# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 14:45:20 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H]([NH2+][C@@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C([O-])=O
#
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
 OOQ  OOQ  (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate  ligand  73  38  .  2021-08-17  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OOQ
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
 OOQ  C1   C  CR56   0   0.510    0.0425  -3.3647  -0.1951
 OOQ  C2   C  CR56   0  -0.097   -1.2437  -2.8129  -0.2048
 OOQ  C3   C  CR6    0   0.394   -2.2757  -3.7119  -0.5487
 OOQ  N4   N  N      0  -0.473   -1.9629  -4.9607  -0.9040
 OOQ  C5   C  CR16   0   0.036   -0.6857  -5.3330  -0.8830
 OOQ  N6   N  N      0  -0.468    0.3616  -4.6163  -0.5322
 OOQ  N7   N  NR5    0  -0.525    0.9199  -2.4219   0.2393
 OOQ  C8   C  CR15   0  -0.053    0.2116  -1.2766   0.5042
 OOQ  C9   C  CR5    0  -0.010   -1.1193  -1.4573   0.2424
 OOQ  N10  N  NH2    0  -0.823   -3.5762  -3.3754  -0.5521
 OOQ  C11  C  CR6    0   0.015   -2.1501  -0.4237   0.3742
 OOQ  C12  C  CH1    0  -0.104    2.3567  -2.6689   0.3469
 OOQ  C13  C  CH2    0  -0.456    3.0196  -2.6864  -1.0308
 OOQ  C14  C  CH2    0  -0.456    3.1891  -1.2911  -1.6124
 OOQ  C15  C  CH1    0  -0.089    4.0419  -0.4468  -0.6784
 OOQ  C16  C  CH2    0  -0.474    3.4153  -0.3253   0.7003
 OOQ  C17  C  CH2    0  -0.479    3.0795  -1.7013   1.2821
 OOQ  C18  C  CR16   0  -0.310   -2.2146   0.3833   1.5103
 OOQ  C19  C  CR16   0  -0.311   -3.1701   1.3811   1.6296
 OOQ  C20  C  CR6    0   0.313   -4.0810   1.5844   0.6045
 OOQ  C21  C  CR16   0  -0.286   -4.0348   0.7987  -0.5404
 OOQ  C22  C  CR16   0  -0.341   -3.0718  -0.1905  -0.6502
 OOQ  O23  O  O2     0  -0.511   -4.9772   2.6107   0.7291
 OOQ  N24  N  NT2    1  -0.689    4.2313   0.9005  -1.2913
 OOQ  C25  C  C      0   0.443    5.2161   3.1231  -1.5482
 OOQ  C26  C  CH1    0  -0.221    5.0447   1.9321  -0.5678
 OOQ  C27  C  CH2    0  -0.439    6.3980   1.3516  -0.1681
 OOQ  C28  C  CH1    0  -0.235    7.3275   2.3315   0.5535
 OOQ  C29  C  CH3    0  -0.667    6.6940   2.8901   1.8233
 OOQ  C30  C  CH3    0  -0.651    8.6406   1.6250   0.8762
 OOQ  C31  C  CR6    0   0.347   -6.3096   2.3653   0.5526
 OOQ  C32  C  CR16   0  -0.330   -7.0782   3.4050   0.0438
 OOQ  C33  C  CR16   0  -0.248   -8.4473   3.2353  -0.1031
 OOQ  C34  C  CR16   0  -0.269   -9.0510   2.0332   0.2429
 OOQ  C35  C  CR16   0  -0.247   -8.2713   1.0012   0.7476
 OOQ  C36  C  CR16   0  -0.325   -6.9013   1.1584   0.9085
