   0.0  0
 0CA  CONST_11  C18  C19  N15  C16     0.00   0.0  0
 0CA  CONST_12  C12  C19  N15  C16   180.00   0.0  0
 0CA  CONST_13  C19  C18  C17  C16     0.00   0.0  0
 0CA  CONST_14  C27  C24  C23  C22     0.00   0.0  0
 0CA  CONST_15  C27  C26  C25  C22     0.00   0.0  0
 0CA  CONST_16  C31  C26  C25  C22   180.00   0.0  0
 0CA  CONST_17  C26  C25  C22  C23     0.00   0.0  0
 0CA  CONST_18  C26  C27  C24  C23     0.00   0.0  0
 0CA  CONST_19  C28  C27  C24  C23   180.00   0.0  0
 0CA  CONST_20  C25  C22  C23  C24     0.00   0.0  0
 0CA  CONST_21  C25  C26  C27  C24     0.00   0.0  0
 0CA  CONST_22  C31  C26  C27  C24   180.00   0.0  0
 0CA  CONST_23  C29  C28  C27  C24   180.00   0.0  0
 0CA  CONST_24  C28  C27  C26  C25   180.00   0.0  0
 0CA  CONST_25  C29  C28  C27  C26     0.00   0.0  0
 0CA  CONST_26  C29  C30  C31  C26     0.00   0.0  0
 0CA  CONST_27  C18  C13  C14  C11     0.00   0.0  0
 0CA  CONST_28  C18  C19  C12  C11     0.00   0.0  0
 0CA  CONST_29  N15  C19  C12  C11   180.00   0.0  0
 0CA  CONST_30  C28  C29  C30  C31     0.00   0.0  0
 0CA  CONST_31  C28  C27  C26  C31     0.00   0.0  0
 0CA  CONST_32  C18  C17  C16  N15     0.00   0.0  0
 0CA  CONST_33  C17  C18  C19  N15     0.00   0.0  0
 0CA  CONST_34  C19  N15  C16  C17     0.00   0.0  0
 0CA  CONST_35  C12  C19  C18  C17   180.00   0.0  0
 0CA  CONST_36  O10  C11  C14  C13   180.00   0.0  0
 0CA  CONST_37  C19  N15  C16  C21   180.00   0.0  0
 0CA  CONST_38  C18  C17  C16  C21   180.00   0.0  0
 0CA  CONST_39  C20  C22  C23  C24   180.00   0.0  0
 0CA  CONST_40  C20  C22  C25  C26   180.00   0.0  0
 0CA  CONST_41  C32  C30  C31  C26   180.00   0.0  0
 0CA  CONST_42  C35  C13  C14  C11   180.00   0.0  0
 0CA  CONST_43  C28  C29  C30  C32   180.00   0.0  0
 0CA  CONST_44  C17  C16  N15  C20   180.00   0.0  0
 0CA  CONST_45  C18  C19  N15  C20   180.00   0.0  0
 0CA  CONST_46  C12  C19  N15  C20     0.00   0.0  0
 0CA  CONST_47  C35  C13  C18  C17     0.00   0.0  0
 0CA  CONST_48  C19  C18  C13  C35   180.00   0.0  0
 0CA  CONST_49  O10  C11  C12  C19   180.00   0.0  0
 0CA  CONST_50  H33  C17  C18  C13     0.00   0.0  0
 0CA  CONST_51  H24  C28  C29  C30   180.00   0.0  0
 0CA  CONST_52  H35  C12  C11  C14   180.00   0.0  0
 0CA  CONST_53  H4   C24  C23  C22   180.00   0.0  0
 0CA  CONST_54  H5   C25  C22  C23   180.00   0.0  0
 0CA  CONST_55  H3   C23  C22  C25   180.00   0.0  0
 0CA  CONST_56  H19  C31  C26  C25     0.00   0.0  0
 0CA  CONST_57  H23  C29  C28  C27   180.00   0.0  0
 0CA  CONST_58  H1   C14  C13  C18   180.00   0.0  0
