# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 06:54:00 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
#
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
 OOU  OOU  (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide  ligand  77  39  .  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_OOU
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
 OOU  N01  N  N     0  -0.475    1.8864  -5.2697  -0.2169
 OOU  C01  C  CR16  0   0.040    0.5770  -5.2834   0.0210
 OOU  N02  N  N     0  -0.463   -0.2384  -4.2557   0.1257
 OOU  C02  C  CR56  0   0.509    0.3867  -3.0829  -0.0011
 OOU  C03  C  CR56  0  -0.115    1.7603  -2.9018  -0.2106
 OOU  C04  C  CR6   0   0.396    2.5027  -4.0931  -0.3566
 OOU  N03  N  NR5   0  -0.523   -0.2065  -1.8634   0.0414
 OOU  C05  C  CR15  0  -0.049    0.7601  -0.9075  -0.1354
 OOU  C06  C  CR5   0  -0.014    1.9900  -1.4885  -0.2878
 OOU  C07  C  CR6   0   0.020    3.2504  -0.7556  -0.4427
 OOU  C08  C  CH1   0  -0.098   -1.6239  -1.6144   0.2570
 OOU  N04  N  NH2   0  -0.824    3.8192  -4.1134  -0.6218
 OOU  C09  C  CH2   0  -0.440   -1.8533  -0.7557   1.4976
 OOU  C10  C  CH2   0  -0.437   -3.3408  -0.5104   1.7250
 OOU  C11  C  CH1   0  -0.068   -4.0029   0.1185   0.5034
 OOU  C12  C  CH2   0  -0.456   -3.7595  -0.7549  -0.7300
 OOU  C13  C  CH2   0  -0.429   -2.2742  -0.9930  -0.9764
 OOU  N05  N  NH1   0  -0.609   -5.4085   0.3712   0.7730
 OOU  C14  C  CH1   0  -0.207   -6.0357   1.3321  -0.1027
 OOU  C15  C  CR16  0  -0.344    4.3670  -1.0693   0.3360
 OOU  C16  C  CR16  0  -0.283    5.5500  -0.3574   0.2121
 OOU  C17  C  CR6   0   0.289    5.6249   0.6878  -0.6956
 OOU  C18  C  CR16  0  -0.288    4.5284   1.0259  -1.4735
 OOU  C19  C  CR16  0  -0.311    3.3537   0.3002  -1.3500
 OOU  O01  O  O2    0  -0.514    6.8062   1.3685  -0.8514
 OOU  C20  C  CR6   0   0.365    7.0519   2.4593  -0.0713
 OOU  C21  C  CR16  0  -0.328    8.2977   3.0595  -0.2356
 OOU  C22  C  CR16  0  -0.246    8.6266   4.1746   0.5174
 OOU  C23  C  CR16  0  -0.273    7.7245   4.7007   1.4354
 OOU  C24  C  CR16  0  -0.246    6.4872   4.0945   1.5899
 OOU  C25  C  CR16  0  -0.343    6.1401   2.9742   0.8429
 OOU  C26  C  C     0   0.554   -5.6333   2.7435   0.3306
 OOU  O02  O  O     0  -0.496   -5.5757   3.0775   1.5047
 OOU  N06  N  NH1   0  -0.623   -5.3922   3.5952  -0.6756
 OOU  C27  C  CH2   0  -0.420   -7.5625   1.2403  -0.0233
 OOU  C28  C  CH1   0  -0.253   -8.1808  -0.0596  -0.5474
 OOU  C29  C  CH3   0  -0.648   -9.6940  -0.0100  -0.3546
 OOU  C30  C  CH3   0  -0.660   -7.8391  -0.3166  -2.0114
 OOU  C31  C  CH3   0  -0.512   -5.0903   4.9897  -0.4594
