# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:19:13 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCN1CCCC1)c2cncc(c2)c3ccccc3N4CCN(CC4)CCc5c[nH]c6ccccc56
#
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
 6TL  6TL  5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide  ligand  80  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6TL
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
 6TL  C1   C  CR16  0  -0.270  -5.6526   3.9733  -2.4179
 6TL  C2   C  CR16  0  -0.285  -5.9127   5.2951  -2.0177
 6TL  C3   C  CR16  0  -0.306  -5.9893   5.6395  -0.6817
 6TL  N6   N  NR5   0  -0.429   7.7066   2.9178   0.4234
 6TL  C7   C  CR5   0   0.016  -5.4022   2.5240   1.0812
 6TL  C8   C  CR15  0  -0.091  -5.5869   3.4056   2.1081
 6TL  C9   C  CH2   0  -0.555  -5.0971   1.0659   1.1809
 6TL  C10  C  CH2   0  -0.257  -3.6373   0.7658   0.8363
 6TL  C11  C  CH2   0  -0.284  -1.8766  -0.8535   0.9692
 6TL  C12  C  CH2   0  -0.313  -1.5480  -2.3261   1.1045
 6TL  C13  C  CH2   0  -0.313  -3.5517  -2.8774  -0.0757
 6TL  C14  C  CH2   0  -0.286  -3.8672  -1.3983  -0.2068
 6TL  C15  C  CR6   0   0.304  -1.6095  -4.3510  -0.2315
 6TL  C16  C  CR16  0  -0.321  -2.3757  -5.4981  -0.0214
 6TL  C19  C  CR16  0  -0.308   0.2377  -5.7752  -0.8712
 6TL  C20  C  CR6   0   0.045  -0.2855  -4.4983  -0.6904
 6TL  C21  C  CR6   0  -0.052   0.5475  -3.3240  -1.0224
 6TL  C22  C  CR16  0  -0.190   1.8366  -3.1791  -0.5326
 6TL  C24  C  CR16  0  -0.086   2.0076  -1.1306  -1.7363
 6TL  C27  C  CH2   0  -0.238   5.7331  -0.3347   0.2993
 6TL  C30  C  CH2   0  -0.281   6.9575   3.8361   1.2637
 6TL  C31  C  CH2   0  -0.460   7.6755   5.1684   1.0583
 6TL  C32  C  CH2   0  -0.469   9.1317   4.7677   0.7409
 6TL  C33  C  CH2   0  -0.273   9.0994   3.2375   0.6882
 6TL  O    O  O     0  -0.488   4.6651  -2.8953  -0.1200
 6TL  N5   N  NH1   0  -0.653   4.4010  -0.6544  -0.1724
 6TL  C28  C  CH2   0  -0.496   6.0003   1.1535   0.1430
 6TL  C29  C  CH2   0  -0.253   7.3983   1.5204   0.6193
 6TL  C23  C  CR6   0  -0.122   2.5824  -2.0552  -0.8742
 6TL  N4   N  N     0  -0.399   0.7877  -1.2711  -2.2418
 6TL  C25  C  CR16  0  -0.044   0.0788  -2.3298  -1.8865
 6TL  C18  C  CR16  0  -0.262  -0.5310  -6.9089  -0.6477
 6TL  C17  C  CR16  0  -0.256  -1.8462  -6.7632  -0.2359
 6TL  N3   N  NT    0  -0.517  -2.1177  -3.0645  -0.0121
 6TL  N2   N  NT    0  -0.427  -3.3115  -0.6464   0.9023
 6TL  C5   C  CR56  0   0.028  -5.5329   3.2904  -0.1237
 6TL  C6   C  CR16  0  -0.372  -5.4614   2.9726  -1.4853
 6TL  N1   N  NR15  0  -0.687  -5.8223   4.6614   1.6189
 6TL  C4   C  CR56  0   0.354  -5.7982   4.6255   0.2564
 6TL  H1   H  HCR6  0   0.244  -5.6003   3.7414  -3.4740
 6TL  H2   H  HCR6  0   0.248  -6.0560   6.0586  -2.7714
 6TL  H3   H  HCR6  0   0.257  -6.1915   6.6585  -0.3764
