# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 00:18:08 2021
#   Inital geometry file: a 208 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[C@@H]3C[C@](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N
#
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
 1T5  1T5  '3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid'  ligand  82  45  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1T5
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
 1T5  C1   C  CR16  0  -0.275   2.9549  30.6926  19.7839
 1T5  C2   C  CR16  0  -0.241   1.9063  29.9560  20.3242
 1T5  C3   C  CR16  0  -0.235   4.2264  30.1435  19.7649
 1T5  C4   C  CR16  0  -0.282   0.4370  27.8796  28.3490
 1T5  C5   C  CR16  0  -0.247  -0.7781  28.3348  28.8259
 1T5  C6   C  CR16  0  -0.301   0.7468  23.8957  19.9244
 1T5  C7   C  CR16  0  -0.290   2.1353  28.6889  20.8340
 1T5  C8   C  CR16  0  -0.338   4.4509  28.8691  20.2782
 1T5  C9   C  CR16  0  -0.351   1.0626  23.9058  21.2647
 1T5  C10  C  CR16  0  -0.383   1.9758  26.0950  25.6852
 1T5  C11  C  CR16  0  -0.373   2.9447  26.2035  27.8956
 1T5  C12  C  CR16  0  -0.291  -1.8641  26.4476  27.8355
 1T5  C13  C  CR16  0  -0.343   2.2312  25.7325  19.5730
 1T5  C14  C  CR16  0  -0.439   4.3014  25.6158  25.9975
 1T5  C15  C  CR6   0   0.111   0.5325  26.6999  27.6125
 1T5  C16  C  CR6   0   0.106   1.8442  26.3126  27.0504
 1T5  C17  C  CR6   0  -0.033  -1.9448  27.6176  28.5782
 1T5  C18  C  CR6   0  -0.004   1.3282  24.8129  19.0468
 1T5  C19  C  CR6   0  -0.056  -0.6400  25.9725  27.3751
 1T5  C20  C  CR6   0   0.173   3.4115  28.1195  20.8188
 1T5  C21  C  CR6   0   0.168   3.2101  25.7422  25.1542
 1T5  C22  C  CR6   0   0.120   2.5716  25.7625  20.9172
 1T5  C23  C  CR6   0   0.344   1.9823  24.8301  21.7854
 1T5  C24  C  CR6   0   0.424   4.1850  25.8483  27.3695
 1T5  C26  C  C     0   0.492  -3.2405  28.1636  29.0920
 1T5  C27  C  C     0   0.451  -0.6672  24.6609  26.6676
 1T5  C28  C  C     0   0.525   5.5782  26.0277  29.4277
 1T5  C29  C  CH2   0  -0.420   3.4826  26.8837  22.9559
 1T5  C30  C  CH1   0  -0.133   3.3847  25.5396  23.6690
 1T5  C31  C  CT    0  -0.201   3.6222  26.7370  21.4285
 1T5  C32  C  CH3   0  -0.672   5.0049  26.1650  21.0900
 1T5  C33  C  CH3   0  -0.665   6.2670  23.1662  30.1358
 1T5  C34  C  CH3   0  -0.649   6.1873  24.6288  32.1814
 1T5  C35  C  CH2   0  -0.568   6.9353  25.6109  29.9436
 1T5  C36  C  CH1   0  -0.237   6.8809  24.3661  30.8496
 1T5  N37  N  N     0  -0.651   0.6755  23.7425  16.9372
 1T5  N38  N  NH1   0  -0.712   2.2595  24.8172  23.1268
 1T5  N39  N  NH2   0  -0.806   1.0866  25.9958  16.9652
 1T5  N40  N  NH2   0  -0.811  -4.2340  27.2792  29.2613
 1T5  N41  N  NH1   0  -0.746   5.3365  25.6644  28.1383
 1T5  O42  O  O     0  -0.477  -3.3619  29.3565  29.3315
 1T5  O43  O  O     0  -0.429  -1.5383  24.3422  25.8961