 OOQ  O37  O  O      0  -0.589    5.3188   2.8032  -2.7487
 OOQ  O38  O  OC    -1  -0.570    5.2638   4.2510  -1.0429
 OOQ  H1   H  HCR6   0   0.246   -0.4909  -6.3577  -1.1823
 OOQ  H2   H  HCR5   0   0.300    0.6928  -0.3805   0.8548
 OOQ  H3   H  HNH2   0   0.397   -4.2562  -4.1077  -0.6701
 OOQ  H4   H  HNH2   0   0.407   -3.8912  -2.5399  -0.0913
 OOQ  H5   H  HCH1   0   0.281    2.4483  -3.6677   0.7764
 OOQ  H6   H  HCH2   0   0.248    4.0013  -3.1559  -0.9224
 OOQ  H7   H  HCH2   0   0.269    2.4507  -3.3153  -1.7156
 OOQ  H8   H  HCH2   0   0.273    3.6640  -1.3596  -2.5937
 OOQ  H9   H  HCH2   0   0.247    2.2139  -0.8159  -1.7654
 OOQ  H10  H  HCH1   0   0.296    5.0329  -0.8964  -0.6025
 OOQ  H11  H  HCH2   0   0.273    4.0995   0.1710   1.3913
 OOQ  H12  H  HCH2   0   0.252    2.5331   0.3167   0.6424
 OOQ  H13  H  HCH2   0   0.271    2.5290  -1.5823   2.2170
 OOQ  H14  H  HCH2   0   0.271    4.0181  -2.1922   1.5495
 OOQ  H15  H  HCR6   0   0.256   -1.5205   0.2168   2.3245
 OOQ  H16  H  HCR6   0   0.272   -3.2110   1.9953   2.5202
 OOQ  H17  H  HCR6   0   0.280   -4.7320   0.9655  -1.3520
 OOQ  H18  H  HCR6   0   0.270   -3.0236  -0.7723  -1.5624
 OOQ  H19  H  HNT2   0   0.444    4.6514   0.8116  -2.2239
 OOQ  H20  H  HNT2   0   0.453    3.3072   1.2991  -1.4705
 OOQ  H21  H  HCH1   0   0.290    4.4672   2.2338   0.3057
 OOQ  H22  H  HCH2   0   0.240    6.2558   0.4931   0.4960
 OOQ  H23  H  HCH2   0   0.248    6.8986   0.9744  -1.0661
 OOQ  H24  H  HCH1   0   0.230    7.5498   3.1671  -0.1160
 OOQ  H25  H  HCH3   0   0.213    6.3638   2.0833   2.4833
 OOQ  H26  H  HCH3   0   0.230    7.4128   3.4945   2.3791
 OOQ  H27  H  HCH3   0   0.233    5.8349   3.5235   1.6045
 OOQ  H28  H  HCH3   0   0.215    8.4775   0.7969   1.5701
 OOQ  H29  H  HCH3   0   0.226    9.1114   1.2192  -0.0211
 OOQ  H30  H  HCH3   0   0.229    9.3479   2.3124   1.3427
 OOQ  H31  H  HCR6   0   0.269   -6.6058   4.3393  -0.2320
 OOQ  H32  H  HCR6   0   0.262   -9.0416   4.0491  -0.4980
 OOQ  H33  H  HCR6   0   0.257  -10.1180   1.9025   0.1226
 OOQ  H34  H  HCR6   0   0.263   -8.7292   0.0616   1.0286
 OOQ  H35  H  HCR6   0   0.277   -6.3115   0.3468   1.3152

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
 OOQ  C34  C35  aromatic  1.388  0.020  1.388
 OOQ  C34  C33  aromatic  1.389  0.020  1.389
 OOQ  C35  C36  aromatic  1.388  0.020  1.388
 OOQ  C33  C32  aromatic  1.387  0.020  1.387
 OOQ  C36  C31  aromatic  1.390  0.020  1.390
 OOQ  C32  C31  aromatic  1.389  0.020  1.389
