# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 22:12:01 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: 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
#   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  81  45  .  2021-08-03  2021-08-03  
;
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   4.3405  -2.1617   4.2477
 1T5  C2   C  CR16   0  -0.235   3.7001  -3.2755   3.7306
 1T5  C3   C  CR16   0  -0.242   4.4189  -1.0063   3.4777
 1T5  C4   C  CR16   0  -0.286  -5.1471   0.2774  -1.0911
 1T5  C5   C  CR16   0  -0.286  -6.4026  -0.3043  -1.1228
 1T5  C6   C  C1     0  -0.293   5.3913  -0.4113  -2.5811
 1T5  C7   C  CR16   0  -0.340   3.1420  -3.2396   2.4556
 1T5  C8   C  CR16   0  -0.289   3.8624  -0.9761   2.2101
 1T5  C9   C  C1     0  -0.349   4.0886   0.0392  -2.5785
 1T5  C10  C  CR16   0  -0.372  -1.6365  -0.3815  -0.6935
 1T5  C11  C  CR16   0  -0.433  -2.6525   1.7349  -0.2311
 1T5  C12  C  CR16   0  -0.310  -5.5765  -2.0820   0.2540
 1T5  C13  C  C1     0  -0.351   4.8875  -1.8322  -0.7313
 1T5  C14  C  CR16   0  -0.391  -0.2718   1.6005  -0.5829
 1T5  C15  C  CR6    0   0.051  -4.1026  -0.2846  -0.3564
 1T5  C16  C  CR6    0   0.142  -2.7749   0.3635  -0.4043
 1T5  C17  C  CR6    0  -0.034  -6.6298  -1.4959  -0.4399
 1T5  C18  C  C      0   0.001   5.8193  -1.3611  -1.6510
 1T5  C19  C  CR6    0  -0.075  -4.3269  -1.4799   0.3414
 1T5  C20  C  CR6    0   0.175   3.2134  -2.0917   1.6737
 1T5  C21  C  CR6    0   0.150  -0.3952   0.2271  -0.7689
 1T5  C22  C  C      0   0.118   3.5718  -1.3981  -0.7053
 1T5  C23  C  C      0   0.336   3.1540  -0.4453  -1.6507
 1T5  C24  C  CR6    0   0.416  -1.4089   2.3627  -0.3234
 1T5  C26  C  C      0   0.483  -7.9502  -2.1967  -0.4530
 1T5  C27  C  C      0   0.356  -3.2883  -2.1262   1.2541
 1T5  C28  C  C      0   0.542  -0.4403   4.6519  -0.4685
 1T5  C29  C  CH2    0  -0.419   1.3576  -1.0699   0.4000
 1T5  C30  C  CH1    0  -0.129   0.8177  -0.6480  -0.9627
 1T5  C31  C  CT     0  -0.200   2.5837  -1.9943   0.2866
 1T5  C32  C  CH3    0  -0.672   2.1373  -3.3644  -0.2416
 1T5  C33  C  CH3    0  -0.653  -0.0813   8.3817   0.4862
 1T5  C34  C  CH3    0  -0.657   0.7620   6.3882   1.7538
 1T5  C35  C  CH2    0  -0.567  -0.8217   6.0898  -0.1888
 1T5  C36  C  CH1    0  -0.235   0.3267   6.9156   0.3906
 1T5  N37  N  N      0  -0.649   7.8395  -2.2296  -0.5593
 1T5  N38  N  NH1    0  -0.712   1.8699   0.0356  -1.6740
 1T5  N39  N  NH2    0  -0.808   7.8711  -1.8327  -2.8147
 1T5  N40  N  NH2    0  -0.813  -9.0242  -1.4275  -0.6919
 1T5  N41  N  NH1    0  -0.751  -1.3877   3.7465  -0.1119
 1T5  O42  O  O      0  -0.483  -8.0300  -3.4025  -0.2581