 1T5  O44  O  O     0  -0.465   4.7679  26.6196  30.1197
 1T5  O45  O  OH1   0  -0.576   0.3273  23.8672  27.0254
 1T5  H46  H  HCR6  0   0.253   2.7773  31.6815  19.3815
 1T5  H47  H  HCR6  0   0.253   0.9061  30.3697  20.3456
 1T5  H48  H  HCR6  0   0.253   5.0545  30.7024  19.3478
 1T5  H49  H  HCR6  0   0.269   1.3305  28.4643  28.5266
 1T5  H50  H  HCR6  0   0.273  -0.8180  29.2576  29.3889
 1T5  H51  H  HCR6  0   0.254   0.0210  23.1772  19.5635
 1T5  H52  H  HCR6  0   0.248   1.3026  28.1285  21.2429
 1T5  H53  H  HCR6  0   0.249   5.4565  28.4728  20.2452
 1T5  H54  H  HCR6  0   0.258   0.5911  23.1951  21.9334
 1T5  H55  H  HCR6  0   0.257   1.1201  26.2032  25.0292
 1T5  H56  H  HCR6  0   0.279   2.8175  26.3625  28.9542
 1T5  H57  H  HCR6  0   0.273  -2.7565  25.8797  27.6058
 1T5  H58  H  HCR6  0   0.250   2.7099  26.4449  18.9107
 1T5  H59  H  HCR6  0   0.267   5.2626  25.3252  25.5863
 1T5  H60  H  HCH2  0   0.263   4.3356  27.4412  23.3479
 1T5  H61  H  HCH2  0   0.256   2.5865  27.4637  23.1925
 1T5  H62  H  HCH1  0   0.254   4.3203  24.9839  23.5173
 1T5  H64  H  HCH3  0   0.237   5.8052  26.7617  21.5315
 1T5  H63  H  HCH3  0   0.251   5.1099  25.1480  21.4662
 1T5  H65  H  HCH3  0   0.245   5.1625  26.1232  20.0115
 1T5  H68  H  HCH3  0   0.235   6.3573  22.2681  30.7486
 1T5  H67  H  HCH3  0   0.220   5.2036  23.3140  29.9343
 1T5  H66  H  HCH3  0   0.229   6.7606  22.9660  29.1829
 1T5  H70  H  HCH3  0   0.225   6.2781  23.7571  32.8311
 1T5  H69  H  HCH3  0   0.225   6.6325  25.4780  32.7026
 1T5  H71  H  HCH3  0   0.222   5.1244  24.8351  32.0552
 1T5  H73  H  HCH2  0   0.259   7.6224  25.4144  29.1171
 1T5  H72  H  HCH2  0   0.271   7.3509  26.4479  30.5084
 1T5  H74  H  HCH1  0   0.239   7.9261  24.1252  31.0663
 1T5  H75  H  H     0   0.328   0.7624  22.9143  17.5146
 1T5  H76  H  HNH1  0   0.381   2.0093  23.9707  23.6138
 1T5  H78  H  HNH2  0   0.384   0.8716  26.8249  17.4940
 1T5  H79  H  HNH2  0   0.408  -5.1160  27.5923  29.6339
 1T5  H80  H  HNH2  0   0.415  -4.0889  26.2854  29.2221
 1T5  H81  H  HNH1  0   0.414   6.1041  25.2283  27.6510
 1T5  H82  H  HOH1  0   0.487   0.2757  23.0281  26.5427
 1T5  H77  H  HNH2  0   0.381   0.7426  26.0171  16.0182
 1T5  C25  C  C     0   0.324   0.9941  24.7894  17.6014

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
 1T5  N37  C25  double    1.280  0.020  1.280
 1T5  N39  C25  single    1.367  0.020  1.367
 1T5  C25  C18  single    1.484  0.020  1.484
 1T5  C18  C6   aromatic  1.396  0.020  1.396
 1T5  C18  C13  aromatic  1.392  0.020  1.392
 1T5  C6   C9   aromatic  1.377  0.020  1.377
 1T5  C13  C22  aromatic  1.387  0.020  1.387
 1T5  C9   C23  aromatic  1.404  0.020  1.404
 1T5  C22  C23  aromatic  1.404  0.020  1.404
 1T5  C22  C31  single    1.521  0.020  1.521
 1T5  C3   C8   aromatic  1.392  0.020  1.392
 1T5  C3   C1   aromatic  1.385  0.020  1.385
