# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 16:33:26 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(=O)N(C)C
#
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
 OOV  OOV  (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide  ligand  80  40  .  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_OOV
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
 OOV  N01  N  N     0  -0.475   -2.4971  -4.6559   0.1267
 OOV  C01  C  CR16  0   0.039   -1.1910  -4.8869   0.0128
 OOV  N02  N  N     0  -0.464   -0.2149  -4.0065  -0.0537
 OOV  C02  C  CR56  0   0.508   -0.6517  -2.7451  -0.0282
 OOV  C03  C  CR56  0  -0.112   -1.9915  -2.3414   0.0447
 OOV  C04  C  CR6   0   0.392   -2.9252  -3.3918   0.1656
 OOV  N03  N  NR5   0  -0.524    0.1305  -1.6369  -0.0546
 OOV  C05  C  CR15  0  -0.051   -0.6838  -0.5340  -0.0130
 OOV  C06  C  CR5   0  -0.013   -1.9989  -0.9080   0.0468
 OOV  C07  C  CR6   0   0.008   -3.1363   0.0165   0.0844
 OOV  C08  C  CR16  0  -0.307   -3.1505   1.0898   0.9752
 OOV  C09  C  CR16  0  -0.314   -4.2099   1.9834   1.0070
 OOV  C10  C  CR6   0   0.320   -5.2771   1.8148   0.1374
 OOV  C11  C  CR16  0  -0.293   -5.2833   0.7595  -0.7667
 OOV  C12  C  CR16  0  -0.333   -4.2180  -0.1260  -0.7884
 OOV  O01  O  O2    0  -0.510   -6.2744   2.7492   0.1642
 OOV  C13  C  CR6   0   0.343   -7.5813   2.3493   0.1535
 OOV  C14  C  CR16  0  -0.321   -8.0179   1.2107   0.8215
 OOV  C15  C  CR16  0  -0.247   -9.3692   0.8936   0.8090
 OOV  C16  C  CR16  0  -0.268  -10.2828   1.7031   0.1466
 OOV  C17  C  CR16  0  -0.248   -9.8338   2.8422  -0.5086
 OOV  C18  C  CR16  0  -0.332   -8.4848   3.1669  -0.5132
 OOV  C19  C  CH1   0  -0.092    1.5814  -1.6254  -0.1611
 OOV  C20  C  CH2   0  -0.435    2.0349  -1.1387  -1.5354
 OOV  C21  C  CH2   0  -0.465    3.5558  -1.1398  -1.6309
 OOV  C22  C  CH1   0  -0.030    4.1858  -0.2938  -0.5296
 OOV  C23  C  CH2   0  -0.443    3.7367  -0.8162   0.8332
 OOV  C24  C  CH2   0  -0.440    2.2171  -0.8030   0.9556
 OOV  N04  N  NH1   0  -0.581    5.6346  -0.3256  -0.6617
 OOV  C25  C  CH1   0  -0.235    6.3357   0.7097   0.0616
 OOV  C26  C  CH2   0  -0.408    7.8537   0.4683   0.0667
 OOV  C27  C  C     0   0.545    6.0730   2.0970  -0.5522
 OOV  O02  O  O     0  -0.509    5.8677   2.1863  -1.7583
 OOV  N05  N  NT    0  -0.441    6.0915   3.1838   0.2447
 OOV  C28  C  CH3   0  -0.521    5.8572   4.4934  -0.3307
 OOV  C29  C  CH3   0  -0.531    6.5082   3.2067   1.6310
 OOV  N06  N  NH2   0  -0.823   -4.2472  -3.1893   0.3046
 OOV  C30  C  CH1   0  -0.235    8.3538  -0.5703   1.0750
 OOV  C31  C  CH3   0  -0.647    7.9209  -1.9965   0.7520
 OOV  C32  C  CH3   0  -0.656    9.8750  -0.4943   1.1769
 OOV  H1   H  HCR6  0   0.245   -0.9013  -5.9323  -0.0181