 1T5  O43  O  O      0  -0.581  -2.6907  -1.3631   2.0302
 1T5  O44  O  O      0  -0.471   0.6204   4.3518  -0.9889
 1T5  O45  O  OC    -1  -0.596  -3.1746  -3.3624   1.1591
 1T5  H46  H  HCR6   0   0.253   4.7779  -2.1911   5.2373
 1T5  H47  H  HCR6   0   0.253   3.6342  -4.1839   4.3161
 1T5  H48  H  HCR6   0   0.252   4.9185  -0.1275   3.8651
 1T5  H49  H  HCR6   0   0.257  -4.9696   1.1757  -1.6694
 1T5  H50  H  HCR6   0   0.258  -7.1782   0.1629  -1.7164
 1T5  H51  H  H      0   0.255   6.0833   0.0012  -3.3046
 1T5  H52  H  HCR6   0   0.250   2.6561  -4.1312   2.0838
 1T5  H53  H  HCR6   0   0.247   3.9441  -0.0703   1.6208
 1T5  H54  H  H      0   0.258   3.7785   0.7844  -3.3019
 1T5  H55  H  HCR6   0   0.240  -1.7180  -1.4491  -0.8620
 1T5  H56  H  HCR6   0   0.264  -3.5339   2.3274  -0.0118
 1T5  H57  H  HCR6   0   0.253  -5.7439  -3.0185   0.7698
 1T5  H58  H  H      0   0.247   5.1860  -2.5875  -0.0121
 1T5  H59  H  HCR6   0   0.268   0.7034   2.0568  -0.6384
 1T5  H60  H  HCH2   0   0.254   1.6199  -0.1640   0.9529
 1T5  H61  H  HCH2   0   0.262   0.5696  -1.5739   0.9643
 1T5  H62  H  HCH1   0   0.251   0.4913  -1.5429  -1.5114
 1T5  H64  H  HCH3   0   0.236   1.3370  -3.7847   0.3702
 1T5  H63  H  HCH3   0   0.251   1.7589  -3.2815  -1.2598
 1T5  H65  H  HCH3   0   0.244   2.9640  -4.0756  -0.2623
 1T5  H68  H  HCH3   0   0.216  -0.9222   8.5134   1.1716
 1T5  H67  H  HCH3   0   0.230   0.7440   8.9908   0.8588
 1T5  H66  H  HCH3   0   0.227  -0.3769   8.7819  -0.4851
 1T5  H70  H  HCH3   0   0.231   1.5776   6.9893   2.1583
 1T5  H69  H  HCH3   0   0.217  -0.0639   6.4285   2.4675
 1T5  H71  H  HCH3   0   0.230   1.1117   5.3558   1.7048
 1T5  H73  H  HCH2   0   0.278  -1.1388   6.5243  -1.1431
 1T5  H72  H  HCH2   0   0.248  -1.6888   6.1432   0.4765
 1T5  H74  H  HCH1   0   0.229   1.1740   6.8431  -0.2970
 1T5  H75  H  H      0   0.324   7.2692  -2.0759   0.2642
 1T5  H76  H  HNH1   0   0.384   1.5916   0.4780  -2.5368
 1T5  H78  H  HNH2   0   0.388   7.3272  -1.9826  -3.6484
 1T5  H79  H  HNH2   0   0.412  -8.9757  -0.4238  -0.6958
 1T5  H80  H  HNH2   0   0.404  -9.9436  -1.8385  -0.6816
 1T5  H81  H  HNH1   0   0.413  -2.2415   4.1292   0.2641
 1T5  H77  H  HNH2   0   0.380   8.7718  -2.2847  -2.8290
 1T5  C25  C  C      0   0.322   7.2203  -1.8486  -1.6135

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    1.281  0.020  1.281
 1T5  N39  C25  single    1.366  0.020  1.366
 1T5  C25  C18  single    1.484  0.020  1.484
 1T5  C18  C6   aromatic  1.397  0.020  1.397
 1T5  C18  C13  aromatic  1.391  0.020  1.391
 1T5  C6   C9   aromatic  1.378  0.020  1.378