 1T5  C8   C20  aromatic  1.391  0.020  1.391
 1T5  C32  C31  single    1.534  0.020  1.534
 1T5  C1   C2   aromatic  1.391  0.020  1.391
 1T5  C20  C7   aromatic  1.398  0.020  1.398
 1T5  C20  C31  single    1.526  0.020  1.526
 1T5  C7   C2   aromatic  1.385  0.020  1.385
 1T5  C23  N38  single    1.370  0.020  1.370
 1T5  C31  C29  single    1.541  0.020  1.541
 1T5  N38  C30  single    1.443  0.020  1.443
 1T5  C29  C30  single    1.525  0.020  1.525
 1T5  C30  C21  single    1.509  0.020  1.509
 1T5  O43  C27  double    1.206  0.020  1.206
 1T5  C21  C10  aromatic  1.389  0.020  1.389
 1T5  C21  C14  aromatic  1.385  0.020  1.385
 1T5  C10  C16  aromatic  1.389  0.020  1.389
 1T5  C14  C24  aromatic  1.396  0.020  1.396
 1T5  C27  O45  single    1.322  0.020  1.322
 1T5  C27  C19  single    1.491  0.020  1.491
 1T5  C16  C15  single    1.479  0.020  1.479
 1T5  C16  C11  aromatic  1.392  0.020  1.392
 1T5  C19  C15  aromatic  1.400  0.020  1.400
 1T5  C19  C12  aromatic  1.391  0.020  1.391
 1T5  C24  C11  aromatic  1.393  0.020  1.393
 1T5  C24  N41  single    1.397  0.020  1.397
 1T5  C15  C4   aromatic  1.394  0.020  1.394
 1T5  C12  C17  aromatic  1.388  0.020  1.388
 1T5  N41  C28  single    1.361  0.020  1.361
 1T5  C4   C5   aromatic  1.382  0.020  1.382
 1T5  C17  C5   aromatic  1.392  0.020  1.392
 1T5  C17  C26  single    1.497  0.020  1.497
 1T5  C35  C28  single    1.511  0.020  1.511
 1T5  C35  C36  single    1.541  0.020  1.541
 1T5  C28  O44  double    1.219  0.020  1.219
 1T5  N40  C26  single    1.341  0.020  1.341
 1T5  C26  O42  double    1.223  0.020  1.223
 1T5  C36  C33  single    1.525  0.020  1.525
 1T5  C36  C34  single    1.524  0.020  1.524
 1T5  C1   H46  single    0.930  0.020  1.080
 1T5  C2   H47  single    0.930  0.020  1.080
 1T5  C3   H48  single    0.930  0.020  1.080
 1T5  C4   H49  single    0.930  0.020  1.080
 1T5  C5   H50  single    0.930  0.020  1.080
 1T5  C6   H51  single    0.930  0.020  1.080
 1T5  C7   H52  single    0.930  0.020  1.080
 1T5  C8   H53  single    0.930  0.020  1.080
 1T5  C9   H54  single    0.930  0.020  1.080
 1T5  C10  H55  single    0.930  0.020  1.080
 1T5  C11  H56  single    0.930  0.020  1.080
 1T5  C12  H57  single    0.930  0.020  1.080
 1T5  C13  H58  single    0.930  0.020  1.080
 1T5  C14  H59  single    0.930  0.020  1.080
 1T5  C29  H60  single    0.970  0.020  1.090
 1T5  C29  H61  single    0.970  0.020  1.090
 1T5  C30  H62  single    0.970  0.020  1.090
 1T5  C32  H64  single    0.970  0.020  1.090
 1T5  C32  H63  single    0.970  0.020  1.090
 1T5  C32  H65  single    0.970  0.020  1.090
 1T5  C33  H68  single    0.970  0.020  1.090
 1T5  C33  H67  single    0.970  0.020  1.090
 1T5  C33  H66  single    0.970  0.020  1.090
 1T5  C34  H70  single    0.970  0.020  1.090
 1T5  C34  H69  single    0.970  0.020  1.090
 1T5  C34  H71  single    0.970  0.020  1.090
