# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 07:57:40 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc4)c1
#
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
 6H5  6H5  4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine  ligand  75  40  .  2022-07-23  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6H5
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
 6H5  N1   N  NH1   0  -0.735   1.2384  -0.1436   1.3961
 6H5  C3   C  CR6   0   0.162   5.8709   1.4412   0.1247
 6H5  N2   N  N     0  -0.657  -0.3181  -0.8043   3.0007
 6H5  C4   C  CR16  0  -0.290   4.6804   1.3671  -0.5925
 6H5  C9   C  CH2   0  -0.385  -2.2817  -0.9428   0.8639
 6H5  C8   C  C     0   0.618  -0.0578  -0.5034   1.7949
 6H5  C7   C  C     0   0.534   2.2022   0.4641   2.1476
 6H5  C6   C  CR6   0  -0.063   3.4567   0.7867   1.4025
 6H5  C5   C  CR16  0  -0.276   3.4876   1.0398   0.0326
 6H5  C10  C  CR6   0  -0.041  -2.9593  -1.0989  -0.4687
 6H5  C12  C  CR6   0   0.366  -4.0364   2.2243  -0.4773
 6H5  C13  C  CR16  0  -0.415  -5.3392   1.9357  -0.1092
 6H5  C14  C  CR6   0   0.397  -6.2592   2.9757   0.0362
 6H5  C15  C  CH3   0  -0.437  -8.4936   3.6079   0.5209
 6H5  C16  C  CR16  0  -0.396  -5.8615   4.2943  -0.1777
 6H5  C17  C  CR16  0  -0.236  -4.5433   4.5523  -0.5341
 6H5  C20  C  CR16  0  -0.253  -4.4034  -1.2952  -2.8481
 6H5  C22  C  CR6   0   0.304  -3.1971  -2.3647  -1.0431
 6H5  C23  C  CH2   0  -0.323  -1.2717  -3.6935  -0.4275
 6H5  C24  C  CH2   0  -0.434  -0.8310  -4.6918   0.6300
 6H5  C28  C  CR16  0  -0.253   4.6424   0.8823   2.1282
 6H5  C26  C  CH2   0  -0.431  -3.0610  -5.7965   0.3959
 6H5  C25  C  CH2   0  -0.441  -1.5547  -6.0198   0.4468
 6H5  C18  C  CR16  0  -0.355  -3.6205   3.5331  -0.6941
 6H5  C    C  C     0   0.518   8.9880   0.9404  -2.0534
 6H5  O    O  OH1   0  -0.593   8.5859   1.5429  -3.1660
 6H5  C1   C  CH1   0  -0.201   7.8147   0.5152  -1.1782
 6H5  N    N  NH2   0  -0.767   8.1706  -0.4094  -0.1347
 6H5  C29  C  CR16  0  -0.291   5.8335   1.1909   1.4939
 6H5  O3   O  O     0  -0.439   2.0830   0.7327   3.3248
 6H5  N3   N  NH1   0  -0.663  -0.8946  -0.5460   0.7127
 6H5  N4   N  NT    0  -0.510  -2.7228  -3.5133  -0.3957
 6H5  C27  C  CH2   0  -0.309  -3.4285  -4.7574  -0.6541
 6H5  C21  C  CR16  0  -0.335  -3.9351  -2.4424  -2.2257
 6H5  C19  C  CR16  0  -0.325  -4.1380  -0.0440  -2.3216
 6H5  C11  C  CR6   0   0.312  -3.4188   0.0327  -1.1359
 6H5  O1   O  O2    0  -0.519  -3.0906   1.2448  -0.5900
 6H5  O2   O  O2    0  -0.471  -7.5030   2.6071   0.3909
 6H5  H1   H  HNH1  0   0.418   1.4751  -0.3806   0.4450
 6H5  H2   H  H     0   0.348  -1.3084  -0.9719   3.1350
 6H5  H3   H  HCR6  0   0.257   4.6790   1.5777  -1.6554
 6H5  H4   H  HCH2  0   0.263  -2.8360  -0.2235   1.4777
 6H5  H5   H  HCH2  0   0.270  -2.3166  -1.9004   1.3867
