# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 12:44:39 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: diethyl-methyl-[2-[4-[(2-octoxyphenyl)carbonylamino]phenyl]carbonyloxyethyl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC
#
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
 7TB  7TB  "2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate"  ligand  78  35  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7TB
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
 7TB  C10  C  CH2   0  -0.336  136.1764  126.9999  135.5653
 7TB  C13  C  CH3   0  -0.703  138.8201  126.4415  138.2851
 7TB  C15  C  CH2   0  -0.429  132.2732  141.7091  142.6539
 7TB  C20  C  CH2   0  -0.470  132.1706  139.2213  142.0524
 7TB  C21  C  CH2   0  -0.415  132.9381  145.0897  140.7904
 7TB  C22  C  CR6   0  -0.103  134.0481  130.2292  140.8218
 7TB  C24  C  CH3   0  -0.659  133.9837  145.5649  139.7913
 7TB  C26  C  CR16  0  -0.256  134.8640  131.3511  140.6980
 7TB  C28  C  CR6   0   0.386  133.5554  132.5426  142.3294
 7TB  C08  C  CH2   0  -0.372  136.7376  128.4625  137.5128
 7TB  C09  C  CH2   0  -0.336  137.7792  126.2119  137.2121
 7TB  C11  C  CH3   0  -0.559  138.3543  128.1036  135.7661
 7TB  C12  C  CH2   0  -0.182  135.6016  127.9679  138.3937
 7TB  C14  C  CH3   0  -0.703  135.4113  128.1000  134.8642
 7TB  C16  C  CH2   0  -0.417  132.0646  143.1435  142.1751
 7TB  C17  C  CH2   0  -0.439  132.1150  140.6632  141.5525
 7TB  C18  C  C     0   0.602  134.2712  128.9890  140.0530
 7TB  C19  C  CH2   0  -0.410  133.1102  143.6253  141.1752
 7TB  C23  C  CH2   0  -0.202  133.5584  138.8390  142.5388
 7TB  C25  C  CR16  0  -0.240  132.9742  130.2816  141.7101
 7TB  C27  C  CR6   0   0.401  133.2351  137.0530  144.1085
 7TB  C29  C  CR16  0  -0.334  132.7294  131.4186  142.4486
 7TB  C30  C  CR16  0  -0.296  134.6315  132.4964  141.4392
 7TB  C31  C  CR6   0  -0.186  133.3400  135.6761  144.3689
 7TB  C32  C  C     0   0.516  133.9726  134.7630  143.3686
 7TB  C33  C  CR16  0  -0.375  132.6963  137.8877  145.0871
 7TB  C34  C  CR16  0  -0.253  132.9096  135.1721  145.5922
 7TB  C35  C  CR16  0  -0.236  132.2852  137.3630  146.3043
 7TB  C36  C  CR16  0  -0.272  132.3879  136.0067  146.5686
 7TB  N06  N  NT    1  -0.399  137.2497  127.4566  136.5319
 7TB  N07  N  NH1   0  -0.738  133.2280  133.6488  143.1062
 7TB  O02  O  O2    0  -0.465  135.2879  129.0971  139.1991
 7TB  O04  O  O     0  -0.435  133.6162  127.9832  140.1710
 7TB  O05  O  O     0  -0.434  135.0546  134.9880  142.8662
 7TB  H1   H  HCH2  0   0.303  135.4927  126.3620  136.1235
 7TB  H2   H  HCH2  0   0.307  136.6882  126.3657  134.8421
 7TB  H3   H  HCH3  0   0.278  139.1330  125.4590  138.6366
 7TB  H4   H  HCH3  0   0.259  139.7112  126.9501  137.9220
