# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 13:12:55 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=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
 OOO  OOO  'ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate'  ligand  79  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_OOO
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
 OOO  O1   O  O2    0  -0.449  -6.5436   0.4467  -0.3575
 OOO  C3   C  CR56  0  -0.109   2.8076   2.9927  -0.0639
 OOO  C4   C  CR6   0   0.394   4.0117   3.7265  -0.0082
 OOO  N5   N  N     0  -0.475   3.9639   5.0571   0.0930
 OOO  C6   C  CR16  0   0.040   2.7749   5.6503   0.1712
 OOO  N7   N  N     0  -0.466   1.5866   5.0852   0.1807
 OOO  N8   N  NR5   0  -0.522   0.5690   2.9184   0.0755
 OOO  C9   C  CR15  0  -0.048   1.0400   1.6335  -0.0479
 OOO  C10  C  CR5   0  -0.005   2.4044   1.6211  -0.1439
 OOO  C12  C  CR6   0   0.005   3.2253   0.4176  -0.3088
 OOO  C13  C  CH1   0  -0.130  -0.8100   3.3749   0.2371
 OOO  C14  C  CH2   0  -0.435  -1.3857   3.0184   1.6092
 OOO  C15  C  CH2   0  -0.455  -1.8661   1.5768   1.7280
 OOO  C16  C  CH1   0  -0.067  -2.8649   1.2185   0.6319
 OOO  C17  C  CH2   0  -0.470  -2.2626   1.4893  -0.7519
 OOO  C18  C  CH2   0  -0.433  -1.7416   2.9186  -0.8865
 OOO  C19  C  CR16  0  -0.337   4.1991   0.3306  -1.3068
 OOO  C20  C  CR16  0  -0.311   4.9584  -0.8153  -1.4732
 OOO  C21  C  CR6   0   0.342   4.7530  -1.9087  -0.6396
 OOO  C22  C  CR16  0  -0.317   3.7846  -1.8498   0.3557
 OOO  C23  C  CR16  0  -0.303   3.0364  -0.6930   0.5129
 OOO  O24  O  O2    0  -0.511   5.5635  -2.9873  -0.8303
 OOO  N25  N  NH1   0  -0.607  -3.3177  -0.1499   0.8294
 OOO  C26  C  C     0   0.590  -5.7153   0.0589   0.6004
 OOO  C27  C  CH1   0  -0.171  -4.4511  -0.5672   0.0333
 OOO  C28  C  CH2   0  -0.442  -4.5743  -2.0949   0.1195
 OOO  C29  C  CH1   0  -0.247  -5.7263  -2.7443  -0.6479
 OOO  C30  C  CH3   0  -0.657  -5.6482  -2.4769  -2.1482
 OOO  C31  C  CH3   0  -0.650  -5.7249  -4.2460  -0.3731
 OOO  C32  C  CR6   0   0.315   5.1482  -4.2249  -0.4085
 OOO  C33  C  CR16  0  -0.319   5.9146  -4.8904   0.5357
 OOO  C34  C  CR16  0  -0.252   5.5448  -6.1694   0.9327
 OOO  C35  C  CR16  0  -0.261   4.4137  -6.7709   0.3984
 OOO  C36  C  CR16  0  -0.250   3.6534  -6.0911  -0.5456
 OOO  C37  C  CR16  0  -0.302   4.0165  -4.8166  -0.9556
 OOO  O38  O  O     0  -0.447  -5.9567   0.1610   1.7768
 OOO  C39  C  CH2   0  -0.184  -7.8302   0.9604   0.0204
 OOO  C40  C  CH3   0  -0.686  -8.6172   1.2030  -1.2444
 OOO  C2   C  CR56  0   0.504   1.6402   3.7555   0.0678
 OOO  H1   H  HCR6  0   0.245   2.7957   6.7328   0.2464
 OOO  H2   H  HCR5  0   0.287   0.3724   0.7909  -0.0924