 OOU  H1   H  HCR6  0   0.246    0.1315  -6.2671   0.1302
 OOU  H2   H  HCR5  0   0.296    0.5145   0.1429  -0.1083
 OOU  H3   H  HCH1  0   0.261   -2.0716  -2.5964   0.4278
 OOU  H4   H  HNH2  0   0.397    4.2469  -4.9944  -0.8527
 OOU  H5   H  HNH2  0   0.408    4.2958  -3.2844  -0.9302
 OOU  H6   H  HCH2  0   0.250   -1.4094  -1.2421   2.3687
 OOU  H7   H  HCH2  0   0.225   -1.3447   0.2068   1.3788
 OOU  H8   H  HCH2  0   0.218   -3.8385  -1.4596   1.9562
 OOU  H9   H  HCH2  0   0.241   -3.4821   0.1404   2.5900
 OOU  H10  H  HCH1  0   0.224   -3.5223   1.0903   0.3310
 OOU  H11  H  HCH2  0   0.217   -4.2625  -1.7178  -0.5796
 OOU  H12  H  HCH2  0   0.243   -4.2093  -0.3018  -1.6166
 OOU  H13  H  HCH2  0   0.228   -1.7844  -0.0424  -1.2132
 OOU  H14  H  HCH2  0   0.247   -2.1320  -1.6492  -1.8378
 OOU  H15  H  HNH1  0   0.346   -5.9180  -0.5039   0.7636
 OOU  H17  H  HCH1  0   0.224   -5.7369   1.2012  -1.1560
 OOU  H18  H  HCR6  0   0.271    4.3073  -1.8659   1.0667
 OOU  H19  H  HCR6  0   0.275    6.4066  -0.6117   0.8236
 OOU  H20  H  HCR6  0   0.275    4.5952   1.8409  -2.1830
 OOU  H21  H  HCR6  0   0.257    2.5077   0.5521  -1.9769
 OOU  H22  H  HCR6  0   0.268    9.0010   2.6487  -0.9490
 OOU  H23  H  HCR6  0   0.260    9.5980   4.6334   0.3854
 OOU  H24  H  HCR6  0   0.255    7.9844   5.5724   2.0208
 OOU  H25  H  HCR6  0   0.262    5.7734   4.4927   2.2992
 OOU  H26  H  HCR6  0   0.277    5.1668   2.5226   0.9828
 OOU  H27  H  HNH1  0   0.401   -5.4564   3.2634  -1.6231
 OOU  H28  H  HCH2  0   0.236   -7.8619   1.3894   1.0188
 OOU  H29  H  HCH2  0   0.231   -7.9893   2.0732  -0.5929
 OOU  H30  H  HCH1  0   0.219   -7.8079  -0.9041   0.0438
 OOU  H31  H  HCH3  0   0.215  -10.1328   0.8008  -0.9413
 OOU  H32  H  HCH3  0   0.228  -10.1635  -0.9421  -0.6734
 OOU  H33  H  HCH3  0   0.226   -9.9596   0.1556   0.6910
 OOU  H34  H  HCH3  0   0.228   -6.7707  -0.4667  -2.1727
 OOU  H35  H  HCH3  0   0.231   -8.3488  -1.2099  -2.3755
 OOU  H36  H  HCH3  0   0.217   -8.1544   0.5224  -2.6370
 OOU  H37  H  HCH3  0   0.235   -5.9359   5.5288  -0.0292
 OOU  H38  H  HCH3  0   0.237   -4.2349   5.1115   0.2049
 OOU  H39  H  HCH3  0   0.249   -4.8471   5.4437  -1.4158

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
 OOU  C23  C22  aromatic  1.390  0.020  1.390
 OOU  C23  C24  aromatic  1.386  0.020  1.386
 OOU  C22  C21  aromatic  1.385  0.020  1.385
 OOU  C24  C25  aromatic  1.391  0.020  1.391
 OOU  C21  C20  aromatic  1.393  0.020  1.393
 OOU  C25  C20  aromatic  1.390  0.020  1.390
 OOU  C20  O01  single    1.363  0.020  1.363
 OOU  N04  C04  single    1.343  0.020  1.343
 OOU  O01  C17  single    1.372  0.020  1.372
