# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:22:55 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  73  39  .  2022-07-22  2022-07-26
;
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  -0.185   1.0939   2.1335   1.6817
 0CA  C30  C  CR6    0   0.046  -4.4012  -3.3496   1.1922
 0CA  C14  C  CR16   0  -0.450   1.9930   1.2178   1.1487
 0CA  C16  C  CR5    0   0.401  -2.0984   3.0153   0.1399
 0CA  C21  C  CH1    0  -0.349  -3.4210   3.6573  -0.1435
 0CA  C22  C  CR6    0   0.083  -2.8994   0.2750  -1.6561
 0CA  C23  C  CR16   0  -0.283  -3.5579  -0.3311  -2.7546
 0CA  C24  C  CR16   0  -0.299  -4.2531  -1.4959  -2.6042
 0CA  C25  C  CR16   0  -0.365  -2.9665  -0.3168  -0.4255
 0CA  C26  C  CR66   0   0.176  -3.6739  -1.5303  -0.2377
 0CA  C27  C  CR66   0   0.094  -4.3268  -2.1316  -1.3422
 0CA  C11  C  CR6    0   0.401   1.7442   0.5463  -0.0564
 0CA  N9   N  N      0  -0.669   7.7459  -0.2346  -2.1334
 0CA  C2   C  CH2    0  -0.348   5.6855  -2.3473  -0.0679
 0CA  C3   C  CH2    0  -0.447   4.2748  -2.0203  -0.5539
 0CA  C4   C  CH1    0   0.039   3.8364  -0.6645  -0.0208
 0CA  C5   C  CH2    0  -0.474   4.8665   0.4092  -0.3536
 0CA  C6   C  CH2    0  -0.325   6.2474  -0.0226   0.1340
 0CA  C31  C  CR16   0  -0.355  -3.7356  -2.1605   1.0225
 0CA  N33  N  N      0  -0.651  -4.3448  -3.2466   3.5735
 0CA  N34  N  NH2    0  -0.821  -4.5914  -5.3452   2.5287
 0CA  C29  C  CR16   0  -0.294  -5.0553  -3.9413   0.0850
 0CA  C28  C  CR16   0  -0.298  -5.0223  -3.3444  -1.1451
 0CA  N15  N  NR5    0  -0.585  -1.5208   2.1237  -0.7469
 0CA  C38  C  CH3    0  -0.652  -4.0793   4.1645   1.1355
 0CA  C39  C  CH3    0  -0.645  -3.2710   4.8000  -1.1545
 0CA  C17  C  CR15   0  -0.485  -1.2524   3.2066   1.1926
 0CA  C18  C  CR56   0   0.074  -0.0951   2.3880   0.9807
 0CA  C35  C  C      0   0.387   1.4320   2.8220   2.9972
 0CA  O36  O  OC    -1  -0.595   2.5164   2.5161   3.5323
 0CA  O37  O  O      0  -0.585   0.5980   3.6388   3.4343
 0CA  C19  C  CR56   0   0.360  -0.3136   1.7144  -0.2419
 0CA  C12  C  CR16   0  -0.452   0.5807   0.7938  -0.7720
 0CA  O10  O  O2     0  -0.507   2.5699  -0.3851  -0.5984
 0CA  N1   N  NT     0  -0.426   6.6238  -1.3034  -0.4366
 0CA  C8   C  CH3    0  -0.772   7.4775  -2.6722  -2.2817
 0CA  H1   H  HCR6   0   0.255   2.9009   1.0364   1.7064
 0CA  H2   H  HCH1   0   0.244  -4.0868   2.9031  -0.5783
 0CA  H3   H  HCR6   0   0.257  -3.5043   0.1409  -3.7288
 0CA  H4   H  HCR6   0   0.258  -4.7535  -1.9465  -3.4527
 0CA  H5   H  HCR6   0   0.257  -2.4752   0.1299   0.4311
 0CA  H9   H  HCH2   0   0.249   5.6894  -2.4374   1.0226