 7TB  H5   H  HCH3  0   0.254  138.4331  126.9801  139.1487
 7TB  H6   H  HCH2  0   0.214  133.2645  141.6337  143.1121
 7TB  H7   H  HCH2  0   0.220  131.5539  141.4890  143.4492
 7TB  H8   H  HCH2  0   0.230  131.4291  139.0813  142.8445
 7TB  H9   H  HCH2  0   0.241  131.8917  138.5443  141.2408
 7TB  H10  H  HCH2  0   0.209  132.9832  145.7078  141.6925
 7TB  H11  H  HCH2  0   0.209  131.9376  145.2386  140.3724
 7TB  H12  H  HCH3  0   0.224  133.8441  146.6149  139.5319
 7TB  H13  H  HCH3  0   0.214  134.9926  145.4555  140.1933
 7TB  H14  H  HCH3  0   0.214  133.9356  144.9874  138.8662
 7TB  H15  H  HCR6  0   0.266  135.7024  131.3520  140.0151
 7TB  H16  H  HCH2  0   0.323  137.5819  128.7743  138.1261
 7TB  H17  H  HCH2  0   0.323  136.4162  129.3326  136.9420
 7TB  H18  H  HCH2  0   0.302  136.9209  125.6844  137.6252
 7TB  H19  H  HCH2  0   0.307  138.1826  125.5917  136.4121
 7TB  H20  H  HCH3  0   0.300  139.1279  128.4390  136.4498
 7TB  H21  H  HCH3  0   0.297  138.7680  127.3839  135.0644
 7TB  H22  H  HCH3  0   0.300  137.9721  128.9654  135.2277
 7TB  H23  H  HCH2  0   0.264  134.7313  127.6634  137.8091
 7TB  H24  H  HCH2  0   0.265  135.9038  127.1273  139.0213
 7TB  H25  H  HCH3  0   0.278  134.7308  127.6149  134.1654
 7TB  H26  H  HCH3  0   0.254  134.8022  128.6951  135.5423
 7TB  H27  H  HCH3  0   0.259  136.0474  128.7651  134.2837
 7TB  H28  H  HCH2  0   0.207  131.0666  143.2373  141.7328
 7TB  H29  H  HCH2  0   0.216  132.0741  143.8097  143.0437
 7TB  H30  H  HCH2  0   0.227  131.1526  140.8201  141.0567
 7TB  H31  H  HCH2  0   0.222  132.8781  140.8057  140.7815
 7TB  H32  H  HCH2  0   0.204  134.1100  143.4782  141.5996
 7TB  H33  H  HCH2  0   0.212  133.0752  143.0135  140.2683
 7TB  H34  H  HCH2  0   0.254  134.2746  138.9621  141.7247
 7TB  H35  H  HCH2  0   0.231  133.8987  139.4770  143.3594
 7TB  H36  H  HCR6  0   0.266  132.3225  129.4263  141.8280
 7TB  H37  H  HCR6  0   0.278  131.8899  131.4376  143.1333
 7TB  H38  H  HCR6  0   0.287  135.2835  133.3433  141.3101
 7TB  H39  H  HCR6  0   0.283  132.5849  138.9496  144.9170
 7TB  H40  H  HCR6  0   0.270  133.0043  134.1119  145.7955
 7TB  H41  H  HCR6  0   0.265  131.8752  138.0321  147.0497
 7TB  H42  H  HCR6  0   0.258  132.0676  135.6019  147.5186
 7TB  H43  H  HNH1  0   0.425  132.3351  133.5916  143.5744
 7TB  O03  O  O2    0  -0.469  133.6532  137.4673  142.9054

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
 7TB  C14  C10  single    1.512  0.020  1.512
 7TB  C11  N06  single    1.492  0.020  1.492
 7TB  C10  N06  single    1.515  0.020  1.515
 7TB  N06  C08  single    1.495  0.020  1.495
 7TB  N06  C09  single    1.514  0.020  1.514
 7TB  C08  C12  single    1.520  0.020  1.520
 7TB  C09  C13  single    1.512  0.020  1.512
 7TB  C12  O02  single    1.422  0.020  1.422