 OOQ  C31  O23  single    1.366  0.020  1.366
 OOQ  N10  C3   single    1.343  0.020  1.343
 OOQ  O23  C20  single    1.368  0.020  1.368
 OOQ  C21  C20  aromatic  1.389  0.020  1.389
 OOQ  C21  C22  aromatic  1.385  0.020  1.385
 OOQ  C20  C19  aromatic  1.386  0.020  1.386
 OOQ  C3   N4   aromatic  1.336  0.020  1.336
 OOQ  C3   C2   aromatic  1.411  0.020  1.411
 OOQ  N4   C5   aromatic  1.330  0.020  1.330
 OOQ  C22  C11  aromatic  1.398  0.020  1.398
 OOQ  C19  C18  aromatic  1.387  0.020  1.387
 OOQ  C11  C18  aromatic  1.395  0.020  1.395
 OOQ  C11  C9   single    1.466  0.020  1.466
 OOQ  C2   C9   aromatic  1.433  0.020  1.433
 OOQ  C2   C1   aromatic  1.400  0.020  1.400
 OOQ  C5   N6   aromatic  1.317  0.020  1.317
 OOQ  C9   C8   aromatic  1.368  0.020  1.368
 OOQ  C1   N6   aromatic  1.335  0.020  1.335
 OOQ  C1   N7   aromatic  1.359  0.020  1.359
 OOQ  C30  C28  single    1.526  0.020  1.526
 OOQ  C8   N7   aromatic  1.372  0.020  1.372
 OOQ  N7   C12  single    1.462  0.020  1.462
 OOQ  C13  C12  single    1.529  0.020  1.529
 OOQ  C13  C14  single    1.521  0.020  1.521
 OOQ  C28  C29  single    1.525  0.020  1.525
 OOQ  C28  C27  single    1.531  0.020  1.531
 OOQ  C12  C17  single    1.528  0.020  1.528
 OOQ  C14  C15  single    1.521  0.020  1.521
 OOQ  C27  C26  single    1.526  0.020  1.526
 OOQ  O37  C25  deloc     1.247  0.020  1.247
 OOQ  C26  C25  single    1.552  0.020  1.552
 OOQ  C26  N24  single    1.500  0.020  1.500
 OOQ  C17  C16  single    1.531  0.020  1.531
 OOQ  C15  N24  single    1.492  0.020  1.492
 OOQ  C15  C16  single    1.519  0.020  1.519
 OOQ  C25  O38  deloc     1.237  0.020  1.237
 OOQ  C5   H1   single    0.930  0.020  1.080
 OOQ  C8   H2   single    0.930  0.020  1.080
 OOQ  N10  H3   single    0.890  0.020  1.040
 OOQ  N10  H4   single    0.890  0.020  1.040
 OOQ  C12  H5   single    0.970  0.020  1.090
 OOQ  C13  H6   single    0.970  0.020  1.090
 OOQ  C13  H7   single    0.970  0.020  1.090
 OOQ  C14  H8   single    0.970  0.020  1.090
 OOQ  C14  H9   single    0.970  0.020  1.090
 OOQ  C15  H10  single    0.970  0.020  1.090
 OOQ  C16  H11  single    0.970  0.020  1.090
 OOQ  C16  H12  single    0.970  0.020  1.090
 OOQ  C17  H13  single    0.970  0.020  1.090
 OOQ  C17  H14  single    0.970  0.020  1.090
 OOQ  C18  H15  single    0.930  0.020  1.080
 OOQ  C19  H16  single    0.930  0.020  1.080
 OOQ  C21  H17  single    0.930  0.020  1.080
 OOQ  C22  H18  single    0.930  0.020  1.080
 OOQ  N24  H19  single    0.890  0.020  1.040
 OOQ  N24  H20  single    0.890  0.020  1.040