 6H5  H6   H  HCR6  0   0.258   2.5840   1.0249  -0.5645
 6H5  H7   H  HCR6  0   0.283  -5.6578   0.9158   0.0703
 6H5  H8   H  HCH3  0   0.261  -9.4139   3.0972   0.7928
 6H5  H9   H  HCH3  0   0.230  -8.2474   4.3295   1.3044
 6H5  H10  H  HCH3  0   0.230  -8.6535   4.1459  -0.4168
 6H5  H11  H  HCR6  0   0.280  -6.5516   5.1194  -0.0731
 6H5  H12  H  HCR6  0   0.265  -4.2360   5.5765  -0.6995
 6H5  H13  H  HCR6  0   0.261  -4.9627  -1.3788  -3.7708
 6H5  H14  H  HCH2  0   0.265  -0.7817  -2.7344  -0.2678
 6H5  H15  H  HCH2  0   0.212  -0.9584  -4.0507  -1.4221
 6H5  H16  H  HCH2  0   0.232   0.2509  -4.8273   0.5662
 6H5  H17  H  HCH2  0   0.217  -1.0480  -4.2822   1.6217
 6H5  H18  H  HCR6  0   0.260   4.6370   0.7046   3.1955
 6H5  H19  H  HCH2  0   0.233  -3.5829  -6.7287   0.1687
 6H5  H20  H  HCH2  0   0.218  -3.4187  -5.4563   1.3720
 6H5  H21  H  HCH2  0   0.212  -1.2252  -6.4822  -0.4900
 6H5  H22  H  HCH2  0   0.233  -1.2967  -6.7165   1.2472
 6H5  H23  H  HCR6  0   0.266  -2.5982   3.7431  -0.9790
 6H5  H24  H  HOH1  0   0.482   9.3507   1.8235  -3.6909
 6H5  H25  H  HCH1  0   0.282   7.0834   0.0306  -1.8338
 6H5  H26  H  HNH2  0   0.357   8.5454  -1.2624  -0.5291
 6H5  H27  H  HNH2  0   0.345   8.8991  -0.0189   0.4502
 6H5  H29  H  HCH2  0   0.274   6.9576   2.4960  -1.3698
 6H5  H30  H  HCH2  0   0.265   7.8555   2.2432   0.1148
 6H5  H31  H  HCR6  0   0.251   6.7441   1.2483   2.0764
 6H5  H32  H  HNH1  0   0.397  -0.7059   0.1222  -0.0195
 6H5  H33  H  HCH2  0   0.202  -3.1982  -5.1588  -1.6550
 6H5  H34  H  HCH2  0   0.248  -4.5027  -4.5671  -0.6246
 6H5  H35  H  HCR6  0   0.264  -4.1311  -3.4036  -2.6804
 6H5  H36  H  HCR6  0   0.274  -4.4808   0.8521  -2.8223
 6H5  C2   C  CH2   0  -0.542   7.1538   1.7712  -0.5783
 6H5  O4   O  O     0  -0.436  10.1471   0.7627  -1.7757

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
 6H5  O4   C    double    1.205  0.020  1.205
 6H5  C    O    single    1.328  0.020  1.328
 6H5  C    C1   single    1.524  0.020  1.524
 6H5  N    C1   single    1.439  0.020  1.439
 6H5  C1   C2   single    1.541  0.020  1.541
 6H5  C4   C5   aromatic  1.386  0.020  1.386
 6H5  C4   C3   aromatic  1.392  0.020  1.392
 6H5  C2   C3   single    1.500  0.020  1.500
 6H5  C5   C6   aromatic  1.393  0.020  1.393
 6H5  C3   C29  aromatic  1.392  0.020  1.392
 6H5  C29  C28  aromatic  1.384  0.020  1.384
 6H5  C6   C28  aromatic  1.393  0.020  1.393
 6H5  C6   C7   single    1.494  0.020  1.494
 6H5  N2   C8   double    1.270  0.020  1.270
 6H5  N1   C8   single    1.403  0.020  1.403
 6H5  N1   C7   single    1.365  0.020  1.365
 6H5  C8   N3   single    1.369  0.020  1.369
 6H5  C7   O3   double    1.213  0.020  1.213
 6H5  C26  C25  single    1.524  0.020  1.524
 6H5  C26  C27  single    1.522  0.020  1.522
 6H5  C25  C24  single    1.523  0.020  1.523