 7TB  O02  C18  single    1.332  0.020  1.332
 7TB  C16  C15  single    1.527  0.020  1.527
 7TB  C16  C19  single    1.525  0.020  1.525
 7TB  C17  C15  single    1.527  0.020  1.527
 7TB  C17  C20  single    1.527  0.020  1.527
 7TB  C18  O04  double    1.206  0.020  1.206
 7TB  C18  C22  single    1.476  0.020  1.476
 7TB  C21  C24  single    1.522  0.020  1.522
 7TB  C21  C19  single    1.524  0.020  1.524
 7TB  C26  C30  aromatic  1.384  0.020  1.384
 7TB  C26  C22  aromatic  1.393  0.020  1.393
 7TB  C20  C23  single    1.519  0.020  1.519
 7TB  C30  C28  aromatic  1.397  0.020  1.397
 7TB  C22  C25  aromatic  1.395  0.020  1.395
 7TB  C23  O03  single    1.423  0.020  1.423
 7TB  O03  C27  single    1.339  0.020  1.339
 7TB  C28  C29  aromatic  1.400  0.020  1.400
 7TB  C28  N07  single    1.391  0.020  1.391
 7TB  C25  C29  aromatic  1.378  0.020  1.378
 7TB  O05  C32  double    1.214  0.020  1.214
 7TB  N07  C32  single    1.366  0.020  1.366
 7TB  C32  C31  single    1.495  0.020  1.495
 7TB  C27  C31  aromatic  1.405  0.020  1.405
 7TB  C27  C33  aromatic  1.394  0.020  1.394
 7TB  C31  C34  aromatic  1.391  0.020  1.391
 7TB  C33  C35  aromatic  1.388  0.020  1.388
 7TB  C34  C36  aromatic  1.386  0.020  1.386
 7TB  C35  C36  aromatic  1.386  0.020  1.386
 7TB  C10  H1   single    0.970  0.020  1.090
 7TB  C10  H2   single    0.970  0.020  1.090
 7TB  C13  H3   single    0.970  0.020  1.090
 7TB  C13  H4   single    0.970  0.020  1.090
 7TB  C13  H5   single    0.970  0.020  1.090
 7TB  C15  H6   single    0.970  0.020  1.090
 7TB  C15  H7   single    0.970  0.020  1.090
 7TB  C20  H8   single    0.970  0.020  1.090
 7TB  C20  H9   single    0.970  0.020  1.090
 7TB  C21  H10  single    0.970  0.020  1.090
 7TB  C21  H11  single    0.970  0.020  1.090
 7TB  C24  H12  single    0.970  0.020  1.090
 7TB  C24  H13  single    0.970  0.020  1.090
 7TB  C24  H14  single    0.970  0.020  1.090
 7TB  C26  H15  single    0.930  0.020  1.080
 7TB  C08  H16  single    0.970  0.020  1.090
 7TB  C08  H17  single    0.970  0.020  1.090
 7TB  C09  H18  single    0.970  0.020  1.090
 7TB  C09  H19  single    0.970  0.020  1.090
 7TB  C11  H20  single    0.970  0.020  1.090
 7TB  C11  H21  single    0.970  0.020  1.090
 7TB  C11  H22  single    0.970  0.020  1.090
 7TB  C12  H23  single    0.970  0.020  1.090
 7TB  C12  H24  single    0.970  0.020  1.090
 7TB  C14  H25  single    0.970  0.020  1.090
 7TB  C14  H26  single    0.970  0.020  1.090
 7TB  C14  H27  single    0.970  0.020  1.090
 7TB  C16  H28  single    0.970  0.020  1.090
 7TB  C16  H29  single    0.970  0.020  1.090
 7TB  C17  H30  single    0.970  0.020  1.090
 7TB  C17  H31  single    0.970  0.020  1.090
 7TB  C19  H32  single    0.970  0.020  1.090
 7TB  C19  H33  single    0.970  0.020  1.090