 6TL  H5   H  HCR5  0   0.279  -5.5700   3.2274   3.1723
 6TL  H6   H  HCH2  0   0.241  -5.2995   0.7080   2.1930
 6TL  H7   H  HCH2  0   0.237  -5.7681   0.5133   0.5168
 6TL  H8   H  HCH2  0   0.196  -3.3901   1.1912  -0.1516
 6TL  H9   H  HCH2  0   0.234  -3.0073   1.2900   1.5595
 6TL  H10  H  HCH2  0   0.240  -1.4808  -0.3197   1.8365
 6TL  H11  H  HCH2  0   0.195  -1.3615  -0.4574   0.0759
 6TL  H12  H  HCH2  0   0.254  -0.4656  -2.4467   1.1261
 6TL  H13  H  HCH2  0   0.220  -1.9364  -2.7079   2.0616
 6TL  H14  H  HCH2  0   0.209  -4.0654  -3.2740   0.8142
 6TL  H15  H  HCH2  0   0.251  -3.9473  -3.4032  -0.9462
 6TL  H16  H  HCH2  0   0.195  -3.4852  -1.0294  -1.1752
 6TL  H17  H  HCH2  0   0.242  -4.9522  -1.2861  -0.2265
 6TL  H18  H  HCR6  0   0.266  -3.3953  -5.4090   0.3302
 6TL  H19  H  HCR6  0   0.255   1.2555  -5.8823  -1.2271
 6TL  H20  H  HCR6  0   0.270   2.2547  -3.9242   0.1333
 6TL  H21  H  HCR6  0   0.266   2.5584  -0.2539  -2.0607
 6TL  H22  H  HCH2  0   0.235   5.8503  -0.6316   1.3467
 6TL  H23  H  HCH2  0   0.240   6.4608  -0.9090  -0.2774
 6TL  H24  H  HCH2  0   0.234   5.9045   3.8772   0.9802
 6TL  H25  H  HCH2  0   0.188   7.0008   3.5359   2.3253
 6TL  H26  H  HCH2  0   0.232   7.2352   5.7110   0.2210
 6TL  H27  H  HCH2  0   0.233   7.5954   5.8098   1.9354
 6TL  H28  H  HCH2  0   0.235   9.4498   5.1878  -0.2134
 6TL  H29  H  HCH2  0   0.233   9.8335   5.1202   1.4962
 6TL  H30  H  HCH2  0   0.189   9.4316   2.8187   1.6533
 6TL  H31  H  HCH2  0   0.231   9.7478   2.8198  -0.0856
 6TL  H32  H  HNH1  0   0.406   3.7290   0.0954  -0.2031
 6TL  H33  H  HCH2  0   0.236   5.8919   1.4390  -0.9070
 6TL  H34  H  HCH2  0   0.239   5.2492   1.7136   0.7075
 6TL  H35  H  HCH2  0   0.230   8.1265   0.9318   0.0532
 6TL  H36  H  HCH2  0   0.188   7.5178   1.2261   1.6783
 6TL  H37  H  HCR6  0   0.267  -0.9138  -2.4108  -2.3118
 6TL  H38  H  HCR6  0   0.255  -0.1094  -7.8916  -0.8110
 6TL  H39  H  HCR6  0   0.257  -2.4638  -7.6355  -0.0644
 6TL  H41  H  HCR6  0   0.236  -5.2592   1.9568  -1.8049
 6TL  H42  H  HNR5  0   0.407  -6.0021   5.4745   2.1831
 6TL  C26  C  C     0   0.530   3.9742  -1.9122  -0.3515

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
 6TL  C31  C32  single    1.543  0.020  1.543
 6TL  C31  C30  single    1.527  0.020  1.527
 6TL  C32  C33  single    1.531  0.020  1.531
 6TL  C30  N6   single    1.453  0.020  1.453
 6TL  N6   C33  single    1.453  0.020  1.453
 6TL  N6   C29  single    1.444  0.020  1.444
 6TL  C29  C28  single    1.522  0.020  1.522
 6TL  C28  C27  single    1.520  0.020  1.520
 6TL  C27  N5   single    1.449  0.020  1.449
 6TL  N1   C8   aromatic  1.368  0.020  1.368
 6TL  N1   C4   aromatic  1.363  0.020  1.363
 6TL  C8   C7   aromatic  1.366  0.020  1.366
 6TL  N5   C26  single    1.340  0.020  1.340