 1T5  C13  C22  aromatic  1.386  0.020  1.386
 1T5  C9   C23  aromatic  1.403  0.020  1.403
 1T5  C22  C23  aromatic  1.406  0.020  1.406
 1T5  C22  C31  single    1.522  0.020  1.522
 1T5  C3   C8   aromatic  1.385  0.020  1.385
 1T5  C3   C1   aromatic  1.391  0.020  1.391
 1T5  C8   C20  aromatic  1.398  0.020  1.398
 1T5  C32  C31  single    1.535  0.020  1.535
 1T5  C1   C2   aromatic  1.385  0.020  1.385
 1T5  C20  C7   aromatic  1.391  0.020  1.391
 1T5  C20  C31  single    1.526  0.020  1.526
 1T5  C7   C2   aromatic  1.392  0.020  1.392
 1T5  C23  N38  single    1.371  0.020  1.371
 1T5  C31  C29  single    1.540  0.020  1.540
 1T5  N38  C30  single    1.442  0.020  1.442
 1T5  C29  C30  single    1.525  0.020  1.525
 1T5  C30  C21  single    1.508  0.020  1.508
 1T5  O43  C27  deloc     1.242  0.020  1.242
 1T5  C21  C10  aromatic  1.385  0.020  1.385
 1T5  C21  C14  aromatic  1.391  0.020  1.391
 1T5  C10  C16  aromatic  1.391  0.020  1.391
 1T5  C14  C24  aromatic  1.393  0.020  1.393
 1T5  C27  O45  deloc     1.245  0.020  1.245
 1T5  C27  C19  single    1.526  0.020  1.526
 1T5  C16  C15  single    1.478  0.020  1.478
 1T5  C16  C11  aromatic  1.388  0.020  1.388
 1T5  C19  C15  aromatic  1.402  0.020  1.402
 1T5  C19  C12  aromatic  1.390  0.020  1.390
 1T5  C24  C11  aromatic  1.396  0.020  1.396
 1T5  C24  N41  single    1.400  0.020  1.400
 1T5  C15  C4   aromatic  1.395  0.020  1.395
 1T5  C12  C17  aromatic  1.391  0.020  1.391
 1T5  N41  C28  single    1.358  0.020  1.358
 1T5  C4   C5   aromatic  1.384  0.020  1.384
 1T5  C17  C5   aromatic  1.392  0.020  1.392
 1T5  C17  C26  single    1.495  0.020  1.495
 1T5  C35  C28  single    1.514  0.020  1.514
 1T5  C35  C36  single    1.529  0.020  1.529
 1T5  C28  O44  double    1.219  0.020  1.219
 1T5  N40  C26  single    1.342  0.020  1.342
 1T5  C26  O42  double    1.224  0.020  1.224
 1T5  C36  C33  single    1.525  0.020  1.525
 1T5  C36  C34  single    1.525  0.020  1.525
 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  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   120.40  3.000
 1T5  H46  C1   C2   120.42  3.000
 1T5  C3   C1   C2   119.18  3.000
 1T5  H47  C2   C7   119.50  3.000
 1T5  H47  C2   C1   120.07  3.000
 1T5  C7   C2   C1   120.43  3.000
 1T5  H48  C3   C8   119.69  3.000
 1T5  H48  C3   C1   120.15  3.000
 1T5  C8   C3   C1   120.15  3.000
 1T5  H49  C4   C15  119.51  3.000
 1T5  H49  C4   C5   119.02  3.000
 1T5  C15  C4   C5   121.46  3.000
 1T5  H50  C5   C17  121.43  3.000
 1T5  H50  C5   C4   118.75  3.000
 1T5  C17  C5   C4   119.78  3.000
 1T5  H51  C6   C18  120.55  3.000