 OOU  C16  C17  aromatic  1.386  0.020  1.386
 OOU  C16  C15  aromatic  1.386  0.020  1.386
 OOU  C17  C18  aromatic  1.386  0.020  1.386
 OOU  C15  C07  aromatic  1.397  0.020  1.397
 OOU  C04  N01  aromatic  1.336  0.020  1.336
 OOU  C04  C03  aromatic  1.411  0.020  1.411
 OOU  N01  C01  aromatic  1.331  0.020  1.331
 OOU  C18  C19  aromatic  1.386  0.020  1.386
 OOU  C07  C19  aromatic  1.396  0.020  1.396
 OOU  C07  C06  single    1.466  0.020  1.466
 OOU  C03  C06  aromatic  1.434  0.020  1.434
 OOU  C03  C02  aromatic  1.401  0.020  1.401
 OOU  C01  N02  aromatic  1.316  0.020  1.316
 OOU  C06  C05  aromatic  1.369  0.020  1.369
 OOU  C02  N02  aromatic  1.335  0.020  1.335
 OOU  C02  N03  aromatic  1.357  0.020  1.357
 OOU  C05  N03  aromatic  1.371  0.020  1.371
 OOU  N03  C08  single    1.455  0.020  1.455
 OOU  C09  C08  single    1.526  0.020  1.526
 OOU  C09  C10  single    1.525  0.020  1.525
 OOU  C08  C13  single    1.526  0.020  1.526
 OOU  C29  C28  single    1.526  0.020  1.526
 OOU  C10  C11  single    1.525  0.020  1.525
 OOU  C13  C12  single    1.524  0.020  1.524
 OOU  C30  C28  single    1.525  0.020  1.525
 OOU  C28  C27  single    1.532  0.020  1.532
 OOU  C11  C12  single    1.531  0.020  1.531
 OOU  C11  N05  single    1.453  0.020  1.453
 OOU  C27  C14  single    1.532  0.020  1.532
 OOU  C14  N05  single    1.444  0.020  1.444
 OOU  C14  C26  single    1.530  0.020  1.530
 OOU  N06  C26  single    1.340  0.020  1.340
 OOU  N06  C31  single    1.443  0.020  1.443
 OOU  C26  O02  double    1.222  0.020  1.222
 OOU  C01  H1   single    0.930  0.020  1.080
 OOU  C05  H2   single    0.930  0.020  1.080
 OOU  C08  H3   single    0.970  0.020  1.090
 OOU  N04  H4   single    0.890  0.020  1.040
 OOU  N04  H5   single    0.890  0.020  1.040
 OOU  C09  H6   single    0.970  0.020  1.090
 OOU  C09  H7   single    0.970  0.020  1.090
 OOU  C10  H8   single    0.970  0.020  1.090
 OOU  C10  H9   single    0.970  0.020  1.090
 OOU  C11  H10  single    0.970  0.020  1.090
 OOU  C12  H11  single    0.970  0.020  1.090
 OOU  C12  H12  single    0.970  0.020  1.090
 OOU  C13  H13  single    0.970  0.020  1.090
 OOU  C13  H14  single    0.970  0.020  1.090
 OOU  N05  H15  single    0.890  0.020  1.040
 OOU  C14  H17  single    0.970  0.020  1.090
 OOU  C15  H18  single    0.930  0.020  1.080
 OOU  C16  H19  single    0.930  0.020  1.080
 OOU  C18  H20  single    0.930  0.020  1.080
 OOU  C19  H21  single    0.930  0.020  1.080
 OOU  C21  H22  single    0.930  0.020  1.080
 OOU  C22  H23  single    0.930  0.020  1.080
 OOU  C23  H24  single    0.930  0.020  1.080
 OOU  C24  H25  single    0.930  0.020  1.080