 OOQ  C26  H21  single    0.970  0.020  1.090
 OOQ  C27  H22  single    0.970  0.020  1.090
 OOQ  C27  H23  single    0.970  0.020  1.090
 OOQ  C28  H24  single    0.970  0.020  1.090
 OOQ  C29  H25  single    0.970  0.020  1.090
 OOQ  C29  H26  single    0.970  0.020  1.090
 OOQ  C29  H27  single    0.970  0.020  1.090
 OOQ  C30  H28  single    0.970  0.020  1.090
 OOQ  C30  H29  single    0.970  0.020  1.090
 OOQ  C30  H30  single    0.970  0.020  1.090
 OOQ  C32  H31  single    0.930  0.020  1.080
 OOQ  C33  H32  single    0.930  0.020  1.080
 OOQ  C34  H33  single    0.930  0.020  1.080
 OOQ  C35  H34  single    0.930  0.020  1.080
 OOQ  C36  H35  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
 OOQ  N7   C1   N6   125.22  3.000
 OOQ  N7   C1   C2   108.78  3.000
 OOQ  N6   C1   C2   125.99  3.000
 OOQ  C9   C2   C3   137.92  3.000
 OOQ  C9   C2   C1   106.92  3.000
 OOQ  C3   C2   C1   115.00  3.000
 OOQ  N10  C3   N4   117.41  3.000
 OOQ  N4   C3   C2   119.29  3.000
 OOQ  N10  C3   C2   123.30  3.000
 OOQ  C5   N4   C3   118.83  3.000
 OOQ  H1   C5   N6   116.40  3.000
 OOQ  H1   C5   N4   115.60  3.000
 OOQ  N6   C5   N4   127.99  3.000
 OOQ  C5   N6   C1   112.79  3.000
 OOQ  C12  N7   C8   129.35  3.000
 OOQ  C12  N7   C1   122.74  3.000
 OOQ  C8   N7   C1   107.90  3.000
 OOQ  H2   C8   C9   127.40  3.000
 OOQ  H2   C8   N7   121.82  3.000
 OOQ  C9   C8   N7   110.78  3.000
 OOQ  C11  C9   C8   125.00  3.000
 OOQ  C8   C9   C2   105.61  3.000
 OOQ  C11  C9   C2   129.36  3.000
 OOQ  H4   N10  H3   116.55  3.000
 OOQ  H4   N10  C3   120.70  3.000
 OOQ  H3   N10  C3   118.18  3.000
 OOQ  C22  C11  C18  118.03  3.000
 OOQ  C18  C11  C9   120.91  3.000
 OOQ  C22  C11  C9   121.04  3.000
 OOQ  H5   C12  C17  107.40  3.000
 OOQ  H5   C12  C13  107.93  3.000
 OOQ  C17  C12  C13  110.72  3.000
 OOQ  H5   C12  N7   105.44  3.000
 OOQ  C17  C12  N7   113.77  3.000
 OOQ  C13  C12  N7   111.21  3.000
 OOQ  H7   C13  H6   106.44  3.000
 OOQ  H7   C13  C14  110.31  3.000
 OOQ  H6   C13  C14  109.37  3.000
 OOQ  H7   C13  C12  110.27  3.000
 OOQ  H6   C13  C12  107.75  3.000
 OOQ  C14  C13  C12  112.48  3.000
 OOQ  H9   C14  H8   106.78  3.000
 OOQ  H9   C14  C15  110.13  3.000
 OOQ  H8   C14  C15  110.04  3.000
 OOQ  H9   C14  C13  110.62  3.000
 OOQ  H8   C14  C13  109.54  3.000
 OOQ  C15  C14  C13  109.69  3.000
 OOQ  H10  C15  N24  106.58  3.000
 OOQ  H10  C15  C16  110.15  3.000
 OOQ  N24  C15  C16  110.66  3.000
 OOQ  H10  C15  C14  108.87  3.000
 OOQ  C16  C15  C14  111.74  3.000
 OOQ  N24  C15  C14  108.68  3.000