 OOV  H2   H  HCR5  0   0.295   -0.2735   0.4633  -0.0558
 OOV  H3   H  HCR6  0   0.255   -2.3321   1.2181   1.6723
 OOV  H4   H  HCR6  0   0.271   -4.2118   2.8058   1.7108
 OOV  H5   H  HCR6  0   0.281   -6.1010   0.6314  -1.4647
 OOV  H6   H  HCR6  0   0.268   -4.2191  -0.9260  -1.5182
 OOV  H7   H  HCR6  0   0.278   -7.3204   0.5762   1.3535
 OOV  H8   H  HCR6  0   0.263   -9.7073   0.0062   1.3281
 OOV  H9   H  HCR6  0   0.257  -11.3343   1.4491   0.1433
 OOV  H10  H  HCR6  0   0.262  -10.5344   3.4826  -1.0284
 OOV  H11  H  HCR6  0   0.269   -8.1323   4.0527  -1.0264
 OOV  H12  H  HCH1  0   0.260    1.8929  -2.6660  -0.0422
 OOV  H13  H  HCH2  0   0.248    1.6060  -1.7764  -2.3115
 OOV  H14  H  HCH2  0   0.228    1.6550  -0.1269  -1.7113
 OOV  H15  H  HCH2  0   0.224    3.9310  -2.1660  -1.5529
 OOV  H16  H  HCH2  0   0.240    3.8611  -0.7635  -2.6112
 OOV  H17  H  HCH1  0   0.193    3.7884   0.7305  -0.6435
 OOV  H18  H  HCH2  0   0.223    4.1158  -1.8352   0.9651
 OOV  H19  H  HCH2  0   0.240    4.1615  -0.2195   1.6436
 OOV  H20  H  HCH2  0   0.226    1.8624   0.2314   0.9054
 OOV  H21  H  HCH2  0   0.251    1.9089  -1.1976   1.9260
 OOV  H22  H  HNH1  0   0.336    5.8756  -0.2376  -1.6430
 OOV  H24  H  HCH1  0   0.247    5.9858   0.6830   1.0954
 OOV  H25  H  HCH2  0   0.230    8.1752   0.1974  -0.9455
 OOV  H26  H  HCH2  0   0.237    8.3564   1.4146   0.2948
 OOV  H27  H  HCH3  0   0.241    5.3895   5.1301   0.4191
 OOV  H28  H  HCH3  0   0.237    6.7891   4.9688  -0.6471
 OOV  H29  H  HCH3  0   0.252    5.1937   4.4270  -1.1876
 OOV  H30  H  HCH3  0   0.246    7.3876   3.8432   1.7483
 OOV  H31  H  HCH3  0   0.250    5.7139   3.6095   2.2618
 OOV  H32  H  HCH3  0   0.256    6.7675   2.2227   2.0056
 OOV  H33  H  HNH2  0   0.396   -4.8232  -3.9793   0.5436
 OOV  H34  H  HNH2  0   0.405   -4.5988  -2.2853   0.5670
 OOV  H35  H  HCH1  0   0.212    7.9393  -0.2998   2.0548
 OOV  H36  H  HCH3  0   0.204    8.2938  -2.2965  -0.2307
 OOV  H37  H  HCH3  0   0.212    8.3274  -2.6953   1.4862
 OOV  H38  H  HCH3  0   0.243    6.8386  -2.1016   0.7358
 OOV  H39  H  HCH3  0   0.223   10.2099   0.5066   1.4553
 OOV  H40  H  HCH3  0   0.225   10.2544  -1.1929   1.9246
 OOV  H41  H  HCH3  0   0.214   10.3437  -0.7477   0.2224

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
 OOV  C28  N05  single    1.449  0.020  1.449
 OOV  C29  N05  single    1.448  0.020  1.448
 OOV  C32  C30  single    1.526  0.020  1.526
 OOV  N05  C27  single    1.348  0.020  1.348
 OOV  C30  C26  single    1.531  0.020  1.531
 OOV  C30  C31  single    1.525  0.020  1.525
 OOV  C26  C25  single    1.537  0.020  1.537
 OOV  C27  C25  single    1.540  0.020  1.540
 OOV  C27  O02  double    1.227  0.020  1.227