 6TL  O    C26  double    1.224  0.020  1.224
 6TL  C26  C23  single    1.494  0.020  1.494
 6TL  C4   C3   aromatic  1.395  0.020  1.395
 6TL  C4   C5   aromatic  1.413  0.020  1.413
 6TL  C7   C9   single    1.493  0.020  1.493
 6TL  C7   C5   aromatic  1.434  0.020  1.434
 6TL  C9   C10  single    1.530  0.020  1.530
 6TL  C12  C11  single    1.515  0.020  1.515
 6TL  C12  N3   single    1.455  0.020  1.455
 6TL  C3   C2   aromatic  1.382  0.020  1.382
 6TL  C22  C23  aromatic  1.391  0.020  1.391
 6TL  C22  C21  aromatic  1.387  0.020  1.387
 6TL  C23  C24  aromatic  1.389  0.020  1.389
 6TL  C11  N2   single    1.451  0.020  1.451
 6TL  C5   C6   aromatic  1.400  0.020  1.400
 6TL  N2   C10  single    1.451  0.020  1.451
 6TL  N2   C14  single    1.451  0.020  1.451
 6TL  C21  C20  single    1.478  0.020  1.478
 6TL  C21  C25  aromatic  1.398  0.020  1.398
 6TL  C19  C20  aromatic  1.392  0.020  1.392
 6TL  C19  C18  aromatic  1.388  0.020  1.388
 6TL  C24  N4   aromatic  1.328  0.020  1.328
 6TL  C20  C15  aromatic  1.409  0.020  1.409
 6TL  C18  C17  aromatic  1.386  0.020  1.386
 6TL  N3   C15  single    1.400  0.020  1.400
 6TL  N3   C13  single    1.448  0.020  1.448
 6TL  C15  C16  aromatic  1.395  0.020  1.395
 6TL  C2   C1   aromatic  1.405  0.020  1.405
 6TL  C17  C16  aromatic  1.388  0.020  1.388
 6TL  C6   C1   aromatic  1.381  0.020  1.381
 6TL  C25  N4   aromatic  1.323  0.020  1.323
 6TL  C13  C14  single    1.518  0.020  1.518
 6TL  C1   H1   single    0.930  0.020  1.080
 6TL  C2   H2   single    0.930  0.020  1.080
 6TL  C3   H3   single    0.930  0.020  1.080
 6TL  C8   H5   single    0.930  0.020  1.080
 6TL  C9   H6   single    0.970  0.020  1.090
 6TL  C9   H7   single    0.970  0.020  1.090
 6TL  C10  H8   single    0.970  0.020  1.090
 6TL  C10  H9   single    0.970  0.020  1.090
 6TL  C11  H10  single    0.970  0.020  1.090
 6TL  C11  H11  single    0.970  0.020  1.090
 6TL  C12  H12  single    0.970  0.020  1.090
 6TL  C12  H13  single    0.970  0.020  1.090
 6TL  C13  H14  single    0.970  0.020  1.090
 6TL  C13  H15  single    0.970  0.020  1.090
 6TL  C14  H16  single    0.970  0.020  1.090
 6TL  C14  H17  single    0.970  0.020  1.090
 6TL  C16  H18  single    0.930  0.020  1.080
 6TL  C19  H19  single    0.930  0.020  1.080
 6TL  C22  H20  single    0.930  0.020  1.080
 6TL  C24  H21  single    0.930  0.020  1.080
 6TL  C27  H22  single    0.970  0.020  1.090
 6TL  C27  H23  single    0.970  0.020  1.090
 6TL  C30  H24  single    0.970  0.020  1.090
 6TL  C30  H25  single    0.970  0.020  1.090
 6TL  C31  H26  single    0.970  0.020  1.090
 6TL  C31  H27  single    0.970  0.020  1.090
 6TL  C32  H28  single    0.970  0.020  1.090
 6TL  C32  H29  single    0.970  0.020  1.090
 6TL  C33  H30  single    0.970  0.020  1.090