 0CA  H10  H  HCH2   0   0.274   6.0033  -3.3136  -0.4512
 0CA  H11  H  HCH2   0   0.232   4.2590  -2.0098  -1.6489
 0CA  H12  H  HCH2   0   0.248   3.5823  -2.7971  -0.2210
 0CA  H13  H  HCH1   0   0.220   3.7416  -0.7484   1.0701
 0CA  H14  H  HCH2   0   0.236   4.8960   0.5636  -1.4361
 0CA  H15  H  HCH2   0   0.249   4.5966   1.3636   0.1044
 0CA  H16  H  HCH2   0   0.263   6.9959   0.7229  -0.1194
 0CA  H17  H  HCH2   0   0.241   6.2435  -0.1263   1.2237
 0CA  H19  H  HCR6   0   0.253  -3.2349  -1.7025   1.8664
 0CA  H20  H  H      0   0.323  -4.3351  -3.8048   4.4231
 0CA  H21  H  HNH2   0   0.395  -4.2553  -5.8611   1.7319
 0CA  H22  H  HNH2   0   0.392  -4.4582  -5.8293   3.4026
 0CA  H23  H  HCR6   0   0.260  -5.6088  -4.8630   0.2089
 0CA  H24  H  HCR6   0   0.259  -5.5364  -3.8004  -1.9823
 0CA  H25  H  HCH2   0   0.284  -1.3699   1.3744  -2.6638
 0CA  H26  H  HCH2   0   0.288  -2.8106   2.2885  -2.3614
 0CA  H27  H  HCH3   0   0.223  -3.4944   4.9637   1.5934
 0CA  H28  H  HCH3   0   0.236  -5.0678   4.5680   0.9148
 0CA  H29  H  HCH3   0   0.234  -4.1974   3.3682   1.8705
 0CA  H30  H  HCH3   0   0.227  -2.6613   5.6017  -0.7342
 0CA  H31  H  HCH3   0   0.232  -2.7943   4.4757  -2.0803
 0CA  H32  H  HCH3   0   0.233  -4.2466   5.2144  -1.4123
 0CA  H33  H  HCR5   0   0.234  -1.4286   3.8611   2.0268
 0CA  H35  H  HCR6   0   0.256   0.3883   0.2704  -1.7008
 0CA  H37  H  HCH3   0   0.263   8.1503  -2.5862  -3.1321
 0CA  H38  H  HCH3   0   0.259   7.9016  -3.3988  -1.5883
 0CA  H39  H  HCH3   0   0.258   6.5332  -3.0787  -2.6470
 0CA  H6   H  H      0   0.324   8.2656  -0.4363  -2.9784
 0CA  C20  C  CH2    0  -0.387  -2.1410   1.5547  -1.9104
 0CA  C7   C  C      0   0.394   7.2901  -1.3220  -1.6368
 0CA  C32  C  C      0   0.333  -4.4283  -3.9888   2.5371

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  1.390  0.020  1.390
 0CA  C13  C18  aromatic  1.404  0.020  1.404
 0CA  C30  C31  aromatic  1.373  0.020  1.373
 0CA  C30  C29  aromatic  1.416  0.020  1.416
 0CA  C14  C11  aromatic  1.402  0.020  1.402
 0CA  C14  H1   single    0.930  0.020  1.080
 0CA  C16  N15  aromatic  1.384  0.020  1.384
 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    1.509  0.020  1.509
 0CA  C22  C23  aromatic  1.417  0.020  1.417
 0CA  C23  H3   single    0.930  0.020  1.080
 0CA  C24  C23  aromatic  1.365  0.020  1.365
 0CA  C24  H4   single    0.930  0.020  1.080
 0CA  C25  C22  aromatic  1.367  0.020  1.367
 0CA  C25  H5   single    0.930  0.020  1.080
 0CA  C26  C25  aromatic  1.417  0.020  1.417
 0CA  C26  C27  aromatic  1.417  0.020  1.417