 OOV  C25  N04  single    1.444  0.020  1.444
 OOV  N04  C22  single    1.455  0.020  1.455
 OOV  C23  C22  single    1.527  0.020  1.527
 OOV  C23  C24  single    1.525  0.020  1.525
 OOV  C22  C21  single    1.525  0.020  1.525
 OOV  C24  C19  single    1.526  0.020  1.526
 OOV  C21  C20  single    1.524  0.020  1.524
 OOV  C19  C20  single    1.527  0.020  1.527
 OOV  C19  N03  single    1.455  0.020  1.455
 OOV  N03  C05  aromatic  1.372  0.020  1.372
 OOV  N03  C02  aromatic  1.357  0.020  1.357
 OOV  C05  C06  aromatic  1.368  0.020  1.368
 OOV  N02  C02  aromatic  1.335  0.020  1.335
 OOV  N02  C01  aromatic  1.316  0.020  1.316
 OOV  C02  C03  aromatic  1.401  0.020  1.401
 OOV  C01  N01  aromatic  1.331  0.020  1.331
 OOV  C06  C03  aromatic  1.433  0.020  1.433
 OOV  C06  C07  single    1.466  0.020  1.466
 OOV  C03  C04  aromatic  1.411  0.020  1.411
 OOV  C12  C07  aromatic  1.397  0.020  1.397
 OOV  C12  C11  aromatic  1.385  0.020  1.385
 OOV  C07  C08  aromatic  1.395  0.020  1.395
 OOV  N01  C04  aromatic  1.335  0.020  1.335
 OOV  C11  C10  aromatic  1.390  0.020  1.390
 OOV  C04  N06  single    1.345  0.020  1.345
 OOV  C08  C09  aromatic  1.386  0.020  1.386
 OOV  C10  C09  aromatic  1.387  0.020  1.387
 OOV  C10  O01  single    1.367  0.020  1.367
 OOV  O01  C13  single    1.367  0.020  1.367
 OOV  C13  C14  aromatic  1.390  0.020  1.390
 OOV  C13  C18  aromatic  1.389  0.020  1.389
 OOV  C14  C15  aromatic  1.388  0.020  1.388
 OOV  C18  C17  aromatic  1.388  0.020  1.388
 OOV  C15  C16  aromatic  1.389  0.020  1.389
 OOV  C17  C16  aromatic  1.389  0.020  1.389
 OOV  C01  H1   single    0.930  0.020  1.080
 OOV  C05  H2   single    0.930  0.020  1.080
 OOV  C08  H3   single    0.930  0.020  1.080
 OOV  C09  H4   single    0.930  0.020  1.080
 OOV  C11  H5   single    0.930  0.020  1.080
 OOV  C12  H6   single    0.930  0.020  1.080
 OOV  C14  H7   single    0.930  0.020  1.080
 OOV  C15  H8   single    0.930  0.020  1.080
 OOV  C16  H9   single    0.930  0.020  1.080
 OOV  C17  H10  single    0.930  0.020  1.080
 OOV  C18  H11  single    0.930  0.020  1.080
 OOV  C19  H12  single    0.970  0.020  1.090
 OOV  C20  H13  single    0.970  0.020  1.090
 OOV  C20  H14  single    0.970  0.020  1.090
 OOV  C21  H15  single    0.970  0.020  1.090
 OOV  C21  H16  single    0.970  0.020  1.090
 OOV  C22  H17  single    0.970  0.020  1.090
 OOV  C23  H18  single    0.970  0.020  1.090
 OOV  C23  H19  single    0.970  0.020  1.090
 OOV  C24  H20  single    0.970  0.020  1.090
 OOV  C24  H21  single    0.970  0.020  1.090
 OOV  N04  H22  single    0.890  0.020  1.040
 OOV  C25  H24  single    0.970  0.020  1.090
 OOV  C26  H25  single    0.970  0.020  1.090
 OOV  C26  H26  single    0.970  0.020  1.090