 1T5  H51  C6   C9   118.73  3.000
 1T5  C18  C6   C9   120.71  3.000
 1T5  H52  C7   C20  120.69  3.000
 1T5  H52  C7   C2   118.28  3.000
 1T5  C20  C7   C2   121.04  3.000
 1T5  H53  C8   C20  119.57  3.000
 1T5  H53  C8   C3   119.05  3.000
 1T5  C20  C8   C3   121.37  3.000
 1T5  H54  C9   C23  119.22  3.000
 1T5  H54  C9   C6   119.60  3.000
 1T5  C23  C9   C6   121.19  3.000
 1T5  H55  C10  C21  119.47  3.000
 1T5  H55  C10  C16  119.89  3.000
 1T5  C21  C10  C16  120.65  3.000
 1T5  H56  C11  C24  119.45  3.000
 1T5  H56  C11  C16  119.57  3.000
 1T5  C24  C11  C16  120.98  3.000
 1T5  H57  C12  C19  118.95  3.000
 1T5  H57  C12  C17  119.03  3.000
 1T5  C19  C12  C17  121.99  3.000
 1T5  H58  C13  C22  117.83  3.000
 1T5  H58  C13  C18  119.32  3.000
 1T5  C22  C13  C18  122.83  3.000
 1T5  H59  C14  C24  121.08  3.000
 1T5  H59  C14  C21  119.41  3.000
 1T5  C24  C14  C21  119.50  3.000
 1T5  C19  C15  C16  122.25  3.000
 1T5  C19  C15  C4   119.06  3.000
 1T5  C16  C15  C4   118.60  3.000
 1T5  C15  C16  C11  120.56  3.000
 1T5  C11  C16  C10  118.88  3.000
 1T5  C15  C16  C10  120.47  3.000
 1T5  C26  C17  C12  118.41  3.000
 1T5  C26  C17  C5   122.76  3.000
 1T5  C12  C17  C5   118.81  3.000
 1T5  C25  C18  C13  120.29  3.000
 1T5  C13  C18  C6   117.73  3.000
 1T5  C25  C18  C6   121.98  3.000
 1T5  C27  C19  C15  123.35  3.000
 1T5  C15  C19  C12  118.81  3.000
 1T5  C27  C19  C12  117.77  3.000
 1T5  C31  C20  C8   119.30  3.000
 1T5  C31  C20  C7   122.85  3.000
 1T5  C8   C20  C7   117.83  3.000
 1T5  C30  C21  C14  121.24  3.000
 1T5  C14  C21  C10  120.40  3.000
 1T5  C30  C21  C10  118.23  3.000
 1T5  C31  C22  C23  120.73  3.000
 1T5  C31  C22  C13  120.40  3.000
 1T5  C23  C22  C13  118.81  3.000
 1T5  N38  C23  C22  121.82  3.000
 1T5  N38  C23  C9   119.43  3.000
 1T5  C22  C23  C9   118.74  3.000
 1T5  N41  C24  C14  123.82  3.000
 1T5  N41  C24  C11  116.61  3.000
 1T5  C14  C24  C11  119.56  3.000
 1T5  O42  C26  N40  122.73  3.000
 1T5  O42  C26  C17  121.19  3.000
 1T5  N40  C26  C17  116.08  3.000
 1T5  O45  C27  O43  127.87  3.000
 1T5  O45  C27  C19  115.91  3.000
 1T5  O43  C27  C19  116.17  3.000
 1T5  O44  C28  N41  123.71  3.000
 1T5  O44  C28  C35  122.14  3.000
 1T5  N41  C28  C35  114.14  3.000
 1T5  H61  C29  H60  107.11  3.000
 1T5  H61  C29  C31  109.60  3.000
 1T5  H60  C29  C31  110.10  3.000
 1T5  H61  C29  C30  109.50  3.000
 1T5  H60  C29  C30  107.91  3.000
 1T5  C31  C29  C30  112.46  3.000
 1T5  H62  C30  N38  110.87  3.000
 1T5  H62  C30  C29  109.02  3.000
 1T5  N38  C30  C29  108.27  3.000
 1T5  H62  C30  C21  107.32  3.000
 1T5  C29  C30  C21  109.29  3.000