 OOQ  H12  C16  H11  105.81  3.000
 OOQ  H12  C16  C17  111.78  3.000
 OOQ  H11  C16  C17  107.78  3.000
 OOQ  H12  C16  C15  109.38  3.000
 OOQ  H11  C16  C15  110.62  3.000
 OOQ  C17  C16  C15  111.31  3.000
 OOQ  H14  C17  H13  105.82  3.000
 OOQ  H14  C17  C16  107.97  3.000
 OOQ  H13  C17  C16  109.77  3.000
 OOQ  H14  C17  C12  105.77  3.000
 OOQ  H13  C17  C12  110.78  3.000
 OOQ  C16  C17  C12  116.13  3.000
 OOQ  H15  C18  C19  119.19  3.000
 OOQ  H15  C18  C11  119.59  3.000
 OOQ  C19  C18  C11  121.21  3.000
 OOQ  H16  C19  C20  120.02  3.000
 OOQ  H16  C19  C18  120.33  3.000
 OOQ  C20  C19  C18  119.65  3.000
 OOQ  O23  C20  C21  121.41  3.000
 OOQ  C21  C20  C19  120.30  3.000
 OOQ  O23  C20  C19  118.23  3.000
 OOQ  H17  C21  C22  119.89  3.000
 OOQ  H17  C21  C20  120.60  3.000
 OOQ  C22  C21  C20  119.50  3.000
 OOQ  H18  C22  C21  118.78  3.000
 OOQ  H18  C22  C11  119.89  3.000
 OOQ  C21  C22  C11  121.31  3.000
 OOQ  C31  O23  C20  119.49  3.000
 OOQ  H20  N24  H19  104.15  3.000
 OOQ  H20  N24  C26  107.86  3.000
 OOQ  H19  N24  C26  106.01  3.000
 OOQ  H20  N24  C15  108.02  3.000
 OOQ  H19  N24  C15  110.29  3.000
 OOQ  C26  N24  C15  119.46  3.000
 OOQ  O38  C25  O37  128.63  3.000
 OOQ  O38  C25  C26  116.48  3.000
 OOQ  O37  C25  C26  114.86  3.000
 OOQ  H21  C26  C27  111.43  3.000
 OOQ  H21  C26  C25  110.63  3.000
 OOQ  C27  C26  C25  111.07  3.000
 OOQ  H21  C26  N24  106.84  3.000
 OOQ  C25  C26  N24  106.44  3.000
 OOQ  C27  C26  N24  110.23  3.000
 OOQ  H23  C27  H22  106.66  3.000
 OOQ  H23  C27  C28  109.22  3.000
 OOQ  H22  C27  C28  107.15  3.000
 OOQ  H23  C27  C26  108.76  3.000
 OOQ  H22  C27  C26  110.01  3.000
 OOQ  C28  C27  C26  114.73  3.000
 OOQ  H24  C28  C30  107.96  3.000
 OOQ  H24  C28  C29  108.32  3.000
 OOQ  C30  C28  C29  110.55  3.000
 OOQ  H24  C28  C27  108.90  3.000
 OOQ  C29  C28  C27  112.00  3.000
 OOQ  C30  C28  C27  109.01  3.000
 OOQ  H27  C29  H26  107.44  3.000
 OOQ  H27  C29  H25  108.18  3.000
 OOQ  H26  C29  H25  107.47  3.000
 OOQ  H27  C29  C28  111.92  3.000
 OOQ  H26  C29  C28  110.69  3.000
 OOQ  H25  C29  C28  110.96  3.000
 OOQ  H30  C30  H29  107.83  3.000
 OOQ  H30  C30  H28  107.62  3.000
 OOQ  H29  C30  H28  107.74  3.000
 OOQ  H30  C30  C28  110.89  3.000
 OOQ  H29  C30  C28  111.68  3.000
 OOQ  H28  C30  C28  110.91  3.000
 OOQ  C36  C31  C32  120.52  3.000
 OOQ  C32  C31  O23  116.90  3.000
 OOQ  C36  C31  O23  122.53  3.000
 OOQ  H31  C32  C33  120.61  3.000
 OOQ  H31  C32  C31  119.84  3.000
 OOQ  C33  C32  C31  119.55  3.000