 OOV  C28  H27  single    0.970  0.020  1.090
 OOV  C28  H28  single    0.970  0.020  1.090
 OOV  C28  H29  single    0.970  0.020  1.090
 OOV  C29  H30  single    0.970  0.020  1.090
 OOV  C29  H31  single    0.970  0.020  1.090
 OOV  C29  H32  single    0.970  0.020  1.090
 OOV  N06  H33  single    0.890  0.020  1.040
 OOV  N06  H34  single    0.890  0.020  1.040
 OOV  C30  H35  single    0.970  0.020  1.090
 OOV  C31  H36  single    0.970  0.020  1.090
 OOV  C31  H37  single    0.970  0.020  1.090
 OOV  C31  H38  single    0.970  0.020  1.090
 OOV  C32  H39  single    0.970  0.020  1.090
 OOV  C32  H40  single    0.970  0.020  1.090
 OOV  C32  H41  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
 OOV  C04  N01  C01  118.78  3.000
 OOV  H1   C01  N02  116.42  3.000
 OOV  H1   C01  N01  115.57  3.000
 OOV  N02  C01  N01  128.01  3.000
 OOV  C02  N02  C01  112.86  3.000
 OOV  N03  C02  C03  108.48  3.000
 OOV  C03  C02  N02  125.87  3.000
 OOV  N03  C02  N02  125.64  3.000
 OOV  C06  C03  C04  137.83  3.000
 OOV  C04  C03  C02  115.01  3.000
 OOV  C06  C03  C02  107.04  3.000
 OOV  N06  C04  C03  123.19  3.000
 OOV  N06  C04  N01  117.44  3.000
 OOV  C03  C04  N01  119.36  3.000
 OOV  C19  N03  C05  126.01  3.000
 OOV  C05  N03  C02  108.30  3.000
 OOV  C19  N03  C02  125.65  3.000
 OOV  H2   C05  C06  128.29  3.000
 OOV  H2   C05  N03  121.07  3.000
 OOV  C06  C05  N03  110.61  3.000
 OOV  C07  C06  C05  125.05  3.000
 OOV  C07  C06  C03  129.38  3.000
 OOV  C05  C06  C03  105.57  3.000
 OOV  C12  C07  C08  118.00  3.000
 OOV  C08  C07  C06  120.63  3.000
 OOV  C12  C07  C06  121.35  3.000
 OOV  H3   C08  C09  119.11  3.000
 OOV  H3   C08  C07  119.65  3.000
 OOV  C09  C08  C07  121.23  3.000
 OOV  H4   C09  C10  119.91  3.000
 OOV  H4   C09  C08  120.40  3.000
 OOV  C10  C09  C08  119.69  3.000
 OOV  O01  C10  C11  121.91  3.000
 OOV  O01  C10  C09  117.78  3.000
 OOV  C11  C10  C09  120.24  3.000
 OOV  H5   C11  C12  119.67  3.000
 OOV  H5   C11  C10  120.84  3.000
 OOV  C12  C11  C10  119.48  3.000
 OOV  H6   C12  C11  118.82  3.000
 OOV  H6   C12  C07  119.81  3.000
 OOV  C11  C12  C07  121.35  3.000
 OOV  C13  O01  C10  119.84  3.000
 OOV  C18  C13  C14  120.56  3.000
 OOV  C18  C13  O01  116.97  3.000
 OOV  C14  C13  O01  122.42  3.000
 OOV  H7   C14  C15  119.86  3.000
 OOV  H7   C14  C13  120.90  3.000
 OOV  C15  C14  C13  119.24  3.000
 OOV  H8   C15  C16  120.08  3.000
 OOV  H8   C15  C14  119.15  3.000
 OOV  C16  C15  C14  120.77  3.000
 OOV  H9   C16  C17  120.36  3.000
 OOV  H9   C16  C15  120.26  3.000
 OOV  C17  C16  C15  119.38  3.000
 OOV  H10  C17  C18  119.30  3.000
 OOV  H10  C17  C16  120.18  3.000
 OOV  C18  C17  C16  120.52  3.000
 OOV  H11  C18  C17  120.63  3.000
 OOV  H11  C18  C13  119.83  3.000
