# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:51:58 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2
#
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
 NTX  NTX  N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide  ligand  72  38  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NTX
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
 NTX  N1   N  NH1   0  -0.666  -3.5981   1.7761   0.2407
 NTX  N3   N  NH2   0  -0.822   8.6865   3.9071  -1.0916
 NTX  C4   C  CR6   0   0.454   1.1438   1.1796   0.3162
 NTX  C5   C  CR16  0  -0.416   0.0102   1.9599   0.1148
 NTX  C6   C  CR6   0   0.003  -1.2333   1.3506   0.0223
 NTX  C7   C  C     0   0.541  -2.4213   2.2392  -0.2030
 NTX  C8   C  CH1   0  -0.037  -4.8534   2.4840   0.0697
 NTX  C10  C  CR16  0  -0.288   4.7617   2.8954   1.8930
 NTX  C13  C  CR16  0  -0.228  -0.5712  -6.2749   1.9382
 NTX  C15  C  CR6   0   0.066  -0.6448  -6.3836  -0.4707
 NTX  C17  C  CR6   0   0.121   0.1797  -4.3943   0.6351
 NTX  C20  C  CR6   0   0.066   6.5397   3.2225  -0.2298
 NTX  C21  C  CR16  0  -0.301   6.6666   3.9949   0.9210
 NTX  C22  C  CR16  0  -0.229   5.7780   3.8320   1.9764
 NTX  C24  C  CH2   0  -0.433  -6.7790   2.9891  -1.4740
 NTX  C26  C  CH2   0  -0.445  -7.1672   2.7835   0.9903
 NTX  C28  C  C     0   0.337   7.4631   3.3806  -1.3885
 NTX  O1   O  O     0  -0.493  -2.2931   3.3295  -0.7456
 NTX  C23  C  CH2   0  -0.435  -5.4518   2.2561  -1.3182
 NTX  C25  C  CH1   0  -0.076  -7.7802   2.5824  -0.3979
 NTX  N4   N  NH2   0  -0.793  -9.0374   3.2894  -0.5998
 NTX  C27  C  CH2   0  -0.462  -5.8376   2.0555   1.1520
 NTX  C9   C  CH2   0  -0.276   3.5067   1.1182   0.6497
 NTX  C18  C  CR6   0   0.123   4.6204   2.1163   0.7461
 NTX  N2   N  N     0  -0.651   7.0381   3.0697  -2.5526
 NTX  C19  C  CR16  0  -0.330   5.5039   2.2925  -0.3074
 NTX  C3   C  CR16  0  -0.542   1.0418  -0.2078   0.4096
 NTX  C2   C  CR6   0   0.455  -0.2120  -0.8069   0.3013
 NTX  C1   C  CR16  0  -0.439  -1.3522  -0.0311   0.1068
 NTX  O3   O  O2    0  -0.469  -0.4105  -2.1361   0.3687
 NTX  C11  C  CH2   0  -0.277   0.7085  -2.9946   0.5573
 NTX  C16  C  CR16  0  -0.318  -0.1262  -5.0929  -0.5253
 NTX  N5   N  NH2   0  -0.823  -1.0045  -8.4573  -1.6501
 NTX  N6   N  N     0  -0.651  -1.2065  -6.4023  -2.7850
 NTX  C14  C  CR16  0  -0.300  -0.8701  -6.9683   0.7745
 NTX  C12  C  CR16  0  -0.298  -0.0480  -4.9927   1.8704
 NTX  H1   H  HNH1  0   0.406  -3.6266   0.8918   0.7230
 NTX  H2   H  HNH2  0   0.395   9.0682   3.7523  -0.1731
 NTX  H3   H  HNH2  0   0.392   9.3804   3.9082  -1.8219
 NTX  H4   H  HCR6  0   0.261   0.1054   3.0347   0.0377
 NTX  H5   H  HCH1  0   0.237  -4.6535   3.5532   0.1910
 NTX  H6   H  HCR6  0   0.259   4.0792   2.7628   2.7239
 NTX  H7   H  HCR6  0   0.264  -0.7531  -6.7355   2.9000
 NTX  H8   H  HCR6  0   0.262   7.4435   4.7441   1.0010