 0CA  C27  C24  aromatic  1.415  0.020  1.415
 0CA  C11  O10  single    1.358  0.020  1.358
 0CA  C11  C12  aromatic  1.388  0.020  1.388
 0CA  C2   C3   single    1.527  0.020  1.527
 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    1.521  0.020  1.521
 0CA  C4   O10  single    1.420  0.020  1.420
 0CA  C4   H13  single    0.970  0.020  1.090
 0CA  C5   C4   single    1.525  0.020  1.525
 0CA  C5   H14  single    0.970  0.020  1.090
 0CA  C5   H15  single    0.970  0.020  1.090
 0CA  C6   N1   single    1.452  0.020  1.452
 0CA  C6   C5   single    1.527  0.020  1.527
 0CA  C6   H16  single    0.970  0.020  1.090
 0CA  C6   H17  single    0.970  0.020  1.090
 0CA  C7   N9   double    1.279  0.020  1.279
 0CA  C31  C26  aromatic  1.410  0.020  1.410
 0CA  C31  H19  single    0.930  0.020  1.080
 0CA  C32  C30  single    1.489  0.020  1.489
 0CA  N33  C32  double    1.277  0.020  1.277
 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  1.368  0.020  1.368
 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    1.436  0.020  1.436
 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  1.364  0.020  1.364
 0CA  C17  H33  single    0.930  0.020  1.080
 0CA  C18  C17  aromatic  1.433  0.020  1.433
 0CA  C18  C19  aromatic  1.413  0.020  1.413
 0CA  C35  O36  deloc     1.247  0.020  1.247
 0CA  C35  C13  single    1.523  0.020  1.523
 0CA  O37  C35  deloc     1.247  0.020  1.247
 0CA  C19  C12  aromatic  1.389  0.020  1.389
 0CA  C19  N15  aromatic  1.371  0.020  1.371
 0CA  C12  H35  single    0.930  0.020  1.080
 0CA  N1   C7   single    1.373  0.020  1.373
 0CA  N1   C2   single    1.451  0.020  1.451
 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  122.52  3.000
 0CA  C35  C13  C14  119.05  3.000
 0CA  C18  C13  C14  118.43  3.000
 0CA  C29  C30  C32  121.23  3.000
 0CA  C32  C30  C31  119.48  3.000
 0CA  C29  C30  C31  119.29  3.000
 0CA  H1   C14  C11  120.82  3.000
 0CA  H1   C14  C13  117.14  3.000
 0CA  C11  C14  C13  122.05  3.000
 0CA  C17  C16  N15  109.03  3.000
 0CA  C17  C16  C21  129.34  3.000
 0CA  N15  C16  C21  121.58  3.000
 0CA  H2   C21  C39  108.11  3.000
 0CA  C39  C21  C38  110.32  3.000
 0CA  H2   C21  C38  107.42  3.000
 0CA  C39  C21  C16  110.98  3.000
 0CA  H2   C21  C16  108.46  3.000
 0CA  C38  C21  C16  111.41  3.000
 0CA  C20  C22  C25  122.92  3.000
 0CA  C25  C22  C23  119.33  3.000
 0CA  C20  C22  C23  117.75  3.000
 0CA  H3   C23  C24  119.73  3.000
 0CA  C24  C23  C22  121.09  3.000
 0CA  H3   C23  C22  119.18  3.000
 0CA  H4   C24  C27  119.20  3.000
 0CA  C27  C24  C23  120.54  3.000
 0CA  H4   C24  C23  120.26  3.000