 0CA  CONST_59  C6   N1   C7   N9      0.00   0.0  0
 0CA  CONST_60  C2   N1   C7   N9    180.00   0.0  0
 0CA  CONST_61  C8   C7   N1   C2      0.00   0.0  0
 0CA  CONST_62  C8   C7   N1   C6    180.00   0.0  0
 0CA  CONST_63  H34  O36  C35  C13   180.00   0.0  0
 0CA  CONST_64  H20  N33  C32  C30   180.00   0.0  0
 0CA  CONST_66  H22  N34  C32  C30   180.00   0.0  0
 0CA  CONST_67  H6   N9   C7   N1    180.00   0.0  0
 0CA  Var_01    C5   C6   N1   C2    -57.11  30.0  1
 0CA  Var_02    C6   N1   C2   C3     57.36  30.0  1
 0CA  Var_03    N1   C2   C3   C4    -55.75  30.0  1
 0CA  Var_04    N1   C6   C5   C4     55.32  30.0  1
 0CA  Var_05    C22  C20  N15  C16  -105.15  30.0  2
 0CA  Var_06    N15  C20  C22  C23    45.17  30.0  2
 0CA  Var_07    C12  C11  O10  C4    168.71  30.0  3
 0CA  Var_08    O36  C35  C13  C14     0.26  30.0  2
 0CA  Var_09    N33  C32  C30  C31    27.29  30.0  3
 0CA  Var_10    C38  C21  C16  N15   161.61  30.0  2
 0CA  Var_11    H27  C38  C21  C16    62.34  30.0  3
 0CA  Var_12    H30  C39  C21  C16   -64.33  30.0  3
 0CA  Var_13    H37  C8   C7   N1    177.88  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
 0CA  chir_01  C4  C3  O10  C5  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
 0CA  plan-1  C13  0.020
 0CA  plan-1  C14  0.020
 0CA  plan-1  C16  0.020
 0CA  plan-1  C21  0.020
 0CA  plan-1  C11  0.020
 0CA  plan-1  N15  0.020
 0CA  plan-1  C17  0.020
 0CA  plan-1  C18  0.020
 0CA  plan-1  C35  0.020
 0CA  plan-1  C19  0.020
 0CA  plan-1  C12  0.020
 0CA  plan-1  O10  0.020
 0CA  plan-1  H1   0.020
 0CA  plan-1  H33  0.020
 0CA  plan-1  H35  0.020
 0CA  plan-1  C20  0.020
 0CA  plan-2  C30  0.020
 0CA  plan-2  C22  0.020
 0CA  plan-2  C23  0.020
 0CA  plan-2  C24  0.020
 0CA  plan-2  C25  0.020
 0CA  plan-2  C26  0.020
 0CA  plan-2  C27  0.020
 0CA  plan-2  C31  0.020
 0CA  plan-2  C32  0.020
 0CA  plan-2  C29  0.020
 0CA  plan-2  C28  0.020
 0CA  plan-2  H3   0.020
 0CA  plan-2  H4   0.020
 0CA  plan-2  H5   0.020
 0CA  plan-2  H19  0.020
 0CA  plan-2  H23  0.020
 0CA  plan-2  H24  0.020
 0CA  plan-2  C20  0.020
 0CA  plan-3  N9   0.020
 0CA  plan-3  C2   0.020
 0CA  plan-3  C6   0.020
 0CA  plan-3  N1   0.020
 0CA  plan-3  C8   0.020
 0CA  plan-3  H6   0.020
 0CA  plan-3  C7   0.020
 0CA  plan-4  C13  0.020
 0CA  plan-4  C35  0.020
 0CA  plan-4  O36  0.020
 0CA  plan-4  O37  0.020
 0CA  plan-4  H34  0.020
 0CA  plan-5  C30  0.020
 0CA  plan-5  C32  0.020
 0CA  plan-5  N33  0.020
 0CA  plan-5  N34  0.020
 0CA  plan-5  H20  0.020
 0CA  plan-5  H21  0.020
 0CA  plan-5  H22  0.020