 NTX  H9   H  HCR6  0   0.263   5.8830   4.4403   2.8649
 NTX  H10  H  HCH2  0   0.212  -6.6083   4.0711  -1.4133
 NTX  H11  H  HCH2  0   0.234  -7.1997   2.7927  -2.4629
 NTX  H12  H  HCH2  0   0.212  -7.0166   3.8575   1.1543
 NTX  H13  H  HCH2  0   0.233  -7.8709   2.4456   1.7561
 NTX  H14  H  HCH2  0   0.240  -4.7460   2.5853  -2.0833
 NTX  H15  H  HCH2  0   0.216  -5.6038   1.1811  -1.4641
 NTX  H16  H  HCH1  0   0.212  -7.9865   1.5120  -0.5240
 NTX  H17  H  HNH2  0   0.341  -9.7002   3.0072   0.1132
 NTX  H18  H  HNH2  0   0.332  -8.8862   4.2809  -0.4467
 NTX  H20  H  HCH2  0   0.223  -6.0004   0.9733   1.0862
 NTX  H21  H  HCH2  0   0.244  -5.4165   2.2552   2.1405
 NTX  H22  H  HCH2  0   0.246   3.4203   0.5501   1.5823
 NTX  H23  H  HCH2  0   0.249   3.6965   0.4075  -0.1607
 NTX  H24  H  H     0   0.324   7.7626   3.1941  -3.2549
 NTX  H25  H  HCR6  0   0.254   5.4028   1.6944  -1.2044
 NTX  H26  H  HCR6  0   0.315   1.9251  -0.8125   0.5530
 NTX  H27  H  HCR6  0   0.261  -2.3055  -0.5319  -0.0051
 NTX  H28  H  HCH2  0   0.247   1.2366  -2.7360   1.4806
 NTX  H29  H  HCH2  0   0.248   1.4129  -2.8872  -0.2740
 NTX  H30  H  HCR6  0   0.254   0.0514  -4.6394  -1.4925
 NTX  H31  H  HNH2  0   0.395  -0.4311  -8.9126  -0.9592
 NTX  H32  H  HNH2  0   0.392  -1.0874  -8.9762  -2.5100
 NTX  H33  H  H     0   0.325  -1.3731  -6.9988  -3.5910
 NTX  H34  H  HCR6  0   0.261  -1.2966  -7.9604   0.8492
 NTX  H35  H  HCR6  0   0.260   0.1864  -4.4567   2.7820
 NTX  O2   O  O2    0  -0.470   2.3096   1.8462   0.4063
 NTX  C29  C  C     0   0.337  -0.9593  -7.0961  -1.7412

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
 NTX  C24  C25  single    1.525  0.020  1.525
 NTX  C24  C23  single    1.524  0.020  1.524
 NTX  N4   C25  single    1.456  0.020  1.456
 NTX  C26  C25  single    1.531  0.020  1.531
 NTX  C26  C27  single    1.524  0.020  1.524
 NTX  O1   C7   double    1.225  0.020  1.225
 NTX  C23  C8   single    1.529  0.020  1.529
 NTX  C8   C27  single    1.524  0.020  1.524
 NTX  C8   N1   single    1.451  0.020  1.451
 NTX  C13  C12  aromatic  1.386  0.020  1.386
 NTX  C13  C14  aromatic  1.387  0.020  1.387
 NTX  C7   N1   single    1.340  0.020  1.340
 NTX  C7   C6   single    1.501  0.020  1.501
 NTX  C12  C17  aromatic  1.391  0.020  1.391
 NTX  C14  C15  aromatic  1.394  0.020  1.394
 NTX  C1   C6   aromatic  1.389  0.020  1.389
 NTX  C1   C2   aromatic  1.393  0.020  1.393
 NTX  C6   C5   aromatic  1.388  0.020  1.388
 NTX  O3   C2   single    1.346  0.020  1.346
 NTX  O3   C11  single    1.423  0.020  1.423
 NTX  C2   C3   aromatic  1.394  0.020  1.394
 NTX  C17  C11  single    1.498  0.020  1.498
 NTX  C17  C16  aromatic  1.389  0.020  1.389
 NTX  C5   C4   aromatic  1.391  0.020  1.391
 NTX  C15  C16  aromatic  1.392  0.020  1.392
 NTX  C15  C29  single    1.490  0.020  1.490
 NTX  N6   C29  double    1.278  0.020  1.278