 6H5  N3   C9   single    1.451  0.020  1.451
 6H5  C24  C23  single    1.520  0.020  1.520
 6H5  C27  N4   single    1.453  0.020  1.453
 6H5  C9   C10  single    1.503  0.020  1.503
 6H5  N4   C23  single    1.463  0.020  1.463
 6H5  N4   C22  single    1.401  0.020  1.401
 6H5  C10  C22  aromatic  1.410  0.020  1.410
 6H5  C10  C11  aromatic  1.392  0.020  1.392
 6H5  C22  C21  aromatic  1.396  0.020  1.396
 6H5  O1   C11  single    1.369  0.020  1.369
 6H5  O1   C12  single    1.366  0.020  1.366
 6H5  C11  C19  aromatic  1.389  0.020  1.389
 6H5  C21  C20  aromatic  1.387  0.020  1.387
 6H5  C12  C18  aromatic  1.390  0.020  1.390
 6H5  C12  C13  aromatic  1.384  0.020  1.384
 6H5  C18  C17  aromatic  1.384  0.020  1.384
 6H5  C13  C14  aromatic  1.396  0.020  1.396
 6H5  C19  C20  aromatic  1.383  0.020  1.383
 6H5  C17  C16  aromatic  1.390  0.020  1.390
 6H5  C14  C16  aromatic  1.394  0.020  1.394
 6H5  C14  O2   single    1.345  0.020  1.345
 6H5  C15  O2   single    1.414  0.020  1.414
 6H5  N1   H1   single    0.860  0.020  1.020
 6H5  N2   H2   single    0.890  0.020  1.040
 6H5  C4   H3   single    0.930  0.020  1.080
 6H5  C9   H4   single    0.970  0.020  1.090
 6H5  C9   H5   single    0.970  0.020  1.090
 6H5  C5   H6   single    0.930  0.020  1.080
 6H5  C13  H7   single    0.930  0.020  1.080
 6H5  C15  H8   single    0.970  0.020  1.090
 6H5  C15  H9   single    0.970  0.020  1.090
 6H5  C15  H10  single    0.970  0.020  1.090
 6H5  C16  H11  single    0.930  0.020  1.080
 6H5  C17  H12  single    0.930  0.020  1.080
 6H5  C20  H13  single    0.930  0.020  1.080
 6H5  C23  H14  single    0.970  0.020  1.090
 6H5  C23  H15  single    0.970  0.020  1.090
 6H5  C24  H16  single    0.970  0.020  1.090
 6H5  C24  H17  single    0.970  0.020  1.090
 6H5  C28  H18  single    0.930  0.020  1.080
 6H5  C26  H19  single    0.970  0.020  1.090
 6H5  C26  H20  single    0.970  0.020  1.090
 6H5  C25  H21  single    0.970  0.020  1.090
 6H5  C25  H22  single    0.970  0.020  1.090
 6H5  C18  H23  single    0.930  0.020  1.080
 6H5  O    H24  single    0.850  0.020  0.980
 6H5  C1   H25  single    0.970  0.020  1.090
 6H5  N    H26  single    0.890  0.020  1.040
 6H5  N    H27  single    0.890  0.020  1.040
 6H5  C2   H29  single    0.970  0.020  1.090
 6H5  C2   H30  single    0.970  0.020  1.090
 6H5  C29  H31  single    0.930  0.020  1.080
 6H5  N3   H32  single    0.890  0.020  1.040
 6H5  C27  H33  single    0.970  0.020  1.090
 6H5  C27  H34  single    0.970  0.020  1.090
 6H5  C21  H35  single    0.930  0.020  1.080
 6H5  C19  H36  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
 6H5  H1   N1   C7   117.27  3.000
 6H5  H1   N1   C8   115.13  3.000
 6H5  C7   N1   C8   127.59  3.000
 6H5  C29  C3   C2   121.57  3.000
 6H5  C29  C3   C4   118.31  3.000