 7TB  C23  H34  single    0.970  0.020  1.090
 7TB  C23  H35  single    0.970  0.020  1.090
 7TB  C25  H36  single    0.930  0.020  1.080
 7TB  C29  H37  single    0.930  0.020  1.080
 7TB  C30  H38  single    0.930  0.020  1.080
 7TB  C33  H39  single    0.930  0.020  1.080
 7TB  C34  H40  single    0.930  0.020  1.080
 7TB  C35  H41  single    0.930  0.020  1.080
 7TB  C36  H42  single    0.930  0.020  1.080
 7TB  N07  H43  single    0.860  0.020  1.020

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
 7TB  H2   C10  H1   107.11  3.000
 7TB  H2   C10  N06  105.44  3.000
 7TB  H1   C10  N06  107.12  3.000
 7TB  H2   C10  C14  110.69  3.000
 7TB  H1   C10  C14  110.25  3.000
 7TB  N06  C10  C14  115.79  3.000
 7TB  H5   C13  H4   108.93  3.000
 7TB  H5   C13  H3   106.99  3.000
 7TB  H4   C13  H3   107.10  3.000
 7TB  H5   C13  C09  113.15  3.000
 7TB  H4   C13  C09  113.44  3.000
 7TB  H3   C13  C09  106.84  3.000
 7TB  H7   C15  H6   106.08  3.000
 7TB  H7   C15  C17  108.55  3.000
 7TB  H6   C15  C17  110.40  3.000
 7TB  H7   C15  C16  109.09  3.000
 7TB  H6   C15  C16  108.65  3.000
 7TB  C17  C15  C16  113.78  3.000
 7TB  H9   C20  H8   106.58  3.000
 7TB  H9   C20  C23  108.35  3.000
 7TB  H8   C20  C23  110.80  3.000
 7TB  H9   C20  C17  109.42  3.000
 7TB  H8   C20  C17  109.46  3.000
 7TB  C23  C20  C17  112.06  3.000
 7TB  H11  C21  H10  106.00  3.000
 7TB  H11  C21  C19  109.30  3.000
 7TB  H10  C21  C19  109.26  3.000
 7TB  H11  C21  C24  109.55  3.000
 7TB  H10  C21  C24  109.66  3.000
 7TB  C19  C21  C24  112.84  3.000
 7TB  C25  C22  C18  118.66  3.000
 7TB  C25  C22  C26  118.52  3.000
 7TB  C18  C22  C26  122.82  3.000
 7TB  H14  C24  H13  107.45  3.000
 7TB  H14  C24  H12  107.59  3.000
 7TB  H13  C24  H12  107.60  3.000
 7TB  H14  C24  C21  111.15  3.000
 7TB  H13  C24  C21  111.21  3.000
 7TB  H12  C24  C21  111.64  3.000
 7TB  H15  C26  C30  117.89  3.000
 7TB  H15  C26  C22  120.73  3.000
 7TB  C30  C26  C22  121.37  3.000
 7TB  N07  C28  C30  124.29  3.000
 7TB  N07  C28  C29  116.88  3.000
 7TB  C30  C28  C29  118.82  3.000
 7TB  H17  C08  H16  107.16  3.000
 7TB  H17  C08  N06  107.14  3.000
 7TB  H16  C08  N06  107.25  3.000
 7TB  H17  C08  C12  110.07  3.000
 7TB  H16  C08  C12  110.25  3.000
 7TB  N06  C08  C12  114.66  3.000
 7TB  H19  C09  H18  107.13  3.000
 7TB  H19  C09  N06  105.52  3.000
 7TB  H18  C09  N06  107.04  3.000
 7TB  H19  C09  C13  110.64  3.000
 7TB  H18  C09  C13  110.30  3.000
 7TB  N06  C09  C13  115.76  3.000
 7TB  H22  C11  H21  109.84  3.000
 7TB  H22  C11  H20  108.54  3.000
 7TB  H21  C11  H20  109.88  3.000
 7TB  H22  C11  N06  109.77  3.000
 7TB  H21  C11  N06  109.03  3.000
 7TB  H20  C11  N06  109.78  3.000
 7TB  H24  C12  H23  108.29  3.000
 7TB  H24  C12  O02  110.30  3.000