 NTX  C3   C4   aromatic  1.394  0.020  1.394
 NTX  C4   O2   single    1.346  0.020  1.346
 NTX  C29  N5   single    1.365  0.020  1.365
 NTX  O2   C9   single    1.422  0.020  1.422
 NTX  C9   C18  single    1.499  0.020  1.499
 NTX  C10  C18  aromatic  1.394  0.020  1.394
 NTX  C10  C22  aromatic  1.385  0.020  1.385
 NTX  C18  C19  aromatic  1.386  0.020  1.386
 NTX  C22  C21  aromatic  1.389  0.020  1.389
 NTX  C19  C20  aromatic  1.394  0.020  1.394
 NTX  C21  C20  aromatic  1.392  0.020  1.392
 NTX  C20  C28  single    1.490  0.020  1.490
 NTX  C28  N2   double    1.278  0.020  1.278
 NTX  C28  N3   single    1.365  0.020  1.365
 NTX  N1   H1   single    0.860  0.020  1.020
 NTX  N3   H2   single    0.890  0.020  1.040
 NTX  N3   H3   single    0.890  0.020  1.040
 NTX  C5   H4   single    0.930  0.020  1.080
 NTX  C8   H5   single    0.970  0.020  1.090
 NTX  C10  H6   single    0.930  0.020  1.080
 NTX  C13  H7   single    0.930  0.020  1.080
 NTX  C21  H8   single    0.930  0.020  1.080
 NTX  C22  H9   single    0.930  0.020  1.080
 NTX  C24  H10  single    0.970  0.020  1.090
 NTX  C24  H11  single    0.970  0.020  1.090
 NTX  C26  H12  single    0.970  0.020  1.090
 NTX  C26  H13  single    0.970  0.020  1.090
 NTX  C23  H14  single    0.970  0.020  1.090
 NTX  C23  H15  single    0.970  0.020  1.090
 NTX  C25  H16  single    0.970  0.020  1.090
 NTX  N4   H17  single    0.890  0.020  1.040
 NTX  N4   H18  single    0.890  0.020  1.040
 NTX  C27  H20  single    0.970  0.020  1.090
 NTX  C27  H21  single    0.970  0.020  1.090
 NTX  C9   H22  single    0.970  0.020  1.090
 NTX  C9   H23  single    0.970  0.020  1.090
 NTX  N2   H24  single    0.890  0.020  1.040
 NTX  C19  H25  single    0.930  0.020  1.080
 NTX  C3   H26  single    0.930  0.020  1.080
 NTX  C1   H27  single    0.930  0.020  1.080
 NTX  C11  H28  single    0.970  0.020  1.090
 NTX  C11  H29  single    0.970  0.020  1.090
 NTX  C16  H30  single    0.930  0.020  1.080
 NTX  N5   H31  single    0.890  0.020  1.040
 NTX  N5   H32  single    0.890  0.020  1.040
 NTX  N6   H33  single    0.890  0.020  1.040
 NTX  C14  H34  single    0.930  0.020  1.080
 NTX  C12  H35  single    0.930  0.020  1.080

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
 NTX  H1   N1   C8   117.38  3.000
 NTX  H1   N1   C7   119.12  3.000
 NTX  C8   N1   C7   123.50  3.000
 NTX  H3   N3   H2   113.61  3.000
 NTX  H3   N3   C28  117.40  3.000
 NTX  H2   N3   C28  118.64  3.000
 NTX  C3   C4   O2   123.49  3.000
 NTX  O2   C4   C5   115.96  3.000
 NTX  C3   C4   C5   120.55  3.000
 NTX  H4   C5   C6   120.68  3.000
 NTX  H4   C5   C4   119.74  3.000
 NTX  C6   C5   C4   119.58  3.000
 NTX  C1   C6   C7   122.02  3.000
 NTX  C1   C6   C5   120.62  3.000
 NTX  C7   C6   C5   117.35  3.000
 NTX  O1   C7   C6   120.72  3.000
 NTX  C6   C7   N1   116.15  3.000