 1T5  C35  H73  single    0.970  0.020  1.090
 1T5  C35  H72  single    0.970  0.020  1.090
 1T5  C36  H74  single    0.970  0.020  1.090
 1T5  N37  H75  single    0.890  0.020  1.040
 1T5  N38  H76  single    0.890  0.020  1.040
 1T5  N39  H78  single    0.890  0.020  1.040
 1T5  N40  H79  single    0.860  0.020  1.020
 1T5  N40  H80  single    0.860  0.020  1.020
 1T5  N41  H81  single    0.860  0.020  1.020
 1T5  O45  H82  single    0.850  0.020  0.980
 1T5  N39  H77  single    0.890  0.020  1.040

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
 1T5  H46  C1   C3   120.52  3.000
 1T5  H46  C1   C2   120.31  3.000
 1T5  C3   C1   C2   119.18  3.000
 1T5  H47  C2   C7   119.68  3.000
 1T5  H47  C2   C1   120.13  3.000
 1T5  C7   C2   C1   120.19  3.000
 1T5  H48  C3   C8   119.43  3.000
 1T5  H48  C3   C1   120.18  3.000
 1T5  C8   C3   C1   120.39  3.000
 1T5  H49  C4   C15  119.16  3.000
 1T5  H49  C4   C5   119.41  3.000
 1T5  C15  C4   C5   121.41  3.000
 1T5  H50  C5   C17  120.09  3.000
 1T5  H50  C5   C4   119.53  3.000
 1T5  C17  C5   C4   120.38  3.000
 1T5  H51  C6   C18  120.36  3.000
 1T5  H51  C6   C9   118.86  3.000
 1T5  C18  C6   C9   120.76  3.000
 1T5  H52  C7   C20  119.67  3.000
 1T5  H52  C7   C2   119.01  3.000
 1T5  C20  C7   C2   121.32  3.000
 1T5  H53  C8   C20  120.61  3.000
 1T5  H53  C8   C3   118.31  3.000
 1T5  C20  C8   C3   121.07  3.000
 1T5  H54  C9   C23  119.20  3.000
 1T5  H54  C9   C6   119.74  3.000
 1T5  C23  C9   C6   121.06  3.000
 1T5  H55  C10  C21  119.71  3.000
 1T5  H55  C10  C16  120.31  3.000
 1T5  C21  C10  C16  119.98  3.000
 1T5  H56  C11  C24  120.89  3.000
 1T5  H56  C11  C16  119.44  3.000
 1T5  C24  C11  C16  119.64  3.000
 1T5  H57  C12  C19  118.42  3.000
 1T5  H57  C12  C17  120.52  3.000
 1T5  C19  C12  C17  121.06  3.000
 1T5  H58  C13  C22  118.00  3.000
 1T5  H58  C13  C18  119.31  3.000
 1T5  C22  C13  C18  122.67  3.000
 1T5  H59  C14  C24  119.39  3.000
 1T5  H59  C14  C21  119.45  3.000
 1T5  C24  C14  C21  121.16  3.000
 1T5  C19  C15  C16  122.84  3.000
 1T5  C19  C15  C4   118.15  3.000
 1T5  C16  C15  C4   118.90  3.000
 1T5  C15  C16  C11  119.41  3.000
 1T5  C11  C16  C10  120.65  3.000
 1T5  C15  C16  C10  119.93  3.000
 1T5  C26  C17  C12  122.78  3.000
 1T5  C26  C17  C5   118.46  3.000
 1T5  C12  C17  C5   118.74  3.000
 1T5  C25  C18  C13  121.65  3.000
 1T5  C13  C18  C6   117.81  3.000
 1T5  C25  C18  C6   120.54  3.000
 1T5  C27  C19  C15  123.57  3.000
 1T5  C15  C19  C12  120.22  3.000
 1T5  C27  C19  C12  116.20  3.000
 1T5  C31  C20  C8   122.72  3.000
 1T5  C31  C20  C7   119.40  3.000
 1T5  C8   C20  C7   117.84  3.000
 1T5  C30  C21  C14  119.73  3.000
 1T5  C14  C21  C10  119.38  3.000
 1T5  C30  C21  C10  120.87  3.000
 1T5  C31  C22  C23  120.49  3.000
 1T5  C31  C22  C13  120.60  3.000
 1T5  C23  C22  C13  118.82  3.000
 1T5  N38  C23  C22  121.80  3.000