 OOO  H3   H  HNH2  0   0.397   6.0318   3.7227   0.1313
 OOO  H4   H  HNH2  0   0.408   5.3320   2.1613   0.0510
 OOO  H5   H  HCH1  0   0.276  -0.7342   4.4606   0.1810
 OOO  H6   H  HCH2  0   0.249  -0.6531   3.2474   2.3860
 OOO  H7   H  HCH2  0   0.237  -2.2362   3.6849   1.7816
 OOO  H8   H  HCH2  0   0.217  -1.0185   0.8832   1.6944
 OOO  H9   H  HCH2  0   0.248  -2.3359   1.4302   2.7027
 OOO  H10  H  HCH1  0   0.223  -3.7348   1.8775   0.7542
 OOO  H11  H  HCH2  0   0.220  -1.4723   0.7566  -0.9459
 OOO  H12  H  HCH2  0   0.249  -3.0118   1.3251  -1.5302
 OOO  H13  H  HCH2  0   0.242  -2.5998   3.5967  -0.8665
 OOO  H14  H  HCH2  0   0.250  -1.2599   3.0645  -1.8555
 OOO  H15  H  HCR6  0   0.267   4.3506   1.1596  -1.9872
 OOO  H16  H  HCR6  0   0.272   5.7053  -0.8659  -2.2552
 OOO  H17  H  HCR6  0   0.280   3.6142  -2.6863   1.0210
 OOO  H18  H  HCR6  0   0.254   2.3011  -0.6520   1.3067
 OOO  H19  H  HNH1  0   0.344  -2.5448  -0.7847   0.6621
 OOO  H21  H  HCH1  0   0.238  -4.3663  -0.2788  -1.0228
 OOO  H22  H  HCH2  0   0.235  -3.6333  -2.5169  -0.2522
 OOO  H23  H  HCH2  0   0.238  -4.6382  -2.3667   1.1774
 OOO  H24  H  HCH1  0   0.223  -6.6771  -2.3459  -0.2761
 OOO  H25  H  HCH3  0   0.228  -6.4325  -3.0188  -2.6792
 OOO  H26  H  HCH3  0   0.229  -5.7661  -1.4204  -2.3874
 OOO  H27  H  HCH3  0   0.214  -4.6867  -2.8048  -2.5523
 OOO  H28  H  HCH3  0   0.226  -5.8211  -4.4568   0.6934
 OOO  H29  H  HCH3  0   0.228  -6.5521  -4.7399  -0.8851
 OOO  H30  H  HCH3  0   0.215  -4.7964  -4.7066  -0.7201
 OOO  H31  H  HCR6  0   0.270   6.7941  -4.4144   0.9503
 OOO  H32  H  HCR6  0   0.264   6.1427  -6.6930   1.6670
 OOO  H33  H  HCR6  0   0.260   4.1283  -7.7662   0.7118
 OOO  H34  H  HCR6  0   0.264   2.7744  -6.5566  -0.9719
 OOO  H35  H  HCR6  0   0.277   3.4275  -4.2918  -1.6978
 OOO  H36  H  HCH2  0   0.234  -8.3409   0.2415   0.6642
 OOO  H37  H  HCH2  0   0.237  -7.7014   1.8863   0.5850
 OOO  H38  H  HCH3  0   0.235  -8.7647   0.2799  -1.8051
 OOO  H39  H  HCH3  0   0.239  -9.5993   1.5973  -0.9852
 OOO  H40  H  HCH3  0   0.236  -8.1264   1.9300  -1.8916
 OOO  N11  N  NH2   0  -0.825   5.2253   3.1538  -0.0641

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
 OOO  C35  C36  aromatic  1.390  0.020  1.390
 OOO  C35  C34  aromatic  1.388  0.020  1.388
 OOO  C36  C37  aromatic  1.387  0.020  1.387
 OOO  C34  C33  aromatic  1.389  0.020  1.389
 OOO  C37  C32  aromatic  1.389  0.020  1.389
 OOO  C33  C32  aromatic  1.386  0.020  1.386
 OOO  C32  O24  single    1.372  0.020  1.372
 OOO  O24  C21  single    1.363  0.020  1.363
 OOO  N11  C4   single    1.343  0.020  1.343
 OOO  C20  C21  aromatic  1.390  0.020  1.390