 0CA  H5   C25  C26  118.32  3.000
 0CA  C26  C25  C22  120.96  3.000
 0CA  H5   C25  C22  120.71  3.000
 0CA  C31  C26  C27  119.12  3.000
 0CA  C31  C26  C25  121.53  3.000
 0CA  C27  C26  C25  119.35  3.000
 0CA  C28  C27  C26  118.86  3.000
 0CA  C28  C27  C24  122.41  3.000
 0CA  C26  C27  C24  118.72  3.000
 0CA  O10  C11  C12  115.23  3.000
 0CA  C12  C11  C14  120.43  3.000
 0CA  O10  C11  C14  124.33  3.000
 0CA  H6   N9   C7   109.73  3.000
 0CA  H10  C2   H9   106.09  3.000
 0CA  H10  C2   N1   111.15  3.000
 0CA  H9   C2   N1   108.06  3.000
 0CA  N1   C2   C3   111.24  3.000
 0CA  H10  C2   C3   110.38  3.000
 0CA  H9   C2   C3   109.76  3.000
 0CA  H12  C3   H11  107.60  3.000
 0CA  H12  C3   C4   110.14  3.000
 0CA  H11  C3   C4   109.73  3.000
 0CA  C4   C3   C2   110.21  3.000
 0CA  H12  C3   C2   109.65  3.000
 0CA  H11  C3   C2   109.48  3.000
 0CA  H13  C4   O10  110.00  3.000
 0CA  H13  C4   C5   109.21  3.000
 0CA  O10  C4   C5   112.04  3.000
 0CA  C5   C4   C3   110.88  3.000
 0CA  H13  C4   C3   107.75  3.000
 0CA  O10  C4   C3   106.85  3.000
 0CA  H15  C5   H14  107.35  3.000
 0CA  H15  C5   C6   109.67  3.000
 0CA  H14  C5   C6   109.37  3.000
 0CA  C6   C5   C4   110.01  3.000
 0CA  H15  C5   C4   110.90  3.000
 0CA  H14  C5   C4   109.49  3.000
 0CA  H17  C6   H16  107.44  3.000
 0CA  H17  C6   N1   107.97  3.000
 0CA  H16  C6   N1   109.58  3.000
 0CA  H17  C6   C5   109.97  3.000
 0CA  H16  C6   C5   110.77  3.000
 0CA  N1   C6   C5   111.00  3.000
 0CA  H19  C31  C26  119.15  3.000
 0CA  H19  C31  C30  119.61  3.000
 0CA  C26  C31  C30  121.24  3.000
 0CA  H20  N33  C32  111.07  3.000
 0CA  H22  N34  H21  113.32  3.000
 0CA  H22  N34  C32  117.12  3.000
 0CA  H21  N34  C32  118.27  3.000
 0CA  H23  C29  C28  119.15  3.000
 0CA  H23  C29  C30  120.18  3.000
 0CA  C28  C29  C30  120.66  3.000
 0CA  H24  C28  C29  120.00  3.000
 0CA  H24  C28  C27  119.18  3.000
 0CA  C29  C28  C27  120.82  3.000
 0CA  C19  N15  C20  124.09  3.000
 0CA  C19  N15  C16  108.89  3.000
 0CA  C20  N15  C16  126.46  3.000
 0CA  H29  C38  H28  107.98  3.000
 0CA  H29  C38  H27  108.07  3.000
 0CA  H28  C38  H27  107.45  3.000
 0CA  H29  C38  C21  111.67  3.000
 0CA  H28  C38  C21  110.16  3.000
 0CA  H27  C38  C21  111.35  3.000
 0CA  H32  C39  H31  107.65  3.000
 0CA  H32  C39  H30  108.15  3.000
 0CA  H31  C39  H30  107.53  3.000
 0CA  H32  C39  C21  110.58  3.000
 0CA  H31  C39  C21  112.39  3.000
 0CA  H30  C39  C21  110.39  3.000
 0CA  H33  C17  C18  126.50  3.000
 0CA  C18  C17  C16  107.86  3.000
 0CA  H33  C17  C16  125.64  3.000
 0CA  C19  C18  C17  105.98  3.000