 OOU  C25  H26  single    0.930  0.020  1.080
 OOU  N06  H27  single    0.860  0.020  1.020
 OOU  C27  H28  single    0.970  0.020  1.090
 OOU  C27  H29  single    0.970  0.020  1.090
 OOU  C28  H30  single    0.970  0.020  1.090
 OOU  C29  H31  single    0.970  0.020  1.090
 OOU  C29  H32  single    0.970  0.020  1.090
 OOU  C29  H33  single    0.970  0.020  1.090
 OOU  C30  H34  single    0.970  0.020  1.090
 OOU  C30  H35  single    0.970  0.020  1.090
 OOU  C30  H36  single    0.970  0.020  1.090
 OOU  C31  H37  single    0.970  0.020  1.090
 OOU  C31  H38  single    0.970  0.020  1.090
 OOU  C31  H39  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
 OOU  C04  N01  C01  118.80  3.000
 OOU  H1   C01  N02  116.45  3.000
 OOU  H1   C01  N01  115.54  3.000
 OOU  N02  C01  N01  128.01  3.000
 OOU  C02  N02  C01  112.85  3.000
 OOU  N03  C02  C03  108.49  3.000
 OOU  N03  C02  N02  125.58  3.000
 OOU  C03  C02  N02  125.92  3.000
 OOU  C06  C03  C04  137.92  3.000
 OOU  C06  C03  C02  107.00  3.000
 OOU  C04  C03  C02  114.97  3.000
 OOU  N04  C04  C03  123.28  3.000
 OOU  C03  C04  N01  119.35  3.000
 OOU  N04  C04  N01  117.37  3.000
 OOU  C08  N03  C05  125.91  3.000
 OOU  C08  N03  C02  125.76  3.000
 OOU  C05  N03  C02  108.33  3.000
 OOU  H2   C05  C06  128.35  3.000
 OOU  H2   C05  N03  121.00  3.000
 OOU  C06  C05  N03  110.61  3.000
 OOU  C07  C06  C05  124.89  3.000
 OOU  C05  C06  C03  105.57  3.000
 OOU  C07  C06  C03  129.49  3.000
 OOU  C19  C07  C15  118.23  3.000
 OOU  C19  C07  C06  120.69  3.000
 OOU  C15  C07  C06  121.06  3.000
 OOU  H3   C08  C13  108.52  3.000
 OOU  H3   C08  C09  108.48  3.000
 OOU  C13  C08  C09  111.33  3.000
 OOU  H3   C08  N03  105.57  3.000
 OOU  C13  C08  N03  111.41  3.000
 OOU  C09  C08  N03  111.29  3.000
 OOU  H5   N04  H4   116.77  3.000
 OOU  H5   N04  C04  120.87  3.000
 OOU  H4   N04  C04  118.37  3.000
 OOU  H7   C09  H6   106.82  3.000
 OOU  H7   C09  C10  109.14  3.000
 OOU  H6   C09  C10  110.44  3.000
 OOU  H7   C09  C08  109.67  3.000
 OOU  H6   C09  C08  109.68  3.000
 OOU  C10  C09  C08  111.00  3.000
 OOU  H9   C10  H8   106.87  3.000
 OOU  H9   C10  C11  109.43  3.000
 OOU  H8   C10  C11  109.20  3.000
 OOU  H9   C10  C09  109.89  3.000
 OOU  H8   C10  C09  109.58  3.000
 OOU  C11  C10  C09  111.74  3.000
 OOU  H10  C11  N05  107.37  3.000
 OOU  H10  C11  C12  108.00  3.000
 OOU  N05  C11  C12  113.73  3.000
 OOU  H10  C11  C10  107.50  3.000
 OOU  N05  C11  C10  110.05  3.000
 OOU  C12  C11  C10  109.94  3.000
 OOU  H12  C12  H11  106.65  3.000
 OOU  H12  C12  C13  109.56  3.000
 OOU  H11  C12  C13  109.39  3.000
 OOU  H12  C12  C11  110.59  3.000