 OOO  C20  C19  aromatic  1.385  0.020  1.385
 OOO  C21  C22  aromatic  1.390  0.020  1.390
 OOO  C19  C12  aromatic  1.397  0.020  1.397
 OOO  C4   N5   aromatic  1.335  0.020  1.335
 OOO  C4   C3   aromatic  1.411  0.020  1.411
 OOO  N5   C6   aromatic  1.331  0.020  1.331
 OOO  C22  C23  aromatic  1.387  0.020  1.387
 OOO  C12  C23  aromatic  1.394  0.020  1.394
 OOO  C12  C10  single    1.466  0.020  1.466
 OOO  C3   C10  aromatic  1.432  0.020  1.432
 OOO  C3   C2   aromatic  1.401  0.020  1.401
 OOO  C6   N7   aromatic  1.316  0.020  1.316
 OOO  C10  C9   aromatic  1.368  0.020  1.368
 OOO  C2   N7   aromatic  1.336  0.020  1.336
 OOO  C2   N8   aromatic  1.360  0.020  1.360
 OOO  C9   N8   aromatic  1.374  0.020  1.374
 OOO  N8   C13  single    1.462  0.020  1.462
 OOO  C18  C13  single    1.529  0.020  1.529
 OOO  C18  C17  single    1.527  0.020  1.527
 OOO  C13  C14  single    1.530  0.020  1.530
 OOO  C17  C16  single    1.533  0.020  1.533
 OOO  C14  C15  single    1.524  0.020  1.524
 OOO  C16  C15  single    1.526  0.020  1.526
 OOO  C16  N25  single    1.455  0.020  1.455
 OOO  N25  C27  single    1.447  0.020  1.447
 OOO  O1   C39  single    1.436  0.020  1.436
 OOO  O1   C26  single    1.324  0.020  1.324
 OOO  C27  C28  single    1.535  0.020  1.535
 OOO  C27  C26  single    1.520  0.020  1.520
 OOO  C31  C29  single    1.527  0.020  1.527
 OOO  C29  C28  single    1.529  0.020  1.529
 OOO  C29  C30  single    1.526  0.020  1.526
 OOO  C39  C40  single    1.509  0.020  1.509
 OOO  C26  O38  double    1.205  0.020  1.205
 OOO  C6   H1   single    0.930  0.020  1.080
 OOO  C9   H2   single    0.930  0.020  1.080
 OOO  N11  H3   single    0.890  0.020  1.040
 OOO  N11  H4   single    0.890  0.020  1.040
 OOO  C13  H5   single    0.970  0.020  1.090
 OOO  C14  H6   single    0.970  0.020  1.090
 OOO  C14  H7   single    0.970  0.020  1.090
 OOO  C15  H8   single    0.970  0.020  1.090
 OOO  C15  H9   single    0.970  0.020  1.090
 OOO  C16  H10  single    0.970  0.020  1.090
 OOO  C17  H11  single    0.970  0.020  1.090
 OOO  C17  H12  single    0.970  0.020  1.090
 OOO  C18  H13  single    0.970  0.020  1.090
 OOO  C18  H14  single    0.970  0.020  1.090
 OOO  C19  H15  single    0.930  0.020  1.080
 OOO  C20  H16  single    0.930  0.020  1.080
 OOO  C22  H17  single    0.930  0.020  1.080
 OOO  C23  H18  single    0.930  0.020  1.080
 OOO  N25  H19  single    0.890  0.020  1.040
 OOO  C27  H21  single    0.970  0.020  1.090
 OOO  C28  H22  single    0.970  0.020  1.090
 OOO  C28  H23  single    0.970  0.020  1.090
 OOO  C29  H24  single    0.970  0.020  1.090
 OOO  C30  H25  single    0.970  0.020  1.090