 6H5  C2   C3   C4   120.12  3.000
 6H5  H2   N2   C8   111.44  3.000
 6H5  H3   C4   C5   119.16  3.000
 6H5  H3   C4   C3   119.75  3.000
 6H5  C5   C4   C3   121.08  3.000
 6H5  H5   C9   H4   106.94  3.000
 6H5  H5   C9   N3   108.69  3.000
 6H5  H4   C9   N3   111.25  3.000
 6H5  H5   C9   C10  108.61  3.000
 6H5  H4   C9   C10  109.67  3.000
 6H5  N3   C9   C10  111.53  3.000
 6H5  N3   C8   N2   128.18  3.000
 6H5  N3   C8   N1   110.37  3.000
 6H5  N2   C8   N1   121.34  3.000
 6H5  O3   C7   C6   121.23  3.000
 6H5  O3   C7   N1   124.29  3.000
 6H5  C6   C7   N1   114.48  3.000
 6H5  C28  C6   C5   118.73  3.000
 6H5  C28  C6   C7   118.00  3.000
 6H5  C5   C6   C7   123.23  3.000
 6H5  H6   C5   C6   121.39  3.000
 6H5  H6   C5   C4   118.20  3.000
 6H5  C6   C5   C4   120.36  3.000
 6H5  C11  C10  C22  118.61  3.000
 6H5  C11  C10  C9   119.31  3.000
 6H5  C22  C10  C9   122.03  3.000
 6H5  O1   C12  C18  117.06  3.000
 6H5  C18  C12  C13  121.28  3.000
 6H5  O1   C12  C13  121.60  3.000
 6H5  H7   C13  C14  119.36  3.000
 6H5  H7   C13  C12  121.13  3.000
 6H5  C14  C13  C12  119.51  3.000
 6H5  O2   C14  C16  124.31  3.000
 6H5  O2   C14  C13  115.64  3.000
 6H5  C16  C14  C13  120.05  3.000
 6H5  H10  C15  H9   108.84  3.000
 6H5  H10  C15  H8   108.78  3.000
 6H5  H9   C15  H8   108.75  3.000
 6H5  H10  C15  O2   111.84  3.000
 6H5  H9   C15  O2   112.04  3.000
 6H5  H8   C15  O2   106.47  3.000
 6H5  H11  C16  C17  119.26  3.000
 6H5  H11  C16  C14  121.68  3.000
 6H5  C17  C16  C14  119.06  3.000
 6H5  H12  C17  C18  119.33  3.000
 6H5  H12  C17  C16  118.97  3.000
 6H5  C18  C17  C16  121.69  3.000
 6H5  H13  C20  C19  119.58  3.000
 6H5  H13  C20  C21  119.56  3.000
 6H5  C19  C20  C21  120.85  3.000
 6H5  C21  C22  N4   121.64  3.000
 6H5  C21  C22  C10  118.95  3.000
 6H5  N4   C22  C10  119.38  3.000
 6H5  H15  C23  H14  106.85  3.000
 6H5  H15  C23  N4   109.97  3.000
 6H5  H14  C23  N4   109.55  3.000
 6H5  H15  C23  C24  109.43  3.000
 6H5  H14  C23  C24  110.25  3.000
 6H5  N4   C23  C24  110.70  3.000
 6H5  H17  C24  H16  107.20  3.000
 6H5  H17  C24  C25  109.94  3.000
 6H5  H16  C24  C25  110.81  3.000
 6H5  H17  C24  C23  109.10  3.000
 6H5  H16  C24  C23  109.15  3.000
 6H5  C25  C24  C23  110.56  3.000
 6H5  H18  C28  C29  119.54  3.000
 6H5  H18  C28  C6   119.88  3.000
 6H5  C29  C28  C6   120.59  3.000
 6H5  H20  C26  H19  107.15  3.000
 6H5  H20  C26  C27  108.92  3.000
 6H5  H19  C26  C27  108.89  3.000
 6H5  H20  C26  C25  109.82  3.000
 6H5  H19  C26  C25  110.75  3.000
 6H5  C27  C26  C25  111.21  3.000
 6H5  H22  C25  H21  106.64  3.000
 6H5  H22  C25  C26  110.58  3.000
 6H5  H21  C25  C26  109.31  3.000
 6H5  H22  C25  C24  110.84  3.000
 6H5  H21  C25  C24  109.14  3.000
 6H5  C26  C25  C24  110.24  3.000
 6H5  H23  C18  C17  121.17  3.000