 1T5  N38  C23  C9   119.31  3.000
 1T5  C22  C23  C9   118.87  3.000
 1T5  N41  C24  C14  116.75  3.000
 1T5  N41  C24  C11  124.03  3.000
 1T5  C14  C24  C11  119.19  3.000
 1T5  O42  C26  N40  123.04  3.000
 1T5  O42  C26  C17  120.60  3.000
 1T5  N40  C26  C17  116.37  3.000
 1T5  O45  C27  O43  123.90  3.000
 1T5  O45  C27  C19  112.72  3.000
 1T5  O43  C27  C19  123.31  3.000
 1T5  O44  C28  N41  123.32  3.000
 1T5  O44  C28  C35  122.50  3.000
 1T5  N41  C28  C35  114.17  3.000
 1T5  H61  C29  H60  106.96  3.000
 1T5  H61  C29  C31  109.84  3.000
 1T5  H60  C29  C31  109.50  3.000
 1T5  H61  C29  C30  108.29  3.000
 1T5  H60  C29  C30  109.41  3.000
 1T5  C31  C29  C30  112.68  3.000
 1T5  H62  C30  N38  111.04  3.000
 1T5  H62  C30  C29  109.06  3.000
 1T5  N38  C30  C29  108.40  3.000
 1T5  H62  C30  C21  107.60  3.000
 1T5  C29  C30  C21  110.45  3.000
 1T5  N38  C30  C21  110.29  3.000
 1T5  C32  C31  C29  109.63  3.000
 1T5  C29  C31  C22  109.37  3.000
 1T5  C32  C31  C22  108.02  3.000
 1T5  C29  C31  C20  107.30  3.000
 1T5  C32  C31  C20  111.97  3.000
 1T5  C22  C31  C20  110.53  3.000
 1T5  H65  C32  H63  106.97  3.000
 1T5  H65  C32  H64  108.35  3.000
 1T5  H63  C32  H64  107.45  3.000
 1T5  H65  C32  C31  111.27  3.000
 1T5  H63  C32  C31  111.02  3.000
 1T5  H64  C32  C31  111.58  3.000
 1T5  H66  C33  H67  107.70  3.000
 1T5  H66  C33  H68  107.57  3.000
 1T5  H67  C33  H68  107.19  3.000
 1T5  H66  C33  C36  111.77  3.000
 1T5  H67  C33  C36  111.82  3.000
 1T5  H68  C33  C36  110.58  3.000
 1T5  H71  C34  H69  107.80  3.000
 1T5  H71  C34  H70  107.54  3.000
 1T5  H69  C34  H70  107.66  3.000
 1T5  H71  C34  C36  112.03  3.000
 1T5  H69  C34  C36  111.45  3.000
 1T5  H70  C34  C36  110.17  3.000
 1T5  H72  C35  H73  106.85  3.000
 1T5  H72  C35  C36  109.19  3.000
 1T5  H73  C35  C36  108.77  3.000
 1T5  H72  C35  C28  107.89  3.000
 1T5  H73  C35  C28  110.87  3.000
 1T5  C36  C35  C28  113.08  3.000
 1T5  H74  C36  C35  105.11  3.000
 1T5  H74  C36  C34  107.43  3.000
 1T5  C35  C36  C34  112.99  3.000
 1T5  H74  C36  C33  107.70  3.000
 1T5  C34  C36  C33  111.18  3.000
 1T5  C35  C36  C33  112.01  3.000
 1T5  H75  N37  C25  110.57  3.000
 1T5  H76  N38  C30  115.61  3.000
 1T5  H76  N38  C23  115.52  3.000
 1T5  C30  N38  C23  121.40  3.000
 1T5  H77  N39  H78  113.79  3.000
 1T5  H77  N39  C25  115.65  3.000
 1T5  H78  N39  C25  117.90  3.000
 1T5  H80  N40  H79  116.62  3.000
 1T5  H80  N40  C26  122.70  3.000
 1T5  H79  N40  C26  119.37  3.000
 1T5  H81  N41  C28  115.98  3.000
 1T5  H81  N41  C24  114.74  3.000
 1T5  C28  N41  C24  129.24  3.000
 1T5  H82  O45  C27  110.18  3.000
 1T5  N39  C25  N37  119.81  3.000
 1T5  N39  C25  C18  115.10  3.000
 1T5  N37  C25  C18  125.06  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
 1T5  CONST_01  C20  C8   C3   C1      0.00   0.0  0