 6TL  C33  H31  single    0.970  0.020  1.090
 6TL  N5   H32  single    0.860  0.020  1.020
 6TL  C28  H33  single    0.970  0.020  1.090
 6TL  C28  H34  single    0.970  0.020  1.090
 6TL  C29  H35  single    0.970  0.020  1.090
 6TL  C29  H36  single    0.970  0.020  1.090
 6TL  C25  H37  single    0.930  0.020  1.080
 6TL  C18  H38  single    0.930  0.020  1.080
 6TL  C17  H39  single    0.930  0.020  1.080
 6TL  C6   H41  single    0.930  0.020  1.080
 6TL  N1   H42  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
 6TL  H1   C1   C6   119.79  3.000
 6TL  H1   C1   C2   119.23  3.000
 6TL  C6   C1   C2   120.98  3.000
 6TL  H2   C2   C3   119.35  3.000
 6TL  H2   C2   C1   119.32  3.000
 6TL  C3   C2   C1   121.33  3.000
 6TL  H3   C3   C4   121.34  3.000
 6TL  H3   C3   C2   121.17  3.000
 6TL  C4   C3   C2   117.49  3.000
 6TL  C29  N6   C33  113.12  3.000
 6TL  C29  N6   C30  115.03  3.000
 6TL  C33  N6   C30  104.47  3.000
 6TL  C5   C7   C9   126.63  3.000
 6TL  C5   C7   C8   105.93  3.000
 6TL  C9   C7   C8   127.43  3.000
 6TL  H5   C8   N1   120.46  3.000
 6TL  H5   C8   C7   129.25  3.000
 6TL  N1   C8   C7   110.30  3.000
 6TL  H7   C9   H6   106.46  3.000
 6TL  H7   C9   C10  110.46  3.000
 6TL  H6   C9   C10  108.74  3.000
 6TL  H7   C9   C7   109.12  3.000
 6TL  H6   C9   C7   110.12  3.000
 6TL  C10  C9   C7   111.81  3.000
 6TL  H9   C10  H8   106.16  3.000
 6TL  H9   C10  N2   107.90  3.000
 6TL  H8   C10  N2   111.44  3.000
 6TL  H9   C10  C9   107.87  3.000
 6TL  H8   C10  C9   109.86  3.000
 6TL  N2   C10  C9   113.27  3.000
 6TL  H11  C11  H10  107.33  3.000
 6TL  H11  C11  N2   111.88  3.000
 6TL  H10  C11  N2   108.96  3.000
 6TL  H11  C11  C12  108.64  3.000
 6TL  H10  C11  C12  108.99  3.000
 6TL  N2   C11  C12  110.94  3.000
 6TL  H13  C12  H12  107.15  3.000
 6TL  H13  C12  N3   110.67  3.000
 6TL  H12  C12  N3   110.37  3.000
 6TL  H13  C12  C11  109.76  3.000
 6TL  H12  C12  C11  108.96  3.000
 6TL  N3   C12  C11  109.87  3.000
 6TL  H15  C13  H14  107.58  3.000
 6TL  H15  C13  N3   109.38  3.000
 6TL  H14  C13  N3   112.34  3.000
 6TL  H15  C13  C14  108.98  3.000
 6TL  H14  C13  C14  108.88  3.000
 6TL  N3   C13  C14  109.61  3.000
 6TL  H17  C14  H16  107.09  3.000
 6TL  H17  C14  N2   109.97  3.000
 6TL  H16  C14  N2   111.39  3.000
 6TL  H17  C14  C13  107.97  3.000
 6TL  H16  C14  C13  109.23  3.000
 6TL  N2   C14  C13  111.06  3.000
 6TL  N3   C15  C20  119.21  3.000
 6TL  N3   C15  C16  122.16  3.000
 6TL  C20  C15  C16  118.62  3.000
 6TL  H18  C16  C17  118.99  3.000
 6TL  H18  C16  C15  119.91  3.000
 6TL  C17  C16  C15  121.10  3.000
 6TL  H19  C19  C18  119.49  3.000
 6TL  H19  C19  C20  119.11  3.000
 6TL  C18  C19  C20  121.36  3.000
 6TL  C21  C20  C19  119.21  3.000
 6TL  C19  C20  C15  119.44  3.000