 6H5  H23  C18  C12  120.43  3.000
 6H5  C17  C18  C12  118.40  3.000
 6H5  C1   C    O    112.00  3.000
 6H5  C1   C    O4   124.54  3.000
 6H5  O    C    O4   123.46  3.000
 6H5  H24  O    C    110.26  3.000
 6H5  H25  C1   C2   107.90  3.000
 6H5  H25  C1   N    108.36  3.000
 6H5  C2   C1   N    110.34  3.000
 6H5  H25  C1   C    107.08  3.000
 6H5  C2   C1   C    109.05  3.000
 6H5  N    C1   C    113.90  3.000
 6H5  H27  N    H26  106.48  3.000
 6H5  H27  N    C1   110.43  3.000
 6H5  H26  N    C1   110.53  3.000
 6H5  H31  C29  C28  119.28  3.000
 6H5  H31  C29  C3   119.80  3.000
 6H5  C28  C29  C3   120.92  3.000
 6H5  H32  N3   C8   116.02  3.000
 6H5  H32  N3   C9   115.82  3.000
 6H5  C8   N3   C9   120.71  3.000
 6H5  C27  N4   C23  111.86  3.000
 6H5  C23  N4   C22  115.27  3.000
 6H5  C27  N4   C22  117.08  3.000
 6H5  H34  C27  H33  107.07  3.000
 6H5  H34  C27  N4   108.89  3.000
 6H5  H33  C27  N4   111.81  3.000
 6H5  H34  C27  C26  109.75  3.000
 6H5  H33  C27  C26  109.10  3.000
 6H5  N4   C27  C26  110.15  3.000
 6H5  H35  C21  C22  120.10  3.000
 6H5  H35  C21  C20  119.05  3.000
 6H5  C22  C21  C20  120.84  3.000
 6H5  H36  C19  C11  120.88  3.000
 6H5  H36  C19  C20  120.81  3.000
 6H5  C11  C19  C20  118.31  3.000
 6H5  O1   C11  C19  120.89  3.000
 6H5  C19  C11  C10  122.37  3.000
 6H5  O1   C11  C10  116.71  3.000
 6H5  C11  O1   C12  120.10  3.000
 6H5  C15  O2   C14  118.57  3.000
 6H5  H30  C2   H29  106.77  3.000
 6H5  H30  C2   C1   108.87  3.000
 6H5  H29  C2   C1   109.65  3.000
 6H5  H30  C2   C3   110.29  3.000
 6H5  H29  C2   C3   109.41  3.000
 6H5  C1   C2   C3   111.72  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
 6H5  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 6H5  CONST_02  C6   C28  C29  C3      0.00   0.0  0
 6H5  CONST_03  C28  C6   C5   C4      0.00   0.0  0
 6H5  CONST_04  C28  C29  C3   C4      0.00   0.0  0
 6H5  CONST_05  C29  C3   C4   C5      0.00   0.0  0
 6H5  CONST_06  C29  C28  C6   C5      0.00   0.0  0
 6H5  CONST_07  C20  C21  C22  C10     0.00   0.0  0
 6H5  CONST_08  C20  C19  C11  C10     0.00   0.0  0
 6H5  CONST_09  C16  C17  C18  C12     0.00   0.0  0
 6H5  CONST_10  C16  C14  C13  C12     0.00   0.0  0
 6H5  CONST_11  C17  C18  C12  C13     0.00   0.0  0
 6H5  CONST_12  C17  C16  C14  C13     0.00   0.0  0
 6H5  CONST_13  C18  C12  C13  C14     0.00   0.0  0
 6H5  CONST_14  C18  C17  C16  C14     0.00   0.0  0
 6H5  CONST_15  C19  C11  C10  C22     0.00   0.0  0
 6H5  CONST_16  C19  C20  C21  C22     0.00   0.0  0
 6H5  CONST_17  C11  C10  C22  C21     0.00   0.0  0
 6H5  CONST_18  C11  C19  C20  C21     0.00   0.0  0
 6H5  CONST_19  N4   C22  C21  C20   180.00   0.0  0
 6H5  CONST_20  C11  C10  C22  N4    180.00   0.0  0
 6H5  CONST_21  C7   C6   C5   C4    180.00   0.0  0