 OOU  H11  C12  C11  108.51  3.000
 OOU  C13  C12  C11  111.98  3.000
 OOU  H14  C13  H13  107.01  3.000
 OOU  H14  C13  C12  110.38  3.000
 OOU  H13  C13  C12  109.59  3.000
 OOU  H14  C13  C08  109.71  3.000
 OOU  H13  C13  C08  109.72  3.000
 OOU  C12  C13  C08  110.37  3.000
 OOU  H15  N05  C14  110.55  3.000
 OOU  H15  N05  C11  109.55  3.000
 OOU  C14  N05  C11  115.05  3.000
 OOU  H17  C14  C27  108.21  3.000
 OOU  H17  C14  C26  107.99  3.000
 OOU  C27  C14  C26  107.62  3.000
 OOU  H17  C14  N05  112.51  3.000
 OOU  C26  C14  N05  109.14  3.000
 OOU  C27  C14  N05  111.21  3.000
 OOU  H18  C15  C16  119.03  3.000
 OOU  H18  C15  C07  119.83  3.000
 OOU  C16  C15  C07  121.13  3.000
 OOU  H19  C16  C17  120.27  3.000
 OOU  H19  C16  C15  120.27  3.000
 OOU  C17  C16  C15  119.46  3.000
 OOU  O01  C17  C18  119.75  3.000
 OOU  C18  C17  C16  120.57  3.000
 OOU  O01  C17  C16  119.66  3.000
 OOU  H20  C18  C19  120.31  3.000
 OOU  H20  C18  C17  120.17  3.000
 OOU  C19  C18  C17  119.51  3.000
 OOU  H21  C19  C18  119.26  3.000
 OOU  H21  C19  C07  119.64  3.000
 OOU  C18  C19  C07  121.10  3.000
 OOU  C20  O01  C17  119.14  3.000
 OOU  C25  C20  C21  120.32  3.000
 OOU  C25  C20  O01  123.68  3.000
 OOU  C21  C20  O01  116.01  3.000
 OOU  H22  C21  C22  120.61  3.000
 OOU  H22  C21  C20  119.70  3.000
 OOU  C22  C21  C20  119.69  3.000
 OOU  H23  C22  C23  120.16  3.000
 OOU  H23  C22  C21  119.22  3.000
 OOU  C23  C22  C21  120.62  3.000
 OOU  H24  C23  C24  120.43  3.000
 OOU  H24  C23  C22  120.41  3.000
 OOU  C24  C23  C22  119.16  3.000
 OOU  H25  C24  C25  118.94  3.000
 OOU  H25  C24  C23  120.05  3.000
 OOU  C25  C24  C23  121.01  3.000
 OOU  H26  C25  C24  119.43  3.000
 OOU  H26  C25  C20  121.36  3.000
 OOU  C24  C25  C20  119.21  3.000
 OOU  N06  C26  O02  122.63  3.000
 OOU  O02  C26  C14  122.45  3.000
 OOU  N06  C26  C14  114.89  3.000
 OOU  H27  N06  C31  118.24  3.000
 OOU  H27  N06  C26  119.09  3.000
 OOU  C31  N06  C26  122.63  3.000
 OOU  H29  C27  H28  106.56  3.000
 OOU  H29  C27  C28  108.06  3.000
 OOU  H28  C27  C28  109.33  3.000
 OOU  H29  C27  C14  108.41  3.000
 OOU  H28  C27  C14  108.29  3.000
 OOU  C28  C27  C14  115.81  3.000
 OOU  H30  C28  C30  108.16  3.000
 OOU  H30  C28  C29  107.11  3.000
 OOU  C30  C28  C29  110.42  3.000
 OOU  H30  C28  C27  109.38  3.000
 OOU  C30  C28  C27  112.40  3.000
 OOU  C29  C28  C27  109.23  3.000
 OOU  H33  C29  H32  107.74  3.000
 OOU  H33  C29  H31  107.70  3.000
 OOU  H32  C29  H31  107.71  3.000
 OOU  H33  C29  C28  111.55  3.000
 OOU  H32  C29  C28  111.21  3.000
 OOU  H31  C29  C28  110.76  3.000
 OOU  H36  C30  H35  107.62  3.000