 7TB  H23  C12  O02  110.42  3.000
 7TB  H24  C12  C08  112.13  3.000
 7TB  H23  C12  C08  112.09  3.000
 7TB  O02  C12  C08  103.57  3.000
 7TB  H27  C14  H26  108.98  3.000
 7TB  H27  C14  H25  107.16  3.000
 7TB  H26  C14  H25  107.07  3.000
 7TB  H27  C14  C10  113.34  3.000
 7TB  H26  C14  C10  113.08  3.000
 7TB  H25  C14  C10  106.83  3.000
 7TB  H29  C16  H28  106.03  3.000
 7TB  H29  C16  C19  108.79  3.000
 7TB  H28  C16  C19  109.44  3.000
 7TB  H29  C16  C15  108.77  3.000
 7TB  H28  C16  C15  109.36  3.000
 7TB  C19  C16  C15  114.13  3.000
 7TB  H31  C17  H30  105.99  3.000
 7TB  H31  C17  C20  109.17  3.000
 7TB  H30  C17  C20  108.41  3.000
 7TB  H31  C17  C15  110.29  3.000
 7TB  H30  C17  C15  108.65  3.000
 7TB  C20  C17  C15  114.00  3.000
 7TB  O04  C18  O02  123.02  3.000
 7TB  O04  C18  C22  124.58  3.000
 7TB  O02  C18  C22  112.40  3.000
 7TB  H33  C19  H32  105.96  3.000
 7TB  H33  C19  C16  110.17  3.000
 7TB  H32  C19  C16  109.22  3.000
 7TB  H33  C19  C21  108.92  3.000
 7TB  H32  C19  C21  109.25  3.000
 7TB  C16  C19  C21  113.07  3.000
 7TB  H35  C23  H34  106.84  3.000
 7TB  H35  C23  O03  110.38  3.000
 7TB  H34  C23  O03  104.90  3.000
 7TB  H35  C23  C20  112.18  3.000
 7TB  H34  C23  C20  109.41  3.000
 7TB  O03  C23  C20  112.70  3.000
 7TB  H36  C25  C29  119.14  3.000
 7TB  H36  C25  C22  120.24  3.000
 7TB  C29  C25  C22  120.61  3.000
 7TB  O03  C27  C33  124.46  3.000
 7TB  C33  C27  C31  119.03  3.000
 7TB  O03  C27  C31  116.50  3.000
 7TB  H37  C29  C25  119.40  3.000
 7TB  H37  C29  C28  119.79  3.000
 7TB  C25  C29  C28  120.81  3.000
 7TB  H38  C30  C28  121.12  3.000
 7TB  H38  C30  C26  119.02  3.000
 7TB  C28  C30  C26  119.86  3.000
 7TB  C34  C31  C32  119.87  3.000
 7TB  C34  C31  C27  119.65  3.000
 7TB  C32  C31  C27  120.41  3.000
 7TB  O05  C32  N07  123.90  3.000
 7TB  N07  C32  C31  113.34  3.000
 7TB  O05  C32  C31  122.74  3.000
 7TB  H39  C33  C35  118.61  3.000
 7TB  H39  C33  C27  121.15  3.000
 7TB  C35  C33  C27  120.24  3.000
 7TB  H40  C34  C36  119.32  3.000
 7TB  H40  C34  C31  119.49  3.000
 7TB  C36  C34  C31  121.17  3.000
 7TB  H41  C35  C36  120.12  3.000
 7TB  H41  C35  C33  118.85  3.000
 7TB  C36  C35  C33  121.02  3.000
 7TB  H42  C36  C35  120.80  3.000
 7TB  H42  C36  C34  120.33  3.000
 7TB  C35  C36  C34  118.87  3.000
 7TB  C11  N06  C09  109.16  3.000
 7TB  C09  N06  C08  112.21  3.000
 7TB  C11  N06  C08  107.37  3.000
 7TB  C09  N06  C10  106.66  3.000
 7TB  C08  N06  C10  112.25  3.000
 7TB  C11  N06  C10  109.14  3.000
 7TB  H43  N07  C32  116.06  3.000
 7TB  H43  N07  C28  114.97  3.000
 7TB  C32  N07  C28  128.89  3.000
 7TB  C18  O02  C12  117.84  3.000
 7TB  C27  O03  C23  120.58  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
 7TB  CONST_01  C28  C30  C26  C22     0.00   0.0  0