 OOO  C30  H26  single    0.970  0.020  1.090
 OOO  C30  H27  single    0.970  0.020  1.090
 OOO  C31  H28  single    0.970  0.020  1.090
 OOO  C31  H29  single    0.970  0.020  1.090
 OOO  C31  H30  single    0.970  0.020  1.090
 OOO  C33  H31  single    0.930  0.020  1.080
 OOO  C34  H32  single    0.930  0.020  1.080
 OOO  C35  H33  single    0.930  0.020  1.080
 OOO  C36  H34  single    0.930  0.020  1.080
 OOO  C37  H35  single    0.930  0.020  1.080
 OOO  C39  H36  single    0.970  0.020  1.090
 OOO  C39  H37  single    0.970  0.020  1.090
 OOO  C40  H38  single    0.970  0.020  1.090
 OOO  C40  H39  single    0.970  0.020  1.090
 OOO  C40  H40  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
 OOO  C39  O1   C26  118.34  3.000
 OOO  C2   C3   C10  106.99  3.000
 OOO  C2   C3   C4   115.11  3.000
 OOO  C10  C3   C4   137.78  3.000
 OOO  N11  C4   N5   117.42  3.000
 OOO  N5   C4   C3   119.38  3.000
 OOO  N11  C4   C3   123.21  3.000
 OOO  C6   N5   C4   118.72  3.000
 OOO  H1   C6   N7   116.43  3.000
 OOO  H1   C6   N5   115.56  3.000
 OOO  N7   C6   N5   128.00  3.000
 OOO  C2   N7   C6   113.00  3.000
 OOO  C2   N8   C13  123.49  3.000
 OOO  C13  N8   C9   128.72  3.000
 OOO  C2   N8   C9   107.77  3.000
 OOO  H2   C9   C10  127.51  3.000
 OOO  H2   C9   N8   121.56  3.000
 OOO  C10  C9   N8   110.90  3.000
 OOO  C12  C10  C9   125.02  3.000
 OOO  C9   C10  C3   105.56  3.000
 OOO  C12  C10  C3   129.41  3.000
 OOO  C23  C12  C19  117.76  3.000
 OOO  C23  C12  C10  120.78  3.000
 OOO  C19  C12  C10  121.45  3.000
 OOO  H5   C13  C18  107.57  3.000
 OOO  H5   C13  C14  107.73  3.000
 OOO  C18  C13  C14  111.11  3.000
 OOO  H5   C13  N8   103.88  3.000
 OOO  C14  C13  N8   112.42  3.000
 OOO  C18  C13  N8   113.60  3.000
 OOO  H7   C14  H6   106.36  3.000
 OOO  H7   C14  C15  108.59  3.000
 OOO  H6   C14  C15  110.75  3.000
 OOO  H7   C14  C13  106.97  3.000
 OOO  H6   C14  C13  109.67  3.000
 OOO  C15  C14  C13  114.13  3.000
 OOO  H9   C15  H8   105.98  3.000
 OOO  H9   C15  C16  109.16  3.000
 OOO  H8   C15  C16  109.62  3.000
 OOO  H9   C15  C14  109.40  3.000
 OOO  H8   C15  C14  110.64  3.000
 OOO  C16  C15  C14  111.87  3.000
 OOO  H10  C16  N25  107.63  3.000
 OOO  H10  C16  C17  107.80  3.000
 OOO  N25  C16  C17  114.26  3.000
 OOO  H10  C16  C15  107.32  3.000
 OOO  N25  C16  C15  109.09  3.000
 OOO  C17  C16  C15  110.47  3.000
 OOO  H12  C17  H11  105.55  3.000
 OOO  H12  C17  C18  108.16  3.000
 OOO  H11  C17  C18  111.37  3.000
 OOO  H12  C17  C16  110.30  3.000
 OOO  H11  C17  C16  108.98  3.000
 OOO  C18  C17  C16  112.26  3.000
 OOO  H14  C18  H13  106.23  3.000
 OOO  H14  C18  C17  110.72  3.000
 OOO  H13  C18  C17  108.12  3.000