 OOV  C17  C18  C13  119.54  3.000
 OOV  H12  C19  C24  108.36  3.000
 OOV  H12  C19  C20  108.47  3.000
 OOV  C24  C19  C20  111.30  3.000
 OOV  H12  C19  N03  105.59  3.000
 OOV  C20  C19  N03  111.38  3.000
 OOV  C24  C19  N03  111.49  3.000
 OOV  H14  C20  H13  106.81  3.000
 OOV  H14  C20  C21  109.69  3.000
 OOV  H13  C20  C21  110.30  3.000
 OOV  H14  C20  C19  109.64  3.000
 OOV  H13  C20  C19  109.68  3.000
 OOV  C21  C20  C19  110.64  3.000
 OOV  H16  C21  H15  106.89  3.000
 OOV  H16  C21  C22  109.95  3.000
 OOV  H15  C21  C22  109.07  3.000
 OOV  H16  C21  C20  109.54  3.000
 OOV  H15  C21  C20  109.77  3.000
 OOV  C22  C21  C20  111.51  3.000
 OOV  H17  C22  N04  111.66  3.000
 OOV  H17  C22  C23  107.67  3.000
 OOV  N04  C22  C23  111.49  3.000
 OOV  H17  C22  C21  106.94  3.000
 OOV  C23  C22  C21  109.46  3.000
 OOV  N04  C22  C21  109.49  3.000
 OOV  H19  C23  H18  106.52  3.000
 OOV  H19  C23  C24  108.86  3.000
 OOV  H18  C23  C24  110.09  3.000
 OOV  H19  C23  C22  111.15  3.000
 OOV  H18  C23  C22  108.91  3.000
 OOV  C24  C23  C22  111.21  3.000
 OOV  H21  C24  H20  106.90  3.000
 OOV  H21  C24  C23  110.46  3.000
 OOV  H20  C24  C23  109.12  3.000
 OOV  H21  C24  C19  109.76  3.000
 OOV  H20  C24  C19  109.92  3.000
 OOV  C23  C24  C19  110.60  3.000
 OOV  H22  N04  C25  107.88  3.000
 OOV  H22  N04  C22  108.81  3.000
 OOV  C25  N04  C22  114.97  3.000
 OOV  H24  C25  C27  110.18  3.000
 OOV  H24  C25  C26  108.03  3.000
 OOV  C27  C25  C26  108.14  3.000
 OOV  H24  C25  N04  107.52  3.000
 OOV  C27  C25  N04  111.31  3.000
 OOV  C26  C25  N04  111.62  3.000
 OOV  H26  C26  H25  105.74  3.000
 OOV  H26  C26  C30  107.39  3.000
 OOV  H25  C26  C30  110.16  3.000
 OOV  H26  C26  C25  108.55  3.000
 OOV  H25  C26  C25  108.99  3.000
 OOV  C30  C26  C25  115.54  3.000
 OOV  N05  C27  O02  121.67  3.000
 OOV  O02  C27  C25  119.09  3.000
 OOV  N05  C27  C25  119.24  3.000
 OOV  C29  N05  C28  114.35  3.000
 OOV  C29  N05  C27  125.65  3.000
 OOV  C28  N05  C27  119.45  3.000
 OOV  H29  C28  H28  108.61  3.000
 OOV  H29  C28  H27  108.46  3.000
 OOV  H28  C28  H27  108.13  3.000
 OOV  H29  C28  N05  110.90  3.000
 OOV  H28  C28  N05  111.72  3.000
 OOV  H27  C28  N05  108.92  3.000
 OOV  H32  C29  H31  108.02  3.000
 OOV  H32  C29  H30  107.42  3.000
 OOV  H31  C29  H30  107.99  3.000
 OOV  H32  C29  N05  112.66  3.000
 OOV  H31  C29  N05  110.47  3.000
 OOV  H30  C29  N05  110.11  3.000
 OOV  H34  N06  H33  116.35  3.000
 OOV  H34  N06  C04  120.43  3.000
 OOV  H33  N06  C04  117.97  3.000
 OOV  H35  C30  C32  107.73  3.000
 OOV  H35  C30  C31  108.20  3.000
 OOV  C32  C30  C31  110.09  3.000
 OOV  H35  C30  C26  107.29  3.000
 OOV  C31  C30  C26  113.71  3.000