 7TB  CONST_02  C28  C29  C25  C22     0.00   0.0  0
 7TB  CONST_03  C29  C28  C30  C26     0.00   0.0  0
 7TB  CONST_04  C29  C25  C22  C26     0.00   0.0  0
 7TB  CONST_05  C30  C26  C22  C25     0.00   0.0  0
 7TB  CONST_06  C30  C28  C29  C25     0.00   0.0  0
 7TB  CONST_07  C36  C34  C31  C27     0.00   0.0  0
 7TB  CONST_08  C36  C35  C33  C27     0.00   0.0  0
 7TB  CONST_09  C35  C33  C27  C31     0.00   0.0  0
 7TB  CONST_10  C35  C36  C34  C31     0.00   0.0  0
 7TB  CONST_11  C34  C31  C27  C33     0.00   0.0  0
 7TB  CONST_12  C34  C36  C35  C33     0.00   0.0  0
 7TB  CONST_13  N07  C28  C30  C26   180.00   0.0  0
 7TB  CONST_14  C30  C26  C22  C18   180.00   0.0  0
 7TB  CONST_15  C29  C25  C22  C18   180.00   0.0  0
 7TB  CONST_16  N07  C28  C29  C25   180.00   0.0  0
 7TB  CONST_17  C33  C27  C31  C32   180.00   0.0  0
 7TB  CONST_18  C36  C34  C31  C32   180.00   0.0  0
 7TB  CONST_19  O03  C27  C31  C34   180.00   0.0  0
 7TB  CONST_20  O03  C27  C33  C35   180.00   0.0  0
 7TB  CONST_21  H38  C30  C26  C22   180.00   0.0  0
 7TB  CONST_22  H37  C29  C25  C22   180.00   0.0  0
 7TB  CONST_23  H36  C25  C22  C26   180.00   0.0  0
 7TB  CONST_24  H15  C26  C30  C28   180.00   0.0  0
 7TB  CONST_25  H36  C25  C29  C28   180.00   0.0  0
 7TB  CONST_26  H15  C26  C22  C25   180.00   0.0  0
 7TB  CONST_27  H40  C34  C31  C27   180.00   0.0  0
 7TB  CONST_28  H41  C35  C33  C27   180.00   0.0  0
 7TB  CONST_29  H38  C30  C28  C29   180.00   0.0  0
 7TB  CONST_30  H37  C29  C28  C30   180.00   0.0  0
 7TB  CONST_31  H39  C33  C27  C31   180.00   0.0  0
 7TB  CONST_32  H42  C36  C34  C31   180.00   0.0  0
 7TB  CONST_33  H42  C36  C35  C33   180.00   0.0  0
 7TB  CONST_34  H41  C35  C36  C34   180.00   0.0  0
 7TB  CONST_35  H40  C34  C36  C35   180.00   0.0  0
 7TB  CONST_36  H39  C33  C35  C36   180.00   0.0  0
 7TB  CONST_37  C31  C32  N07  C28   180.00   0.0  0
 7TB  CONST_38  C32  N07  C28  C29   180.00   0.0  0
 7TB  CONST_39  C32  N07  C28  C30     0.00   0.0  0
 7TB  CONST_40  H43  N07  C28  C29     0.00   0.0  0
 7TB  CONST_41  H43  N07  C28  C30   180.00   0.0  0
 7TB  CONST_42  O05  C32  N07  C28     0.00   0.0  0
 7TB  CONST_43  H43  N07  C32  C31     0.00   0.0  0
 7TB  CONST_44  H43  N07  C32  O05   180.00   0.0  0
 7TB  Var_01    O02  C18  C22  C26    -2.95  30.0  2
 7TB  Var_02    O04  C18  C22  C26   177.10  30.0  2
 7TB  Var_03    C31  C27  O03  C23   178.57  30.0  2
 7TB  Var_04    C33  C27  O03  C23    -0.47  30.0  2
 7TB  Var_05    O02  C18  C22  C25   177.01  30.0  2
 7TB  Var_06    O04  C18  C22  C25    -2.93  30.0  2
 7TB  Var_07    O05  C32  C31  C27    50.08  30.0  2
 7TB  Var_08    N07  C32  C31  C27  -131.30  30.0  2
 7TB  Var_09    O05  C32  C31  C34  -126.85  30.0  2