 0CA  C19  C18  C13  118.47  3.000
 0CA  C17  C18  C13  135.54  3.000
 0CA  O37  C35  O36  126.29  3.000
 0CA  O37  C35  C13  116.78  3.000
 0CA  O36  C35  C13  116.92  3.000
 0CA  C12  C19  C18  123.15  3.000
 0CA  C12  C19  N15  128.63  3.000
 0CA  C18  C19  N15  108.21  3.000
 0CA  H35  C12  C19  122.22  3.000
 0CA  H35  C12  C11  120.30  3.000
 0CA  C19  C12  C11  117.47  3.000
 0CA  C4   O10  C11  121.00  3.000
 0CA  C7   N1   C6   118.78  3.000
 0CA  C7   N1   C2   121.74  3.000
 0CA  C6   N1   C2   111.54  3.000
 0CA  H39  C8   H38  107.53  3.000
 0CA  H39  C8   H37  107.63  3.000
 0CA  H38  C8   H37  108.02  3.000
 0CA  H39  C8   C7   111.67  3.000
 0CA  H38  C8   C7   111.91  3.000
 0CA  H37  C8   C7   109.91  3.000
 0CA  H26  C20  H25  105.01  3.000
 0CA  H26  C20  N15  109.48  3.000
 0CA  H25  C20  N15  108.61  3.000
 0CA  N15  C20  C22  114.62  3.000
 0CA  H26  C20  C22  109.36  3.000
 0CA  H25  C20  C22  109.32  3.000
 0CA  C8   C7   N1   116.51  3.000
 0CA  C8   C7   N9   123.41  3.000
 0CA  N1   C7   N9   120.05  3.000
 0CA  N34  C32  N33  126.13  3.000
 0CA  N34  C32  C30  115.01  3.000
 0CA  N33  C32  C30  118.82  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_62  C8   C7   N1   C6    180.00   0.0  0
 0CA  CONST_63  H20  N33  C32  C30   180.00   0.0  0
 0CA  CONST_65  H22  N34  C32  C30   180.00   0.0  0
 0CA  CONST_66  H6   N9   C7   N1    180.00   0.0  0
 0CA  Var_01    C5   C6   N1   C2    -60.18  30.0  1
 0CA  Var_02    C6   N1   C2   C3     59.79  30.0  1
 0CA  Var_03    N1   C2   C3   C4    -55.86  30.0  1
 0CA  Var_04    N1   C6   C5   C4     56.59  30.0  1
 0CA  Var_05    C22  C20  N15  C16   -88.52  30.0  2
 0CA  Var_06    N15  C20  C22  C23   178.90  30.0  2
 0CA  Var_07    C12  C11  O10  C4    175.44  30.0  2
 0CA  Var_08    O36  C35  C13  C14    -0.15  30.0  3
 0CA  Var_09    N33  C32  C30  C31    28.27  30.0  2
 0CA  Var_10    C38  C21  C16  N15   159.03  30.0  2
 0CA  Var_11    H27  C38  C21  C16    64.61  30.0  3
 0CA  Var_12    H30  C39  C21  C16   -64.56  30.0  3
 0CA  Var_13    H37  C8   C7   N1   -170.82  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  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-2  C32  0.020
 0CA  plan-3  C30  0.020
 0CA  plan-3  N33  0.020
 0CA  plan-3  N34  0.020
 0CA  plan-3  H20  0.020
 0CA  plan-3  H21  0.020
 0CA  plan-3  H22  0.020
 0CA  plan-3  C32  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-5  N9   0.020
 0CA  plan-5  C2   0.020
 0CA  plan-5  C6   0.020
 0CA  plan-5  N1   0.020
 0CA  plan-5  C8   0.020
 0CA  plan-5  H6   0.020
 0CA  plan-5  C7   0.020