 1T5  CONST_02  C20  C7   C2   C1      0.00   0.0  0
 1T5  CONST_03  C8   C3   C1   C2      0.00   0.0  0
 1T5  CONST_04  C8   C20  C7   C2      0.00   0.0  0
 1T5  CONST_05  C7   C20  C8   C3      0.00   0.0  0
 1T5  CONST_06  C7   C2   C1   C3      0.00   0.0  0
 1T5  CONST_09  C12  C19  C15  C4      0.00   0.0  0
 1T5  CONST_10  C12  C17  C5   C4      0.00   0.0  0
 1T5  CONST_11  C16  C15  C4   C5    180.00   0.0  0
 1T5  CONST_12  C19  C15  C4   C5      0.00   0.0  0
 1T5  CONST_13  C19  C12  C17  C5      0.00   0.0  0
 1T5  CONST_14  C22  C13  C18  C6      0.00   0.0  0
 1T5  CONST_15  C22  C23  C9   C6      0.00   0.0  0
 1T5  CONST_16  C13  C18  C6   C9      0.00   0.0  0
 1T5  CONST_17  C13  C22  C23  C9      0.00   0.0  0
 1T5  CONST_18  C24  C14  C21  C10     0.00   0.0  0
 1T5  CONST_20  C24  C11  C16  C10     0.00   0.0  0
 1T5  CONST_21  C21  C10  C16  C11     0.00   0.0  0
 1T5  CONST_23  C21  C14  C24  C11     0.00   0.0  0
 1T5  CONST_24  C16  C15  C19  C12   180.00   0.0  0
 1T5  CONST_25  C16  C10  C21  C14     0.00   0.0  0
 1T5  CONST_26  C16  C11  C24  C14     0.00   0.0  0
 1T5  CONST_27  C21  C10  C16  C15   180.00   0.0  0
 1T5  CONST_28  C24  C11  C16  C15   180.00   0.0  0
 1T5  CONST_29  C17  C12  C19  C15     0.00   0.0  0
 1T5  CONST_30  C17  C5   C4   C15     0.00   0.0  0
 1T5  CONST_31  C23  C9   C6   C18     0.00   0.0  0
 1T5  CONST_32  C23  C22  C13  C18     0.00   0.0  0
 1T5  CONST_33  C31  C20  C7   C2    180.00   0.0  0
 1T5  CONST_34  C31  C20  C8   C3    180.00   0.0  0
 1T5  CONST_35  C30  C21  C10  C16   180.00   0.0  0
 1T5  CONST_36  C30  C21  C14  C24   180.00   0.0  0
 1T5  CONST_37  C27  C19  C15  C4    180.00   0.0  0
 1T5  CONST_38  C26  C17  C5   C4    180.00   0.0  0
 1T5  CONST_39  C25  C18  C6   C9    180.00   0.0  0
 1T5  CONST_40  C27  C19  C15  C16     0.00   0.0  0
 1T5  CONST_41  N41  C24  C11  C16   180.00   0.0  0
 1T5  CONST_42  C27  C19  C12  C17   180.00   0.0  0
 1T5  CONST_43  C26  C17  C12  C19   180.00   0.0  0
 1T5  CONST_44  N41  C24  C14  C21   180.00   0.0  0
 1T5  CONST_45  C25  C18  C13  C22   180.00   0.0  0
 1T5  CONST_46  H53  C8   C3   C1    180.00   0.0  0
 1T5  CONST_47  H52  C7   C2   C1    180.00   0.0  0
 1T5  CONST_48  H48  C3   C1   C2    180.00   0.0  0
 1T5  CONST_49  H47  C2   C1   C3    180.00   0.0  0
 1T5  CONST_50  H57  C12  C17  C5    180.00   0.0  0
 1T5  CONST_51  H58  C13  C18  C6    180.00   0.0  0
 1T5  CONST_52  H46  C1   C2   C7    180.00   0.0  0
 1T5  CONST_53  H59  C14  C21  C10   180.00   0.0  0
 1T5  CONST_54  H56  C11  C16  C10   180.00   0.0  0
 1T5  CONST_55  H55  C10  C16  C11   180.00   0.0  0
 1T5  CONST_56  H50  C5   C17  C12   180.00   0.0  0
 1T5  CONST_57  H51  C6   C18  C13   180.00   0.0  0
 1T5  CONST_58  H49  C4   C15  C16     0.00   0.0  0
 1T5  CONST_59  H54  C9   C6   C18   180.00   0.0  0
 1T5  CONST_60  C28  N41  C24  C11     0.00   0.0  0