 7TB  Var_10    N07  C32  C31  C34    51.78  30.0  2
 7TB  Var_11    C27  O03  C23  C20   -81.59  30.0  3
 7TB  Var_12    C12  O02  C18  C22  -179.77  30.0  1
 7TB  Var_13    H34  C23  O03  C27   159.46  30.0  1
 7TB  Var_14    H35  C23  O03  C27    44.70  30.0  1
 7TB  Var_15    C12  C08  N06  C10    60.38  30.0  3
 7TB  Var_16    C13  C09  N06  C10  -176.80  30.0  3
 7TB  Var_17    C11  N06  C09  C13    65.41  30.0  2
 7TB  Var_18    C08  N06  C09  C13   -53.49  30.0  2
 7TB  Var_19    C21  C19  C16  C15  -175.85  30.0  3
 7TB  Var_20    C23  C20  C17  C15   -68.81  30.0  3
 7TB  Var_21    C16  C15  C17  C20  -173.65  30.0  3
 7TB  Var_22    C16  C19  C21  C24  -179.95  30.0  3
 7TB  Var_23    C14  C10  N06  C08    51.11  30.0  2
 7TB  Var_24    C18  O02  C12  C08   177.23  30.0  3
 7TB  Var_25    C14  C10  N06  C09   174.40  30.0  2
 7TB  Var_26    C12  C08  N06  C09   -59.73  30.0  3
 7TB  Var_27    C14  C10  N06  C11   -67.80  30.0  2
 7TB  Var_28    C12  C08  N06  C11  -179.67  30.0  3
 7TB  Var_29    O04  C18  O02  C12     0.17  30.0  3
 7TB  Var_30    C19  C16  C15  C17   -65.20  30.0  1
 7TB  Var_31    O03  C23  C20  C17  -175.18  30.0  3
 7TB  Var_32    O02  C12  C08  N06  -178.90  30.0  3
 7TB  Var_33    H20  C11  N06  C10   179.75  30.0  3
 7TB  Var_34    H21  C11  N06  C10   -59.83  30.0  3
 7TB  Var_35    H22  C11  N06  C10    60.52  30.0  3
 7TB  Var_36    H16  C08  N06  C10  -176.85  30.0  3
 7TB  Var_37    H17  C08  N06  C10   -62.07  30.0  3
 7TB  Var_38    H18  C09  N06  C10   -53.37  30.0  3
 7TB  Var_39    H19  C09  N06  C10    60.51  30.0  3
 7TB  Var_40    H32  C19  C16  C15   -53.98  30.0  3
 7TB  Var_41    H33  C19  C16  C15    62.02  30.0  3
 7TB  Var_42    H8   C20  C17  C15    54.52  30.0  3
 7TB  Var_43    H9   C20  C17  C15   170.98  30.0  3
 7TB  Var_44    H6   C15  C17  C20    63.89  30.0  3
 7TB  Var_45    H7   C15  C17  C20   -51.99  30.0  3
 7TB  Var_46    H28  C16  C19  C21    61.24  30.0  2
 7TB  Var_47    H29  C16  C19  C21   -54.19  30.0  2
 7TB  Var_48    H32  C19  C21  C24    58.19  30.0  3
 7TB  Var_49    H33  C19  C21  C24   -57.12  30.0  3
 7TB  Var_50    H20  C11  N06  C08    57.85  30.0  3
 7TB  Var_51    H21  C11  N06  C08   178.26  30.0  3
 7TB  Var_52    H22  C11  N06  C08   -61.38  30.0  3
 7TB  Var_53    H1   C10  N06  C08   -72.32  30.0  2
 7TB  Var_54    H2   C10  N06  C08   173.83  30.0  2
 7TB  Var_55    H18  C09  N06  C08    69.93  30.0  3
 7TB  Var_56    H19  C09  N06  C08  -176.18  30.0  3
 7TB  Var_57    H20  C11  N06  C09   -64.03  30.0  3
 7TB  Var_58    H21  C11  N06  C09    56.38  30.0  3
 7TB  Var_59    H22  C11  N06  C09   176.74  30.0  3
 7TB  Var_60    H1   C10  N06  C09    50.96  30.0  2
 7TB  Var_61    H2   C10  N06  C09   -62.89  30.0  2
 7TB  Var_62    H16  C08  N06  C09    63.04  30.0  3