 OOQ  H32  C33  C34  120.20  3.000
 OOQ  H32  C33  C32  119.25  3.000
 OOQ  C34  C33  C32  120.55  3.000
 OOQ  H33  C34  C35  120.30  3.000
 OOQ  H33  C34  C33  120.37  3.000
 OOQ  C35  C34  C33  119.33  3.000
 OOQ  H34  C35  C36  119.06  3.000
 OOQ  H34  C35  C34  120.14  3.000
 OOQ  C36  C35  C34  120.80  3.000
 OOQ  H35  C36  C35  119.75  3.000
 OOQ  H35  C36  C31  121.00  3.000
 OOQ  C35  C36  C31  119.25  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
 OOQ  CONST_01  N4   C3   C2   C1      0.00   0.0  0
 OOQ  CONST_02  C11  C9   C2   C1    180.00   0.0  0
 OOQ  CONST_03  C8   C9   C2   C1      0.00   0.0  0
 OOQ  CONST_04  N4   C5   N6   C1      0.00   0.0  0
 OOQ  CONST_05  C9   C8   N7   C1      0.00   0.0  0
 OOQ  CONST_06  C5   N4   C3   C2      0.00   0.0  0
 OOQ  CONST_09  N7   C8   C9   C2      0.00   0.0  0
 OOQ  CONST_10  C5   N6   C1   C2      0.00   0.0  0
 OOQ  CONST_11  C8   N7   C1   C2      0.00   0.0  0
 OOQ  CONST_12  N6   C5   N4   C3      0.00   0.0  0
 OOQ  CONST_13  C11  C9   C2   C3      0.00   0.0  0
 OOQ  CONST_14  C8   C9   C2   C3    180.00   0.0  0
 OOQ  CONST_15  N6   C1   C2   C3      0.00   0.0  0
 OOQ  CONST_16  N7   C1   C2   C3    180.00   0.0  0
 OOQ  CONST_17  C9   C2   C3   N4    180.00   0.0  0
 OOQ  CONST_18  N7   C1   N6   C5    180.00   0.0  0
 OOQ  CONST_19  C9   C2   C1   N6    180.00   0.0  0
 OOQ  CONST_20  C8   N7   C1   N6    180.00   0.0  0
 OOQ  CONST_21  C9   C2   C1   N7      0.00   0.0  0
 OOQ  CONST_22  C11  C9   C8   N7    180.00   0.0  0
 OOQ  CONST_25  C21  C22  C11  C9    180.00   0.0  0
 OOQ  CONST_26  C19  C18  C11  C9    180.00   0.0  0
 OOQ  CONST_27  C20  C21  C22  C11     0.00   0.0  0
 OOQ  CONST_28  C20  C19  C18  C11     0.00   0.0  0
 OOQ  CONST_29  C21  C20  C19  C18     0.00   0.0  0
 OOQ  CONST_30  C21  C22  C11  C18     0.00   0.0  0
 OOQ  CONST_31  C22  C21  C20  C19     0.00   0.0  0
 OOQ  CONST_32  C22  C11  C18  C19     0.00   0.0  0
 OOQ  CONST_33  C34  C35  C36  C31     0.00   0.0  0
 OOQ  CONST_34  C34  C33  C32  C31     0.00   0.0  0
 OOQ  CONST_35  C35  C34  C33  C32     0.00   0.0  0
 OOQ  CONST_36  C35  C36  C31  C32     0.00   0.0  0
 OOQ  CONST_37  C36  C35  C34  C33     0.00   0.0  0
 OOQ  CONST_38  C36  C31  C32  C33     0.00   0.0  0
 OOQ  CONST_39  C12  N7   C1   C2    180.00   0.0  0
 OOQ  CONST_40  C12  N7   C1   N6      0.00   0.0  0
 OOQ  CONST_41  C12  N7   C8   C9    180.00   0.0  0
 OOQ  CONST_42  N10  C3   C2   C1    180.00   0.0  0
 OOQ  CONST_43  N10  C3   N4   C5    180.00   0.0  0
 OOQ  CONST_44  N10  C3   C2   C9      0.00   0.0  0