 NTX  O1   C7   N1   123.11  3.000
 NTX  H5   C8   C27  108.29  3.000
 NTX  H5   C8   C23  108.53  3.000
 NTX  C27  C8   C23  110.49  3.000
 NTX  H5   C8   N1   107.79  3.000
 NTX  C27  C8   N1   109.74  3.000
 NTX  C23  C8   N1   111.90  3.000
 NTX  H6   C10  C18  119.92  3.000
 NTX  H6   C10  C22  119.93  3.000
 NTX  C18  C10  C22  120.15  3.000
 NTX  H7   C13  C12  120.05  3.000
 NTX  H7   C13  C14  119.78  3.000
 NTX  C12  C13  C14  120.16  3.000
 NTX  C14  C15  C29  121.79  3.000
 NTX  C29  C15  C16  119.24  3.000
 NTX  C14  C15  C16  118.96  3.000
 NTX  C12  C17  C16  119.31  3.000
 NTX  C16  C17  C11  120.29  3.000
 NTX  C12  C17  C11  120.37  3.000
 NTX  C19  C20  C28  119.20  3.000
 NTX  C28  C20  C21  121.84  3.000
 NTX  C19  C20  C21  118.94  3.000
 NTX  H8   C21  C22  118.96  3.000
 NTX  H8   C21  C20  120.71  3.000
 NTX  C22  C21  C20  120.32  3.000
 NTX  H9   C22  C21  119.73  3.000
 NTX  H9   C22  C10  120.07  3.000
 NTX  C21  C22  C10  120.20  3.000
 NTX  H11  C24  H10  106.70  3.000
 NTX  H11  C24  C25  109.75  3.000
 NTX  H10  C24  C25  109.03  3.000
 NTX  H11  C24  C23  109.96  3.000
 NTX  H10  C24  C23  109.46  3.000
 NTX  C25  C24  C23  111.79  3.000
 NTX  H13  C26  H12  106.64  3.000
 NTX  H13  C26  C27  109.84  3.000
 NTX  H12  C26  C27  109.39  3.000
 NTX  H13  C26  C25  109.68  3.000
 NTX  H12  C26  C25  108.61  3.000
 NTX  C27  C26  C25  112.50  3.000
 NTX  N2   C28  C20  118.46  3.000
 NTX  N2   C28  N3   126.19  3.000
 NTX  C20  C28  N3   115.30  3.000
 NTX  H15  C23  H14  107.00  3.000
 NTX  H15  C23  C24  109.73  3.000
 NTX  H14  C23  C24  110.26  3.000
 NTX  H15  C23  C8   108.76  3.000
 NTX  H14  C23  C8   109.77  3.000
 NTX  C24  C23  C8   111.23  3.000
 NTX  H16  C25  N4   107.17  3.000
 NTX  H16  C25  C26  107.92  3.000
 NTX  N4   C25  C26  114.05  3.000
 NTX  H16  C25  C24  107.61  3.000
 NTX  C26  C25  C24  110.00  3.000
 NTX  N4   C25  C24  109.84  3.000
 NTX  H18  N4   H17  105.27  3.000
 NTX  H18  N4   C25  108.96  3.000
 NTX  H17  N4   C25  109.38  3.000
 NTX  H21  C27  H20  106.97  3.000
 NTX  H21  C27  C26  110.16  3.000
 NTX  H20  C27  C26  109.61  3.000
 NTX  H21  C27  C8   110.00  3.000
 NTX  H20  C27  C8   109.31  3.000
 NTX  C26  C27  C8   110.71  3.000
 NTX  H23  C9   H22  107.90  3.000
 NTX  H23  C9   C18  110.56  3.000
 NTX  H22  C9   C18  110.44  3.000
 NTX  H23  C9   O2   110.59  3.000
 NTX  H22  C9   O2   110.18  3.000
 NTX  C18  C9   O2   107.20  3.000
 NTX  C19  C18  C9   120.63  3.000
 NTX  C19  C18  C10  119.32  3.000
 NTX  C9   C18  C10  120.04  3.000
 NTX  H24  N2   C28  111.26  3.000
 NTX  H25  C19  C18  119.99  3.000
 NTX  H25  C19  C20  118.94  3.000
 NTX  C18  C19  C20  121.06  3.000
 NTX  H26  C3   C2   120.36  3.000
 NTX  H26  C3   C4   120.40  3.000
 NTX  C2   C3   C4   119.23  3.000
 NTX  O3   C2   C1   115.88  3.000
 NTX  O3   C2   C3   123.60  3.000
 NTX  C1   C2   C3   120.52  3.000