 7TB  Var_63    H17  C08  N06  C09   177.82  30.0  3
 7TB  Var_64    H1   C10  N06  C11   168.77  30.0  2
 7TB  Var_65    H2   C10  N06  C11    54.92  30.0  2
 7TB  Var_66    H16  C08  N06  C11   -56.91  30.0  3
 7TB  Var_67    H17  C08  N06  C11    57.87  30.0  3
 7TB  Var_68    H18  C09  N06  C11  -171.17  30.0  3
 7TB  Var_69    H19  C09  N06  C11   -57.28  30.0  3
 7TB  Var_70    H30  C17  C15  C16   -52.64  30.0  2
 7TB  Var_71    H31  C17  C15  C16    63.13  30.0  2
 7TB  Var_72    H10  C21  C19  C16    57.78  30.0  1
 7TB  Var_73    H11  C21  C19  C16   -57.79  30.0  1
 7TB  Var_74    H28  C16  C15  C17    57.76  30.0  1
 7TB  Var_75    H29  C16  C15  C17   173.14  30.0  1
 7TB  Var_76    H34  C23  C20  C17   -58.89  30.0  3
 7TB  Var_77    H35  C23  C20  C17    59.49  30.0  3
 7TB  Var_78    H23  C12  O02  C18    57.05  30.0  2
 7TB  Var_79    H24  C12  O02  C18   -62.60  30.0  2
 7TB  Var_80    H6   C15  C16  C19    58.22  30.0  3
 7TB  Var_81    H7   C15  C16  C19   173.44  30.0  3
 7TB  Var_82    H12  C24  C21  C19  -179.84  30.0  3
 7TB  Var_83    H13  C24  C21  C19   -59.65  30.0  3
 7TB  Var_84    H14  C24  C21  C19    60.02  30.0  3
 7TB  Var_85    H30  C17  C20  C23   170.04  30.0  1
 7TB  Var_86    H31  C17  C20  C23    55.01  30.0  1
 7TB  Var_87    H25  C14  C10  N06   176.42  30.0  3
 7TB  Var_88    H26  C14  C10  N06   -66.04  30.0  3
 7TB  Var_89    H27  C14  C10  N06    58.63  30.0  3
 7TB  Var_90    H23  C12  C08  N06   -59.87  30.0  3
 7TB  Var_91    H24  C12  C08  N06    62.18  30.0  3
 7TB  Var_92    H3   C13  C09  N06  -177.18  30.0  3
 7TB  Var_93    H4   C13  C09  N06   -59.40  30.0  3
 7TB  Var_94    H5   C13  C09  N06    65.34  30.0  3
 7TB  Var_95    H16  C08  C12  O02    59.97  30.0  2
 7TB  Var_96    H17  C08  C12  O02   -58.05  30.0  2
 7TB  Var_97    H8   C20  C23  O03    62.24  30.0  2
 7TB  Var_98    H9   C20  C23  O03   -54.36  30.0  2

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
 7TB  plan-1  C22  0.020
 7TB  plan-1  C26  0.020
 7TB  plan-1  C28  0.020
 7TB  plan-1  C18  0.020
 7TB  plan-1  C25  0.020
 7TB  plan-1  C29  0.020
 7TB  plan-1  C30  0.020
 7TB  plan-1  N07  0.020
 7TB  plan-1  H15  0.020
 7TB  plan-1  H36  0.020
 7TB  plan-1  H37  0.020
 7TB  plan-1  H38  0.020
 7TB  plan-2  C27  0.020
 7TB  plan-2  C31  0.020
 7TB  plan-2  C32  0.020
 7TB  plan-2  C33  0.020
 7TB  plan-2  C34  0.020
 7TB  plan-2  C35  0.020
 7TB  plan-2  C36  0.020
 7TB  plan-2  H39  0.020
 7TB  plan-2  H40  0.020
 7TB  plan-2  H41  0.020
 7TB  plan-2  H42  0.020
 7TB  plan-2  O03  0.020
 7TB  plan-3  C28  0.020
 7TB  plan-3  C31  0.020
 7TB  plan-3  C32  0.020
 7TB  plan-3  N07  0.020
 7TB  plan-3  O05  0.020
 7TB  plan-3  H43  0.020
 7TB  plan-4  C22  0.020
 7TB  plan-4  C18  0.020
 7TB  plan-4  O02  0.020
 7TB  plan-4  O04  0.020