 OOQ  CONST_45  O23  C20  C19  C18   180.00   0.0  0
 OOQ  CONST_46  O23  C20  C21  C22   180.00   0.0  0
 OOQ  CONST_47  C35  C36  C31  O23   180.00   0.0  0
 OOQ  CONST_48  C33  C32  C31  O23   180.00   0.0  0
 OOQ  CONST_49  H1   C5   N6   C1    180.00   0.0  0
 OOQ  CONST_50  H2   C8   N7   C1    180.00   0.0  0
 OOQ  CONST_51  H18  C22  C11  C9      0.00   0.0  0
 OOQ  CONST_52  H15  C18  C11  C9      0.00   0.0  0
 OOQ  CONST_53  H17  C21  C22  C11   180.00   0.0  0
 OOQ  CONST_54  H16  C19  C18  C11   180.00   0.0  0
 OOQ  CONST_55  H34  C35  C36  C31   180.00   0.0  0
 OOQ  CONST_56  H32  C33  C32  C31   180.00   0.0  0
 OOQ  CONST_57  H33  C34  C33  C32   180.00   0.0  0
 OOQ  CONST_58  H35  C36  C31  C32   180.00   0.0  0
 OOQ  CONST_59  H31  C32  C33  C34   180.00   0.0  0
 OOQ  CONST_60  H3   N10  C3   C2    180.00   0.0  0
 OOQ  Var_01    C15  C14  C13  C12    59.20  30.0  1
 OOQ  Var_02    C15  C16  C17  C12   -46.94  30.0  1
 OOQ  Var_03    C36  C31  O23  C20    33.24  30.0  3
 OOQ  Var_04    C30  C28  C27  C26  -179.35  30.0  3
 OOQ  Var_05    H28  C30  C28  C27   -63.61  30.0  3
 OOQ  Var_06    H25  C29  C28  C27    54.31  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
 OOQ  chir_01  C12  N7   C13  C17  negativ
 OOQ  chir_02  C15  N24  C14  C16  positiv
 OOQ  chir_03  C26  N24  C25  C27  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
 OOQ  plan-1  C9   0.020
 OOQ  plan-1  C11  0.020
 OOQ  plan-1  C18  0.020
 OOQ  plan-1  C19  0.020
 OOQ  plan-1  C20  0.020
 OOQ  plan-1  C21  0.020
 OOQ  plan-1  C22  0.020
 OOQ  plan-1  O23  0.020
 OOQ  plan-1  H15  0.020
 OOQ  plan-1  H16  0.020
 OOQ  plan-1  H17  0.020
 OOQ  plan-1  H18  0.020
 OOQ  plan-2  O23  0.020
 OOQ  plan-2  C31  0.020
 OOQ  plan-2  C32  0.020
 OOQ  plan-2  C33  0.020
 OOQ  plan-2  C34  0.020
 OOQ  plan-2  C35  0.020
 OOQ  plan-2  C36  0.020
 OOQ  plan-2  H31  0.020
 OOQ  plan-2  H32  0.020
 OOQ  plan-2  H33  0.020
 OOQ  plan-2  H34  0.020
 OOQ  plan-2  H35  0.020
 OOQ  plan-3  C1   0.020
 OOQ  plan-3  C2   0.020
 OOQ  plan-3  C3   0.020
 OOQ  plan-3  N4   0.020
 OOQ  plan-3  C5   0.020
 OOQ  plan-3  N6   0.020
 OOQ  plan-3  N7   0.020
 OOQ  plan-3  C8   0.020
 OOQ  plan-3  C9   0.020
 OOQ  plan-3  N10  0.020
 OOQ  plan-3  C11  0.020
 OOQ  plan-3  C12  0.020
 OOQ  plan-3  H1   0.020
 OOQ  plan-3  H2   0.020
 OOQ  plan-4  C3   0.020
 OOQ  plan-4  N10  0.020
 OOQ  plan-4  H3   0.020
 OOQ  plan-4  H4   0.020
 OOQ  plan-5  C25  0.020
 OOQ  plan-5  C26  0.020
 OOQ  plan-5  O37  0.020
 OOQ  plan-5  O38  0.020