 OOU  H36  C30  H34  107.67  3.000
 OOU  H35  C30  H34  107.19  3.000
 OOU  H36  C30  C28  110.82  3.000
 OOU  H35  C30  C28  110.71  3.000
 OOU  H34  C30  C28  112.62  3.000
 OOU  H39  C31  H38  108.31  3.000
 OOU  H39  C31  H37  108.31  3.000
 OOU  H38  C31  H37  108.22  3.000
 OOU  H39  C31  N06  108.59  3.000
 OOU  H38  C31  N06  111.31  3.000
 OOU  H37  C31  N06  111.98  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
 OOU  CONST_01  C06  C03  C04  N01  180.00   0.0  0
 OOU  CONST_02  C02  C03  C04  N01    0.00   0.0  0
 OOU  CONST_03  C02  N02  C01  N01    0.00   0.0  0
 OOU  CONST_04  C03  C04  N01  C01    0.00   0.0  0
 OOU  CONST_05  C03  C02  N02  C01    0.00   0.0  0
 OOU  CONST_06  N03  C02  N02  C01  180.00   0.0  0
 OOU  CONST_07  C04  N01  C01  N02    0.00   0.0  0
 OOU  CONST_08  C04  C03  C02  N02    0.00   0.0  0
 OOU  CONST_09  C06  C03  C02  N02  180.00   0.0  0
 OOU  CONST_10  C05  N03  C02  N02  180.00   0.0  0
 OOU  CONST_11  C07  C06  C03  C02  180.00   0.0  0
 OOU  CONST_12  C05  C06  C03  C02    0.00   0.0  0
 OOU  CONST_13  C06  C05  N03  C02    0.00   0.0  0
 OOU  CONST_16  N03  C05  C06  C03    0.00   0.0  0
 OOU  CONST_17  C05  N03  C02  C03    0.00   0.0  0
 OOU  CONST_18  C07  C06  C03  C04    0.00   0.0  0
 OOU  CONST_19  C05  C06  C03  C04  180.00   0.0  0
 OOU  CONST_20  N03  C02  C03  C04  180.00   0.0  0
 OOU  CONST_21  C06  C03  C02  N03    0.00   0.0  0
 OOU  CONST_22  C07  C06  C05  N03  180.00   0.0  0
 OOU  CONST_25  C16  C15  C07  C06  180.00   0.0  0
 OOU  CONST_26  C18  C19  C07  C06  180.00   0.0  0
 OOU  CONST_27  C17  C16  C15  C07    0.00   0.0  0
 OOU  CONST_28  C17  C18  C19  C07    0.00   0.0  0
 OOU  CONST_29  C18  C17  C16  C15    0.00   0.0  0
 OOU  CONST_30  C18  C19  C07  C15    0.00   0.0  0
 OOU  CONST_31  C19  C18  C17  C16    0.00   0.0  0
 OOU  CONST_32  C19  C07  C15  C16    0.00   0.0  0
 OOU  CONST_33  C23  C22  C21  C20    0.00   0.0  0
 OOU  CONST_34  C23  C24  C25  C20    0.00   0.0  0
 OOU  CONST_35  C24  C23  C22  C21    0.00   0.0  0
 OOU  CONST_36  C24  C25  C20  C21    0.00   0.0  0
 OOU  CONST_37  C25  C24  C23  C22    0.00   0.0  0
 OOU  CONST_38  C25  C20  C21  C22    0.00   0.0  0
 OOU  CONST_39  C08  N03  C02  N02    0.00   0.0  0
 OOU  CONST_40  C08  N03  C02  C03  180.00   0.0  0
 OOU  CONST_41  C08  N03  C05  C06  180.00   0.0  0
 OOU  CONST_42  N04  C04  N01  C01  180.00   0.0  0
 OOU  CONST_43  N04  C04  C03  C02  180.00   0.0  0
 OOU  CONST_44  N04  C04  C03  C06    0.00   0.0  0
 OOU  CONST_45  O01  C17  C16  C15  180.00   0.0  0
 OOU  CONST_46  O01  C17  C18  C19  180.00   0.0  0
 OOU  CONST_47  C22  C21  C20  O01  180.00   0.0  0