 1T5  CONST_61  C28  N41  C24  C14   180.00   0.0  0
 1T5  CONST_62  H81  N41  C24  C11   180.00   0.0  0
 1T5  CONST_63  C35  C28  N41  C24   180.00   0.0  0
 1T5  CONST_64  O44  C28  N41  C24     0.00   0.0  0
 1T5  CONST_65  H79  N40  C26  C17   180.00   0.0  0
 1T5  CONST_66  H80  N40  C26  C17     0.00   0.0  0
 1T5  CONST_67  H75  N37  C25  C18     0.00   0.0  0
 1T5  CONST_69  H77  N39  C25  C18   180.00   0.0  0
 1T5  CONST_70  H82  O45  C27  C19   180.00   0.0  0
 1T5  Var_01    C30  N38  C23  C9    166.83  30.0  1
 1T5  Var_02    N40  C26  C17  C5   -157.35  30.0  2
 1T5  Var_03    N37  C25  C18  C6    -30.62  30.0  1
 1T5  Var_04    O43  C27  C19  C12    39.83  30.0  2
 1T5  Var_05    C33  C36  C35  C28    58.05  30.0  3
 1T5  Var_06    N41  C28  C35  C36  -102.01  30.0  3
 1T5  Var_07    H70  C34  C36  C33    59.75  30.0  3
 1T5  Var_08    H68  C33  C36  C34   -59.87  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
 1T5  chir_01  C30  N38  C29  C21  negativ
 1T5  chir_02  C31  C22  C20  C29  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
 1T5  plan-1  C1   0.020
 1T5  plan-1  C2   0.020
 1T5  plan-1  C3   0.020
 1T5  plan-1  C7   0.020
 1T5  plan-1  C8   0.020
 1T5  plan-1  C20  0.020
 1T5  plan-1  C31  0.020
 1T5  plan-1  H46  0.020
 1T5  plan-1  H47  0.020
 1T5  plan-1  H48  0.020
 1T5  plan-1  H52  0.020
 1T5  plan-1  H53  0.020
 1T5  plan-2  C18  0.020
 1T5  plan-2  N37  0.020
 1T5  plan-2  N39  0.020
 1T5  plan-2  H75  0.020
 1T5  plan-2  H78  0.020
 1T5  plan-2  H77  0.020
 1T5  plan-2  C25  0.020
 1T5  plan-3  C19  0.020
 1T5  plan-3  C27  0.020
 1T5  plan-3  O43  0.020
 1T5  plan-3  O45  0.020
 1T5  plan-3  H82  0.020
 1T5  plan-4  C4   0.020
 1T5  plan-4  C5   0.020
 1T5  plan-4  C12  0.020
 1T5  plan-4  C15  0.020
 1T5  plan-4  C16  0.020
 1T5  plan-4  C17  0.020
 1T5  plan-4  C19  0.020
 1T5  plan-4  C26  0.020
 1T5  plan-4  C27  0.020
 1T5  plan-4  H49  0.020
 1T5  plan-4  H50  0.020
 1T5  plan-4  H57  0.020
 1T5  plan-5  C6   0.020
 1T5  plan-5  C9   0.020
 1T5  plan-5  C13  0.020
 1T5  plan-5  C18  0.020
 1T5  plan-5  C22  0.020
 1T5  plan-5  C23  0.020
 1T5  plan-5  C31  0.020
 1T5  plan-5  N38  0.020
 1T5  plan-5  H51  0.020
 1T5  plan-5  H54  0.020
 1T5  plan-5  H58  0.020
 1T5  plan-5  C25  0.020
 1T5  plan-6  C10  0.020
 1T5  plan-6  C11  0.020
 1T5  plan-6  C14  0.020
 1T5  plan-6  C15  0.020
 1T5  plan-6  C16  0.020
 1T5  plan-6  C21  0.020
 1T5  plan-6  C24  0.020
 1T5  plan-6  C30  0.020
 1T5  plan-6  N41  0.020
 1T5  plan-6  H55  0.020
 1T5  plan-6  H56  0.020
 1T5  plan-6  H59  0.020
 1T5  plan-7  C17  0.020
 1T5  plan-7  C26  0.020
 1T5  plan-7  N40  0.020
 1T5  plan-7  O42  0.020
 1T5  plan-7  H79  0.020
 1T5  plan-7  H80  0.020
 1T5  plan-8  C24  0.020
 1T5  plan-8  C28  0.020
 1T5  plan-8  C35  0.020
 1T5  plan-8  N41  0.020
 1T5  plan-8  O44  0.020
 1T5  plan-8  H81  0.020