 OOV  C32  C30  C26  109.61  3.000
 OOV  H38  C31  H37  108.58  3.000
 OOV  H38  C31  H36  107.43  3.000
 OOV  H37  C31  H36  107.57  3.000
 OOV  H38  C31  C30  112.08  3.000
 OOV  H37  C31  C30  110.51  3.000
 OOV  H36  C31  C30  110.50  3.000
 OOV  H41  C32  H40  107.50  3.000
 OOV  H41  C32  H39  107.68  3.000
 OOV  H40  C32  H39  107.79  3.000
 OOV  H41  C32  C30  110.95  3.000
 OOV  H40  C32  C30  111.11  3.000
 OOV  H39  C32  C30  111.62  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
 OOV  CONST_01  C02  N02  C01  N01     0.00   0.0  0
 OOV  CONST_02  C02  C03  C04  N01     0.00   0.0  0
 OOV  CONST_03  C06  C03  C04  N01   180.00   0.0  0
 OOV  CONST_04  N03  C02  N02  C01   180.00   0.0  0
 OOV  CONST_05  C03  C02  N02  C01     0.00   0.0  0
 OOV  CONST_06  C03  C04  N01  C01     0.00   0.0  0
 OOV  CONST_07  C05  N03  C02  N02   180.00   0.0  0
 OOV  CONST_08  C06  C03  C02  N02   180.00   0.0  0
 OOV  CONST_09  C04  C03  C02  N02     0.00   0.0  0
 OOV  CONST_10  C04  N01  C01  N02     0.00   0.0  0
 OOV  CONST_11  C06  C05  N03  C02     0.00   0.0  0
 OOV  CONST_12  C05  C06  C03  C02     0.00   0.0  0
 OOV  CONST_13  C07  C06  C03  C02   180.00   0.0  0
 OOV  CONST_14  C05  N03  C02  C03     0.00   0.0  0
 OOV  CONST_15  N03  C05  C06  C03     0.00   0.0  0
 OOV  CONST_18  N03  C02  C03  C04   180.00   0.0  0
 OOV  CONST_19  C05  C06  C03  C04   180.00   0.0  0
 OOV  CONST_20  C07  C06  C03  C04     0.00   0.0  0
 OOV  CONST_21  C07  C06  C05  N03   180.00   0.0  0
 OOV  CONST_22  C06  C03  C02  N03     0.00   0.0  0
 OOV  CONST_25  C11  C12  C07  C06   180.00   0.0  0
 OOV  CONST_26  C09  C08  C07  C06   180.00   0.0  0
 OOV  CONST_27  C10  C11  C12  C07     0.00   0.0  0
 OOV  CONST_28  C10  C09  C08  C07     0.00   0.0  0
 OOV  CONST_29  C11  C12  C07  C08     0.00   0.0  0
 OOV  CONST_30  C11  C10  C09  C08     0.00   0.0  0
 OOV  CONST_31  C12  C07  C08  C09     0.00   0.0  0
 OOV  CONST_32  C12  C11  C10  C09     0.00   0.0  0
 OOV  CONST_33  C16  C15  C14  C13     0.00   0.0  0
 OOV  CONST_34  C16  C17  C18  C13     0.00   0.0  0
 OOV  CONST_35  C17  C18  C13  C14     0.00   0.0  0
 OOV  CONST_36  C17  C16  C15  C14     0.00   0.0  0
 OOV  CONST_37  C18  C13  C14  C15     0.00   0.0  0
 OOV  CONST_38  C18  C17  C16  C15     0.00   0.0  0
 OOV  CONST_39  C19  N03  C02  N02     0.00   0.0  0
 OOV  CONST_40  C19  N03  C02  C03   180.00   0.0  0
 OOV  CONST_41  C19  N03  C05  C06   180.00   0.0  0
 OOV  CONST_42  N06  C04  N01  C01   180.00   0.0  0
 OOV  CONST_43  N06  C04  C03  C02   180.00   0.0  0
 OOV  CONST_44  N06  C04  C03  C06     0.00   0.0  0
 OOV  CONST_45  O01  C10  C09  C08   180.00   0.0  0
 OOV  CONST_46  O01  C10  C11  C12   180.00   0.0  0
 OOV  CONST_47  C15  C14  C13  O01   180.00   0.0  0