 NTX  H27  C1   C2   118.53  3.000
 NTX  H27  C1   C6   121.95  3.000
 NTX  C2   C1   C6   119.49  3.000
 NTX  C11  O3   C2   119.11  3.000
 NTX  H29  C11  H28  107.87  3.000
 NTX  H29  C11  O3   110.25  3.000
 NTX  H28  C11  O3   110.41  3.000
 NTX  H29  C11  C17  110.98  3.000
 NTX  H28  C11  C17  110.32  3.000
 NTX  O3   C11  C17  107.03  3.000
 NTX  H30  C16  C17  119.97  3.000
 NTX  H30  C16  C15  118.97  3.000
 NTX  C17  C16  C15  121.05  3.000
 NTX  H32  N5   H31  113.55  3.000
 NTX  H32  N5   C29  117.34  3.000
 NTX  H31  N5   C29  118.55  3.000
 NTX  H33  N6   C29  111.15  3.000
 NTX  H34  C14  C15  120.65  3.000
 NTX  H34  C14  C13  119.02  3.000
 NTX  C15  C14  C13  120.32  3.000
 NTX  H35  C12  C17  119.93  3.000
 NTX  H35  C12  C13  119.87  3.000
 NTX  C17  C12  C13  120.20  3.000
 NTX  C9   O2   C4   119.14  3.000
 NTX  N6   C29  N5   126.14  3.000
 NTX  N5   C29  C15  115.27  3.000
 NTX  N6   C29  C15  118.54  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
 NTX  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 NTX  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 NTX  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 NTX  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 NTX  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 NTX  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 NTX  CONST_07  C20  C19  C18  C10     0.00   0.0  0
 NTX  CONST_08  C20  C21  C22  C10     0.00   0.0  0
 NTX  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 NTX  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 NTX  CONST_11  C12  C13  C14  C15     0.00   0.0  0
 NTX  CONST_12  C12  C17  C16  C15     0.00   0.0  0
 NTX  CONST_13  C14  C13  C12  C17     0.00   0.0  0
 NTX  CONST_14  C14  C15  C16  C17     0.00   0.0  0
 NTX  CONST_15  C18  C10  C22  C21     0.00   0.0  0
 NTX  CONST_16  C18  C19  C20  C21     0.00   0.0  0
 NTX  CONST_17  C19  C18  C10  C22     0.00   0.0  0
 NTX  CONST_18  C19  C20  C21  C22     0.00   0.0  0
 NTX  CONST_19  C7   C6   C5   C4    180.00   0.0  0
 NTX  CONST_20  O3   C2   C3   C4    180.00   0.0  0
 NTX  CONST_21  O3   C2   C1   C6    180.00   0.0  0
 NTX  CONST_22  O2   C4   C5   C6    180.00   0.0  0
 NTX  CONST_23  C2   C1   C6   C7    180.00   0.0  0
 NTX  CONST_24  C11  C17  C12  C13   180.00   0.0  0
 NTX  CONST_25  C29  C15  C14  C13   180.00   0.0  0
 NTX  CONST_26  C11  C17  C16  C15   180.00   0.0  0
 NTX  CONST_27  C29  C15  C16  C17   180.00   0.0  0
 NTX  CONST_28  C9   C18  C19  C20   180.00   0.0  0
 NTX  CONST_29  C9   C18  C10  C22   180.00   0.0  0
 NTX  CONST_30  C28  C20  C21  C22   180.00   0.0  0
 NTX  CONST_31  C18  C19  C20  C28   180.00   0.0  0
 NTX  CONST_32  C2   C3   C4   O2    180.00   0.0  0
 NTX  CONST_33  H27  C1   C6   C5    180.00   0.0  0
 NTX  CONST_34  H26  C3   C4   C5    180.00   0.0  0
 NTX  CONST_35  H25  C19  C18  C10   180.00   0.0  0