 6TL  C21  C20  C15  121.32  3.000
 6TL  C25  C21  C22  117.11  3.000
 6TL  C25  C21  C20  121.00  3.000
 6TL  C22  C21  C20  121.86  3.000
 6TL  H20  C22  C23  119.97  3.000
 6TL  H20  C22  C21  120.27  3.000
 6TL  C23  C22  C21  119.74  3.000
 6TL  H21  C24  N4   115.98  3.000
 6TL  H21  C24  C23  120.89  3.000
 6TL  N4   C24  C23  123.10  3.000
 6TL  H23  C27  H22  106.93  3.000
 6TL  H23  C27  C28  110.09  3.000
 6TL  H22  C27  C28  110.19  3.000
 6TL  H23  C27  N5   108.95  3.000
 6TL  H22  C27  N5   110.48  3.000
 6TL  C28  C27  N5   110.14  3.000
 6TL  H25  C30  H24  107.33  3.000
 6TL  H25  C30  C31  110.37  3.000
 6TL  H24  C30  C31  112.70  3.000
 6TL  H25  C30  N6   111.35  3.000
 6TL  H24  C30  N6   111.79  3.000
 6TL  C31  C30  N6   103.37  3.000
 6TL  H27  C31  H26  107.18  3.000
 6TL  H27  C31  C32  112.82  3.000
 6TL  H26  C31  C32  110.62  3.000
 6TL  H27  C31  C30  111.76  3.000
 6TL  H26  C31  C30  110.33  3.000
 6TL  C32  C31  C30  104.17  3.000
 6TL  H29  C32  H28  107.11  3.000
 6TL  H29  C32  C33  111.14  3.000
 6TL  H28  C32  C33  111.17  3.000
 6TL  H29  C32  C31  112.41  3.000
 6TL  H28  C32  C31  110.82  3.000
 6TL  C33  C32  C31  104.28  3.000
 6TL  H31  C33  H30  107.20  3.000
 6TL  H31  C33  C32  113.19  3.000
 6TL  H30  C33  C32  110.05  3.000
 6TL  H31  C33  N6   110.84  3.000
 6TL  H30  C33  N6   111.38  3.000
 6TL  C32  C33  N6   104.25  3.000
 6TL  H32  N5   C26  118.82  3.000
 6TL  H32  N5   C27  117.32  3.000
 6TL  C26  N5   C27  122.92  3.000
 6TL  H34  C28  H33  107.09  3.000
 6TL  H34  C28  C29  110.23  3.000
 6TL  H33  C28  C29  109.19  3.000
 6TL  H34  C28  C27  109.12  3.000
 6TL  H33  C28  C27  109.69  3.000
 6TL  C29  C28  C27  111.43  3.000
 6TL  H36  C29  H35  106.29  3.000
 6TL  H36  C29  C28  109.57  3.000
 6TL  H35  C29  C28  108.65  3.000
 6TL  H36  C29  N6   111.37  3.000
 6TL  H35  C29  N6   107.95  3.000
 6TL  C28  C29  N6   112.76  3.000
 6TL  C26  C23  C24  122.63  3.000
 6TL  C24  C23  C22  117.92  3.000
 6TL  C26  C23  C22  119.40  3.000
 6TL  C25  N4   C24  118.35  3.000
 6TL  H37  C25  N4   116.47  3.000
 6TL  H37  C25  C21  119.79  3.000
 6TL  N4   C25  C21  123.74  3.000
 6TL  H38  C18  C17  120.68  3.000
 6TL  H38  C18  C19  120.13  3.000
 6TL  C17  C18  C19  119.18  3.000
 6TL  H39  C17  C18  120.26  3.000
 6TL  H39  C17  C16  119.49  3.000
 6TL  C18  C17  C16  120.25  3.000
 6TL  C15  N3   C13  118.12  3.000
 6TL  C13  N3   C12  110.85  3.000
 6TL  C15  N3   C12  116.38  3.000
 6TL  C14  N2   C11  109.88  3.000
 6TL  C14  N2   C10  112.57  3.000
 6TL  C11  N2   C10  111.29  3.000
 6TL  C4   C5   C6   119.05  3.000
 6TL  C6   C5   C7   133.73  3.000
 6TL  C4   C5   C7   107.22  3.000
 6TL  H41  C6   C5   120.60  3.000
 6TL  H41  C6   C1   120.38  3.000
 6TL  C5   C6   C1   119.02  3.000
 6TL  H42  N1   C4   125.81  3.000