 OOO  H14  C18  C13  110.08  3.000
 OOO  H13  C18  C13  106.23  3.000
 OOO  C17  C18  C13  114.98  3.000
 OOO  H15  C19  C20  118.76  3.000
 OOO  H15  C19  C12  119.91  3.000
 OOO  C20  C19  C12  121.31  3.000
 OOO  H16  C20  C21  119.89  3.000
 OOO  H16  C20  C19  120.26  3.000
 OOO  C21  C20  C19  119.85  3.000
 OOO  O24  C21  C22  123.25  3.000
 OOO  C22  C21  C20  119.93  3.000
 OOO  O24  C21  C20  116.79  3.000
 OOO  H17  C22  C23  119.35  3.000
 OOO  H17  C22  C21  121.14  3.000
 OOO  C23  C22  C21  119.51  3.000
 OOO  H18  C23  C22  118.76  3.000
 OOO  H18  C23  C12  119.59  3.000
 OOO  C22  C23  C12  121.64  3.000
 OOO  C32  O24  C21  119.40  3.000
 OOO  H19  N25  C27  109.02  3.000
 OOO  H19  N25  C16  109.22  3.000
 OOO  C27  N25  C16  116.13  3.000
 OOO  O38  C26  C27  124.43  3.000
 OOO  O38  C26  O1   123.78  3.000
 OOO  C27  C26  O1   111.77  3.000
 OOO  H21  C27  C28  108.76  3.000
 OOO  H21  C27  C26  108.35  3.000
 OOO  C28  C27  C26  108.79  3.000
 OOO  H21  C27  N25  113.14  3.000
 OOO  C26  C27  N25  109.11  3.000
 OOO  C28  C27  N25  108.60  3.000
 OOO  H23  C28  H22  106.40  3.000
 OOO  H23  C28  C29  109.62  3.000
 OOO  H22  C28  C29  108.25  3.000
 OOO  H23  C28  C27  107.83  3.000
 OOO  H22  C28  C27  107.17  3.000
 OOO  C29  C28  C27  117.06  3.000
 OOO  H24  C29  C31  107.30  3.000
 OOO  H24  C29  C30  108.32  3.000
 OOO  C31  C29  C30  110.44  3.000
 OOO  H24  C29  C28  109.21  3.000
 OOO  C30  C29  C28  112.36  3.000
 OOO  C31  C29  C28  109.07  3.000
 OOO  H27  C30  H26  107.75  3.000
 OOO  H27  C30  H25  107.65  3.000
 OOO  H26  C30  H25  107.27  3.000
 OOO  H27  C30  C29  110.85  3.000
 OOO  H26  C30  C29  112.34  3.000
 OOO  H25  C30  C29  110.77  3.000
 OOO  H30  C31  H29  107.72  3.000
 OOO  H30  C31  H28  107.68  3.000
 OOO  H29  C31  H28  107.72  3.000
 OOO  H30  C31  C29  110.99  3.000
 OOO  H29  C31  C29  111.11  3.000
 OOO  H28  C31  C29  111.45  3.000
 OOO  C37  C32  C33  120.94  3.000
 OOO  C33  C32  O24  118.37  3.000
 OOO  C37  C32  O24  120.64  3.000
 OOO  H31  C33  C34  120.77  3.000
 OOO  H31  C33  C32  119.93  3.000
 OOO  C34  C33  C32  119.31  3.000
 OOO  H32  C34  C35  120.11  3.000
 OOO  H32  C34  C33  119.50  3.000
 OOO  C35  C34  C33  120.39  3.000
 OOO  H33  C35  C36  120.16  3.000
 OOO  H33  C35  C34  120.15  3.000
 OOO  C36  C35  C34  119.69  3.000
 OOO  H34  C36  C37  119.44  3.000
 OOO  H34  C36  C35  120.10  3.000
 OOO  C37  C36  C35  120.46  3.000
 OOO  H35  C37  C36  120.35  3.000
 OOO  H35  C37  C32  120.43  3.000
 OOO  C36  C37  C32  119.22  3.000
 OOO  H37  C39  H36  107.96  3.000
 OOO  H37  C39  C40  111.01  3.000
 OOO  H36  C39  C40  110.86  3.000