 NTX  CONST_36  H8   C21  C22  C10   180.00   0.0  0
 NTX  CONST_37  H7   C13  C14  C15   180.00   0.0  0
 NTX  CONST_38  H9   C22  C21  C20   180.00   0.0  0
 NTX  CONST_39  H6   C10  C22  C21   180.00   0.0  0
 NTX  CONST_40  H4   C5   C4   C3    180.00   0.0  0
 NTX  CONST_41  H35  C12  C17  C16   180.00   0.0  0
 NTX  CONST_42  H34  C14  C15  C16   180.00   0.0  0
 NTX  CONST_43  H30  C16  C15  C14   180.00   0.0  0
 NTX  CONST_44  C8   N1   C7   C6    180.00   0.0  0
 NTX  CONST_45  O1   C7   N1   C8      0.00   0.0  0
 NTX  CONST_46  H1   N1   C7   C6      0.00   0.0  0
 NTX  CONST_47  H33  N6   C29  C15   180.00   0.0  0
 NTX  CONST_49  H32  N5   C29  C15   180.00   0.0  0
 NTX  CONST_50  H24  N2   C28  C20   180.00   0.0  0
 NTX  CONST_52  H3   N3   C28  C20   180.00   0.0  0
 NTX  Var_01    C25  C24  C23  C8    -56.45  30.0  1
 NTX  Var_02    C25  C26  C27  C8     55.96  30.0  1
 NTX  Var_03    C1   C6   C7   N1     27.88  30.0  2
 NTX  Var_04    C19  C20  C28  N3   -157.11  30.0  2
 NTX  Var_05    C18  C9   O2   C4   -178.07  30.0  3
 NTX  Var_06    O2   C9   C18  C10    75.43  30.0  1
 NTX  Var_07    C3   C4   O2   C9     -1.98  30.0  2
 NTX  Var_08    C12  C17  C11  O3    -96.99  30.0  2
 NTX  Var_09    N6   C29  C15  C16   -24.61  30.0  2

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
 NTX  chir_01  C8   C23  C27  N1   negativ
 NTX  chir_02  C25  N4   C24  C26  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
 NTX  plan-1  C10  0.020
 NTX  plan-1  C20  0.020
 NTX  plan-1  C21  0.020
 NTX  plan-1  C22  0.020
 NTX  plan-1  C28  0.020
 NTX  plan-1  C9   0.020
 NTX  plan-1  C18  0.020
 NTX  plan-1  C19  0.020
 NTX  plan-1  H6   0.020
 NTX  plan-1  H8   0.020
 NTX  plan-1  H9   0.020
 NTX  plan-1  H25  0.020
 NTX  plan-2  C13  0.020
 NTX  plan-2  C15  0.020
 NTX  plan-2  C17  0.020
 NTX  plan-2  C11  0.020
 NTX  plan-2  C16  0.020
 NTX  plan-2  C14  0.020
 NTX  plan-2  C12  0.020
 NTX  plan-2  H7   0.020
 NTX  plan-2  H30  0.020
 NTX  plan-2  H34  0.020
 NTX  plan-2  H35  0.020
 NTX  plan-2  C29  0.020
 NTX  plan-3  C4   0.020
 NTX  plan-3  C5   0.020
 NTX  plan-3  C6   0.020
 NTX  plan-3  C7   0.020
 NTX  plan-3  C3   0.020
 NTX  plan-3  C2   0.020
 NTX  plan-3  C1   0.020
 NTX  plan-3  O3   0.020
 NTX  plan-3  H4   0.020
 NTX  plan-3  H26  0.020
 NTX  plan-3  H27  0.020
 NTX  plan-3  O2   0.020
 NTX  plan-4  N1   0.020
 NTX  plan-4  C6   0.020
 NTX  plan-4  C7   0.020
 NTX  plan-4  C8   0.020
 NTX  plan-4  O1   0.020
 NTX  plan-4  H1   0.020
 NTX  plan-5  N3   0.020
 NTX  plan-5  C20  0.020
 NTX  plan-5  C28  0.020
 NTX  plan-5  N2   0.020
 NTX  plan-5  H2   0.020
 NTX  plan-5  H3   0.020
 NTX  plan-5  H24  0.020
 NTX  plan-6  C15  0.020
 NTX  plan-6  N5   0.020
 NTX  plan-6  N6   0.020
 NTX  plan-6  H31  0.020
 NTX  plan-6  H32  0.020
 NTX  plan-6  H33  0.020
 NTX  plan-6  C29  0.020