 6TL  H42  N1   C8   124.90  3.000
 6TL  C4   N1   C8   109.28  3.000
 6TL  N1   C4   C5   107.28  3.000
 6TL  C5   C4   C3   122.12  3.000
 6TL  N1   C4   C3   130.60  3.000
 6TL  C23  C26  N5   115.69  3.000
 6TL  C23  C26  O    121.02  3.000
 6TL  N5   C26  O    123.29  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
 6TL  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6TL  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 6TL  CONST_03  C7   C5   C6   C1    180.00   0.0  0
 6TL  CONST_04  N1   C4   C3   C2    180.00   0.0  0
 6TL  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 6TL  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 6TL  CONST_07  C8   N1   C4   C3    180.00   0.0  0
 6TL  CONST_08  C7   C5   C4   C3    180.00   0.0  0
 6TL  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 6TL  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 6TL  CONST_11  C4   N1   C8   C7      0.00   0.0  0
 6TL  CONST_12  N1   C4   C5   C7      0.00   0.0  0
 6TL  CONST_13  C5   C4   N1   C8      0.00   0.0  0
 6TL  CONST_14  C4   C5   C7   C8      0.00   0.0  0
 6TL  CONST_15  C6   C5   C7   C8    180.00   0.0  0
 6TL  CONST_18  C18  C19  C20  C15     0.00   0.0  0
 6TL  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 6TL  CONST_20  C21  C20  C15  C16   180.00   0.0  0
 6TL  CONST_21  C19  C20  C15  C16     0.00   0.0  0
 6TL  CONST_22  C19  C18  C17  C16     0.00   0.0  0
 6TL  CONST_25  C23  C22  C21  C20   180.00   0.0  0
 6TL  CONST_26  N4   C25  C21  C20   180.00   0.0  0
 6TL  CONST_27  C17  C18  C19  C20     0.00   0.0  0
 6TL  CONST_28  C17  C16  C15  C20     0.00   0.0  0
 6TL  CONST_29  C24  C23  C22  C21     0.00   0.0  0
 6TL  CONST_30  C18  C19  C20  C21   180.00   0.0  0
 6TL  CONST_31  C24  N4   C25  C21     0.00   0.0  0
 6TL  CONST_32  N4   C24  C23  C22     0.00   0.0  0
 6TL  CONST_33  N4   C25  C21  C22     0.00   0.0  0
 6TL  CONST_34  C25  C21  C22  C23     0.00   0.0  0
 6TL  CONST_35  C25  N4   C24  C23     0.00   0.0  0
 6TL  CONST_36  N1   C8   C7   C5      0.00   0.0  0
 6TL  CONST_37  N1   C4   C5   C6    180.00   0.0  0
 6TL  CONST_38  N3   C15  C20  C19   180.00   0.0  0
 6TL  CONST_39  N3   C15  C20  C21     0.00   0.0  0
 6TL  CONST_40  N3   C15  C16  C17   180.00   0.0  0
 6TL  CONST_41  N1   C8   C7   C9    180.00   0.0  0
 6TL  CONST_42  C4   C5   C7   C9    180.00   0.0  0
 6TL  CONST_43  C6   C5   C7   C9      0.00   0.0  0
 6TL  CONST_44  C26  C23  C22  C21   180.00   0.0  0
 6TL  CONST_45  N4   C24  C23  C26   180.00   0.0  0
 6TL  CONST_46  H3   C3   C2   C1    180.00   0.0  0
 6TL  CONST_47  H41  C6   C1   C2    180.00   0.0  0
 6TL  CONST_48  H42  N1   C4   C3      0.00   0.0  0
 6TL  CONST_49  H1   C1   C2   C3    180.00   0.0  0
 6TL  CONST_50  H19  C19  C20  C15   180.00   0.0  0