 OOO  H37  C39  O1   109.49  3.000
 OOO  H36  C39  O1   109.80  3.000
 OOO  C40  C39  O1   107.71  3.000
 OOO  H40  C40  H39  107.81  3.000
 OOO  H40  C40  H38  108.68  3.000
 OOO  H39  C40  H38  107.87  3.000
 OOO  H40  C40  C39  111.71  3.000
 OOO  H39  C40  C39  109.20  3.000
 OOO  H38  C40  C39  111.44  3.000
 OOO  N8   C2   N7   125.51  3.000
 OOO  N8   C2   C3   108.78  3.000
 OOO  N7   C2   C3   125.70  3.000
 OOO  H4   N11  H3   116.81  3.000
 OOO  H4   N11  C4   120.82  3.000
 OOO  H3   N11  C4   118.37  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
 OOO  CONST_01  C6   N5   C4   C3      0.00   0.0  0
 OOO  CONST_04  N8   C9   C10  C3      0.00   0.0  0
 OOO  CONST_05  C6   N7   C2   C3      0.00   0.0  0
 OOO  CONST_06  C9   N8   C2   C3      0.00   0.0  0
 OOO  CONST_07  N7   C6   N5   C4      0.00   0.0  0
 OOO  CONST_08  C12  C10  C3   C4      0.00   0.0  0
 OOO  CONST_09  C9   C10  C3   C4    180.00   0.0  0
 OOO  CONST_10  N7   C2   C3   C4      0.00   0.0  0
 OOO  CONST_11  N8   C2   C3   C4    180.00   0.0  0
 OOO  CONST_12  C10  C3   C4   N5    180.00   0.0  0
 OOO  CONST_13  C2   C3   C4   N5      0.00   0.0  0
 OOO  CONST_14  C2   N7   C6   N5      0.00   0.0  0
 OOO  CONST_15  N8   C2   N7   C6    180.00   0.0  0
 OOO  CONST_16  C10  C3   C2   N7    180.00   0.0  0
 OOO  CONST_17  C9   N8   C2   N7    180.00   0.0  0
 OOO  CONST_18  C10  C3   C2   N8      0.00   0.0  0
 OOO  CONST_19  C12  C10  C9   N8    180.00   0.0  0
 OOO  CONST_22  C2   C3   C10  C9      0.00   0.0  0
 OOO  CONST_23  C20  C19  C12  C10   180.00   0.0  0
 OOO  CONST_24  C22  C23  C12  C10   180.00   0.0  0
 OOO  CONST_25  C2   N8   C9   C10     0.00   0.0  0
 OOO  CONST_26  C21  C20  C19  C12     0.00   0.0  0
 OOO  CONST_27  C21  C22  C23  C12     0.00   0.0  0
 OOO  CONST_28  C2   C3   C10  C12   180.00   0.0  0
 OOO  CONST_29  C22  C21  C20  C19     0.00   0.0  0
 OOO  CONST_30  C22  C23  C12  C19     0.00   0.0  0
 OOO  CONST_31  C23  C22  C21  C20     0.00   0.0  0
 OOO  CONST_32  C23  C12  C19  C20     0.00   0.0  0
 OOO  CONST_33  C35  C36  C37  C32     0.00   0.0  0
 OOO  CONST_34  C35  C34  C33  C32     0.00   0.0  0
 OOO  CONST_35  C36  C35  C34  C33     0.00   0.0  0
 OOO  CONST_36  C36  C37  C32  C33     0.00   0.0  0
 OOO  CONST_37  C37  C36  C35  C34     0.00   0.0  0
 OOO  CONST_38  C37  C32  C33  C34     0.00   0.0  0
 OOO  CONST_39  C13  N8   C2   C3    180.00   0.0  0
 OOO  CONST_40  C13  N8   C2   N7      0.00   0.0  0
 OOO  CONST_41  C13  N8   C9   C10   180.00   0.0  0
 OOO  CONST_42  N11  C4   N5   C6    180.00   0.0  0
 OOO  CONST_43  N11  C4   C3   C10     0.00   0.0  0
 OOO  CONST_44  C2   C3   C4   N11   180.00   0.0  0