 OOU  CONST_48  C24  C25  C20  O01  180.00   0.0  0
 OOU  CONST_49  H1   C01  N02  C02  180.00   0.0  0
 OOU  CONST_50  H2   C05  N03  C02  180.00   0.0  0
 OOU  CONST_51  H18  C15  C07  C06    0.00   0.0  0
 OOU  CONST_52  H21  C19  C07  C06    0.00   0.0  0
 OOU  CONST_53  H19  C16  C15  C07  180.00   0.0  0
 OOU  CONST_54  H20  C18  C19  C07  180.00   0.0  0
 OOU  CONST_55  H23  C22  C21  C20  180.00   0.0  0
 OOU  CONST_56  H25  C24  C25  C20  180.00   0.0  0
 OOU  CONST_57  H24  C23  C22  C21  180.00   0.0  0
 OOU  CONST_58  H26  C25  C20  C21  180.00   0.0  0
 OOU  CONST_59  H22  C21  C22  C23  180.00   0.0  0
 OOU  CONST_60  H4   N04  C04  N01    0.00   0.0  0
 OOU  CONST_61  H5   N04  C04  N01  180.00   0.0  0
 OOU  CONST_62  C31  N06  C26  C14  180.00   0.0  0
 OOU  CONST_63  C31  N06  C26  O02    0.00   0.0  0
 OOU  CONST_64  H27  N06  C26  C14    0.00   0.0  0
 OOU  Var_01    C11  C10  C09  C08  -55.87  30.0  1
 OOU  Var_02    C11  C12  C13  C08   56.39  30.0  1
 OOU  Var_03    C21  C20  O01  C17  176.83  30.0  3
 OOU  Var_04    C29  C28  C27  C14  178.11  30.0  1
 OOU  Var_05    H37  C31  N06  C26  -65.54  30.0  3
 OOU  Var_06    H31  C29  C28  C27   63.02  30.0  3
 OOU  Var_07    H34  C30  C28  C27   63.98  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
 OOU  chir_01  C08  N03  C09  C13  negativ
 OOU  chir_02  C11  N05  C10  C12  negativ
 OOU  chir_03  C14  N05  C26  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
 OOU  plan-1  C06  0.020
 OOU  plan-1  C07  0.020
 OOU  plan-1  C15  0.020
 OOU  plan-1  C16  0.020
 OOU  plan-1  C17  0.020
 OOU  plan-1  C18  0.020
 OOU  plan-1  C19  0.020
 OOU  plan-1  O01  0.020
 OOU  plan-1  H18  0.020
 OOU  plan-1  H19  0.020
 OOU  plan-1  H20  0.020
 OOU  plan-1  H21  0.020
 OOU  plan-2  O01  0.020
 OOU  plan-2  C20  0.020
 OOU  plan-2  C21  0.020
 OOU  plan-2  C22  0.020
 OOU  plan-2  C23  0.020
 OOU  plan-2  C24  0.020
 OOU  plan-2  C25  0.020
 OOU  plan-2  H22  0.020
 OOU  plan-2  H23  0.020
 OOU  plan-2  H24  0.020
 OOU  plan-2  H25  0.020
 OOU  plan-2  H26  0.020
 OOU  plan-3  N01  0.020
 OOU  plan-3  C01  0.020
 OOU  plan-3  N02  0.020
 OOU  plan-3  C02  0.020
 OOU  plan-3  C03  0.020
 OOU  plan-3  C04  0.020
 OOU  plan-3  N03  0.020
 OOU  plan-3  C05  0.020
 OOU  plan-3  C06  0.020
 OOU  plan-3  C07  0.020
 OOU  plan-3  C08  0.020
 OOU  plan-3  N04  0.020
 OOU  plan-3  H1   0.020
 OOU  plan-3  H2   0.020
 OOU  plan-4  C04  0.020
 OOU  plan-4  N04  0.020
 OOU  plan-4  H4   0.020
 OOU  plan-4  H5   0.020
 OOU  plan-5  C14  0.020
 OOU  plan-5  C26  0.020
 OOU  plan-5  O02  0.020
 OOU  plan-5  N06  0.020
 OOU  plan-5  C31  0.020
 OOU  plan-5  H27  0.020