 6TL  CONST_51  H39  C17  C16  C15   180.00   0.0  0
 6TL  CONST_52  H38  C18  C17  C16   180.00   0.0  0
 6TL  CONST_53  H20  C22  C21  C20     0.00   0.0  0
 6TL  CONST_54  H37  C25  C21  C20     0.00   0.0  0
 6TL  CONST_55  H18  C16  C15  C20   180.00   0.0  0
 6TL  CONST_56  H21  C24  C23  C22   180.00   0.0  0
 6TL  CONST_57  H5   C8   C7   C5    180.00   0.0  0
 6TL  CONST_58  H2   C2   C1   C6    180.00   0.0  0
 6TL  CONST_59  C23  C26  N5   C27   180.00   0.0  0
 6TL  CONST_60  H32  N5   C26  C23     0.00   0.0  0
 6TL  CONST_61  O    C26  N5   C27     0.00   0.0  0
 6TL  Var_01    C32  C31  C30  N6    -28.85  30.0  1
 6TL  Var_02    C31  C32  C33  N6     22.08  30.0  1
 6TL  Var_03    C15  N3   C12  C11   163.22  30.0  1
 6TL  Var_04    C13  C14  N2   C11    57.56  30.0  1
 6TL  Var_05    C14  N2   C11  C12   -57.34  30.0  1
 6TL  Var_06    C20  C15  N3   C12   -68.88  30.0  2
 6TL  Var_07    C14  C13  N3   C12    58.01  30.0  1
 6TL  Var_08    C33  C32  C31  C30     4.10  30.0  1
 6TL  Var_09    C32  C33  N6   C30   -41.57  30.0  1
 6TL  Var_10    C33  N6   C30  C31    44.18  30.0  1
 6TL  Var_11    N2   C11  C12  N3     57.53  30.0  1
 6TL  Var_12    N2   C14  C13  N3    -57.94  30.0  1
 6TL  Var_13    N2   C10  C9   C7   -179.07  30.0  3
 6TL  Var_14    C10  C9   C7   C8   -105.68  30.0  2
 6TL  Var_15    C11  N2   C10  C9   -162.81  30.0  2
 6TL  Var_16    N5   C26  C23  C22  -150.47  30.0  2
 6TL  Var_17    C28  C29  N6   C30    68.67  30.0  3
 6TL  Var_18    C27  C28  C29  N6    177.18  30.0  3
 6TL  Var_19    C28  C27  N5   C26   169.11  30.0  2
 6TL  Var_20    C29  C28  C27  N5   -179.51  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
 6TL  plan-1  C15  0.020
 6TL  plan-1  C16  0.020
 6TL  plan-1  C19  0.020
 6TL  plan-1  C20  0.020
 6TL  plan-1  C21  0.020
 6TL  plan-1  C18  0.020
 6TL  plan-1  C17  0.020
 6TL  plan-1  N3   0.020
 6TL  plan-1  H18  0.020
 6TL  plan-1  H19  0.020
 6TL  plan-1  H38  0.020
 6TL  plan-1  H39  0.020
 6TL  plan-2  C20  0.020
 6TL  plan-2  C21  0.020
 6TL  plan-2  C22  0.020
 6TL  plan-2  C24  0.020
 6TL  plan-2  C23  0.020
 6TL  plan-2  N4   0.020
 6TL  plan-2  C25  0.020
 6TL  plan-2  H20  0.020
 6TL  plan-2  H21  0.020
 6TL  plan-2  H37  0.020
 6TL  plan-2  C26  0.020
 6TL  plan-3  C1   0.020
 6TL  plan-3  C2   0.020
 6TL  plan-3  C3   0.020
 6TL  plan-3  C7   0.020
 6TL  plan-3  C8   0.020
 6TL  plan-3  C9   0.020
 6TL  plan-3  C5   0.020
 6TL  plan-3  C6   0.020
 6TL  plan-3  N1   0.020
 6TL  plan-3  C4   0.020
 6TL  plan-3  H1   0.020
 6TL  plan-3  H2   0.020
 6TL  plan-3  H3   0.020
 6TL  plan-3  H5   0.020
 6TL  plan-3  H41  0.020
 6TL  plan-3  H42  0.020
 6TL  plan-4  C27  0.020
 6TL  plan-4  O    0.020
 6TL  plan-4  N5   0.020
 6TL  plan-4  C23  0.020
 6TL  plan-4  H32  0.020
 6TL  plan-4  C26  0.020