 OOO  CONST_45  O24  C21  C20  C19   180.00   0.0  0
 OOO  CONST_46  O24  C21  C22  C23   180.00   0.0  0
 OOO  CONST_47  C36  C37  C32  O24   180.00   0.0  0
 OOO  CONST_48  C34  C33  C32  O24   180.00   0.0  0
 OOO  CONST_49  H2   C9   C10  C3    180.00   0.0  0
 OOO  CONST_50  H1   C6   N5   C4    180.00   0.0  0
 OOO  CONST_51  H15  C19  C12  C10     0.00   0.0  0
 OOO  CONST_52  H18  C23  C12  C10     0.00   0.0  0
 OOO  CONST_53  H16  C20  C19  C12   180.00   0.0  0
 OOO  CONST_54  H17  C22  C23  C12   180.00   0.0  0
 OOO  CONST_55  H34  C36  C37  C32   180.00   0.0  0
 OOO  CONST_56  H32  C34  C33  C32   180.00   0.0  0
 OOO  CONST_57  H33  C35  C34  C33   180.00   0.0  0
 OOO  CONST_58  H35  C37  C32  C33   180.00   0.0  0
 OOO  CONST_59  H31  C33  C34  C35   180.00   0.0  0
 OOO  CONST_60  H3   N11  C4   C3    180.00   0.0  0
 OOO  CONST_61  H4   N11  C4   C3      0.00   0.0  0
 OOO  Var_01    C16  C17  C18  C13    50.73  30.0  1
 OOO  Var_02    C16  C15  C14  C13   -54.19  30.0  1
 OOO  Var_03    C37  C32  O24  C21    62.81  30.0  3
 OOO  Var_04    C40  C39  O1   C26  -174.74  30.0  3
 OOO  Var_05    C31  C29  C28  C27  -176.79  30.0  2
 OOO  Var_06    H38  C40  C39  O1     61.12  30.0  3
 OOO  Var_07    H28  C31  C29  C28    58.35  30.0  3
 OOO  Var_08    H25  C30  C29  C28   175.29  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
 OOO  chir_01  C13  N8   C18  C14  negativ
 OOO  chir_02  C16  N25  C17  C15  positiv
 OOO  chir_03  C27  N25  C26  C28  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
 OOO  plan-1  C10  0.020
 OOO  plan-1  C12  0.020
 OOO  plan-1  C19  0.020
 OOO  plan-1  C20  0.020
 OOO  plan-1  C21  0.020
 OOO  plan-1  C22  0.020
 OOO  plan-1  C23  0.020
 OOO  plan-1  O24  0.020
 OOO  plan-1  H15  0.020
 OOO  plan-1  H16  0.020
 OOO  plan-1  H17  0.020
 OOO  plan-1  H18  0.020
 OOO  plan-2  O24  0.020
 OOO  plan-2  C32  0.020
 OOO  plan-2  C33  0.020
 OOO  plan-2  C34  0.020
 OOO  plan-2  C35  0.020
 OOO  plan-2  C36  0.020
 OOO  plan-2  C37  0.020
 OOO  plan-2  H31  0.020
 OOO  plan-2  H32  0.020
 OOO  plan-2  H33  0.020
 OOO  plan-2  H34  0.020
 OOO  plan-2  H35  0.020
 OOO  plan-3  C3   0.020
 OOO  plan-3  C4   0.020
 OOO  plan-3  N5   0.020
 OOO  plan-3  C6   0.020
 OOO  plan-3  N7   0.020
 OOO  plan-3  N8   0.020
 OOO  plan-3  C9   0.020
 OOO  plan-3  C10  0.020
 OOO  plan-3  C12  0.020
 OOO  plan-3  C13  0.020
 OOO  plan-3  C2   0.020
 OOO  plan-3  H1   0.020
 OOO  plan-3  H2   0.020
 OOO  plan-3  N11  0.020
 OOO  plan-4  C4   0.020
 OOO  plan-4  H3   0.020
 OOO  plan-4  H4   0.020
 OOO  plan-4  N11  0.020
 OOO  plan-5  O1   0.020
 OOO  plan-5  C26  0.020
 OOO  plan-5  C27  0.020
 OOO  plan-5  O38  0.020