 OOV  CONST_48  C17  C18  C13  O01   180.00   0.0  0
 OOV  CONST_49  H2   C05  N03  C02   180.00   0.0  0
 OOV  CONST_50  H1   C01  N02  C02   180.00   0.0  0
 OOV  CONST_51  H6   C12  C07  C06     0.00   0.0  0
 OOV  CONST_52  H3   C08  C07  C06     0.00   0.0  0
 OOV  CONST_53  H5   C11  C12  C07   180.00   0.0  0
 OOV  CONST_54  H4   C09  C08  C07   180.00   0.0  0
 OOV  CONST_55  H8   C15  C14  C13   180.00   0.0  0
 OOV  CONST_56  H10  C17  C18  C13   180.00   0.0  0
 OOV  CONST_57  H11  C18  C13  C14   180.00   0.0  0
 OOV  CONST_58  H9   C16  C15  C14   180.00   0.0  0
 OOV  CONST_59  H7   C14  C15  C16   180.00   0.0  0
 OOV  CONST_60  H33  N06  C04  N01     0.00   0.0  0
 OOV  CONST_62  C28  N05  C27  C25   180.00   0.0  0
 OOV  CONST_63  C29  N05  C27  C25     0.00   0.0  0
 OOV  CONST_64  C28  N05  C27  O02     0.00   0.0  0
 OOV  CONST_65  C29  N05  C27  O02   180.00   0.0  0
 OOV  Var_01    C22  C23  C24  C19    57.14  30.0  1
 OOV  Var_02    C22  C21  C20  C19   -56.56  30.0  1
 OOV  Var_03    C14  C13  O01  C10    36.59  30.0  2
 OOV  Var_04    C32  C30  C26  C25  -168.16  30.0  1
 OOV  Var_05    H39  C32  C30  C26    56.98  30.0  3
 OOV  Var_06    H36  C31  C30  C26    59.50  30.0  3
 OOV  Var_07    H27  C28  N05  C27   149.95  30.0  3
 OOV  Var_08    H30  C29  N05  C27   116.82  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
 OOV  chir_01  C19  C24  C20  N03  positiv
 OOV  chir_02  C22  N04  C23  C21  positiv
 OOV  chir_03  C25  N04  C26  C27  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
 OOV  plan-1  C06  0.020
 OOV  plan-1  C07  0.020
 OOV  plan-1  C08  0.020
 OOV  plan-1  C09  0.020
 OOV  plan-1  C10  0.020
 OOV  plan-1  C11  0.020
 OOV  plan-1  C12  0.020
 OOV  plan-1  O01  0.020
 OOV  plan-1  H3   0.020
 OOV  plan-1  H4   0.020
 OOV  plan-1  H5   0.020
 OOV  plan-1  H6   0.020
 OOV  plan-2  O01  0.020
 OOV  plan-2  C13  0.020
 OOV  plan-2  C14  0.020
 OOV  plan-2  C15  0.020
 OOV  plan-2  C16  0.020
 OOV  plan-2  C17  0.020
 OOV  plan-2  C18  0.020
 OOV  plan-2  H7   0.020
 OOV  plan-2  H8   0.020
 OOV  plan-2  H9   0.020
 OOV  plan-2  H10  0.020
 OOV  plan-2  H11  0.020
 OOV  plan-3  N01  0.020
 OOV  plan-3  C01  0.020
 OOV  plan-3  N02  0.020
 OOV  plan-3  C02  0.020
 OOV  plan-3  C03  0.020
 OOV  plan-3  C04  0.020
 OOV  plan-3  N03  0.020
 OOV  plan-3  C05  0.020
 OOV  plan-3  C06  0.020
 OOV  plan-3  C07  0.020
 OOV  plan-3  C19  0.020
 OOV  plan-3  N06  0.020
 OOV  plan-3  H1   0.020
 OOV  plan-3  H2   0.020
 OOV  plan-4  C04  0.020
 OOV  plan-4  N06  0.020
 OOV  plan-4  H33  0.020
 OOV  plan-4  H34  0.020
 OOV  plan-5  C25  0.020
 OOV  plan-5  C27  0.020
 OOV  plan-5  O02  0.020
 OOV  plan-5  N05  0.020
 OOV  plan-5  C28  0.020
 OOV  plan-5  C29  0.020