 1T5  N38  C30  C21  112.02  3.000
 1T5  C32  C31  C29  109.25  3.000
 1T5  C29  C31  C22  109.26  3.000
 1T5  C32  C31  C22  108.32  3.000
 1T5  C29  C31  C20  107.45  3.000
 1T5  C32  C31  C20  112.07  3.000
 1T5  C22  C31  C20  110.46  3.000
 1T5  H65  C32  H63  107.17  3.000
 1T5  H65  C32  H64  108.38  3.000
 1T5  H63  C32  H64  107.36  3.000
 1T5  H65  C32  C31  111.61  3.000
 1T5  H63  C32  C31  110.78  3.000
 1T5  H64  C32  C31  111.36  3.000
 1T5  H66  C33  H67  107.70  3.000
 1T5  H66  C33  H68  107.79  3.000
 1T5  H67  C33  H68  107.49  3.000
 1T5  H66  C33  C36  111.67  3.000
 1T5  H67  C33  C36  110.84  3.000
 1T5  H68  C33  C36  111.17  3.000
 1T5  H71  C34  H69  107.85  3.000
 1T5  H71  C34  H70  107.36  3.000
 1T5  H69  C34  H70  107.62  3.000
 1T5  H71  C34  C36  112.24  3.000
 1T5  H69  C34  C36  110.82  3.000
 1T5  H70  C34  C36  110.75  3.000
 1T5  H72  C35  H73  106.32  3.000
 1T5  H72  C35  C36  109.79  3.000
 1T5  H73  C35  C36  109.47  3.000
 1T5  H72  C35  C28  111.00  3.000
 1T5  H73  C35  C28  106.79  3.000
 1T5  C36  C35  C28  113.20  3.000
 1T5  H74  C36  C35  107.94  3.000
 1T5  H74  C36  C34  108.54  3.000
 1T5  C35  C36  C34  111.50  3.000
 1T5  H74  C36  C33  108.09  3.000
 1T5  C34  C36  C33  110.66  3.000
 1T5  C35  C36  C33  110.01  3.000
 1T5  H75  N37  C25  110.59  3.000
 1T5  H76  N38  C30  115.37  3.000
 1T5  H76  N38  C23  115.25  3.000
 1T5  C30  N38  C23  120.57  3.000
 1T5  H77  N39  H78  113.85  3.000
 1T5  H77  N39  C25  115.65  3.000
 1T5  H78  N39  C25  117.97  3.000
 1T5  H80  N40  H79  116.85  3.000
 1T5  H80  N40  C26  119.65  3.000
 1T5  H79  N40  C26  122.30  3.000
 1T5  H81  N41  C28  115.82  3.000
 1T5  H81  N41  C24  114.75  3.000
 1T5  C28  N41  C24  129.03  3.000
 1T5  N39  C25  N37  119.80  3.000
 1T5  N39  C25  C18  115.07  3.000
 1T5  N37  C25  C18  125.10  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_62  H81  N41  C24  C11     0.00   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     0.00   0.0  0
 1T5  CONST_66  H80  N40  C26  C17   180.00   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  Var_01    C30  N38  C23  C9    165.40  30.0  1
 1T5  Var_02    N40  C26  C17  C5    -24.91  30.0  2
 1T5  Var_03    N37  C25  C18  C6    148.90  30.0  2
 1T5  Var_04    O43  C27  C19  C12  -132.13  30.0  3
 1T5  Var_05    C33  C36  C35  C28   173.19  30.0  3
 1T5  Var_06    N41  C28  C35  C36   138.03  30.0  3
 1T5  Var_07    H70  C34  C36  C33   -56.89  30.0  3
 1T5  Var_08    H68  C33  C36  C34   -60.73  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-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