 6H5  CONST_22  N4   C22  C10  C9      0.00   0.0  0
 6H5  CONST_23  C21  C22  C10  C9    180.00   0.0  0
 6H5  CONST_24  C19  C11  C10  C9    180.00   0.0  0
 6H5  CONST_25  C29  C28  C6   C7    180.00   0.0  0
 6H5  CONST_26  C2   C3   C4   C5    180.00   0.0  0
 6H5  CONST_27  O2   C14  C13  C12   180.00   0.0  0
 6H5  CONST_28  O1   C12  C13  C14   180.00   0.0  0
 6H5  CONST_29  O1   C12  C18  C17   180.00   0.0  0
 6H5  CONST_30  O2   C14  C16  C17   180.00   0.0  0
 6H5  CONST_31  O1   C11  C19  C20   180.00   0.0  0
 6H5  CONST_32  O1   C11  C10  C22   180.00   0.0  0
 6H5  CONST_33  C2   C3   C29  C28   180.00   0.0  0
 6H5  CONST_34  H6   C5   C4   C3    180.00   0.0  0
 6H5  CONST_35  H18  C28  C29  C3    180.00   0.0  0
 6H5  CONST_36  H31  C29  C3   C4    180.00   0.0  0
 6H5  CONST_37  H3   C4   C5   C6    180.00   0.0  0
 6H5  CONST_38  H35  C21  C22  C10   180.00   0.0  0
 6H5  CONST_39  H36  C19  C11  C10   180.00   0.0  0
 6H5  CONST_40  H12  C17  C18  C12   180.00   0.0  0
 6H5  CONST_41  H23  C18  C12  C13   180.00   0.0  0
 6H5  CONST_42  H11  C16  C14  C13   180.00   0.0  0
 6H5  CONST_43  H7   C13  C14  C16   180.00   0.0  0
 6H5  CONST_44  H13  C20  C21  C22   180.00   0.0  0
 6H5  CONST_45  C6   C7   N1   C8    180.00   0.0  0
 6H5  CONST_46  H1   N1   C7   C6      0.00   0.0  0
 6H5  CONST_47  O3   C7   N1   C8      0.00   0.0  0
 6H5  CONST_48  C9   N3   C8   N1    180.00   0.0  0
 6H5  CONST_50  C9   N3   C8   N2      0.00   0.0  0
 6H5  CONST_52  H2   N2   C8   N1    180.00   0.0  0
 6H5  CONST_54  H24  O    C    O4      0.00   0.0  0
 6H5  Var_01    C27  N4   C22  C10   154.32  30.0  2
 6H5  Var_02    C26  C27  N4   C22  -163.91  30.0  1
 6H5  Var_03    C24  C23  N4   C22   162.62  30.0  1
 6H5  Var_04    C26  C25  C24  C23   -53.08  30.0  1
 6H5  Var_05    C27  C26  C25  C24    53.32  30.0  1
 6H5  Var_06    N4   C27  C26  C25   -56.34  30.0  1
 6H5  Var_07    N4   C23  C24  C25    56.34  30.0  1
 6H5  Var_08    C19  C11  O1   C12    47.04  30.0  2
 6H5  Var_09    C5   C6   C7   N1     28.05  30.0  2
 6H5  Var_10    C1   C2   C3   C4    -85.51  30.0  2
 6H5  Var_11    C16  C14  O2   C15     1.97  30.0  2
 6H5  Var_12    N3   C9   C10  C22   102.42  30.0  3
 6H5  Var_13    C10  C9   N3   C8   -172.24  30.0  3
 6H5  Var_14    H8   C15  O2   C14   179.01  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
 6H5  chir_01  C1  C  N  C2  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
 6H5  plan-1  C3   0.020
 6H5  plan-1  C4   0.020
 6H5  plan-1  C7   0.020
 6H5  plan-1  C6   0.020
 6H5  plan-1  C5   0.020
 6H5  plan-1  C28  0.020
 6H5  plan-1  C29  0.020
 6H5  plan-1  H3   0.020
 6H5  plan-1  H6   0.020
 6H5  plan-1  H18  0.020
 6H5  plan-1  H31  0.020
 6H5  plan-1  C2   0.020
 6H5  plan-2  C9   0.020
 6H5  plan-2  C10  0.020
 6H5  plan-2  C20  0.020
 6H5  plan-2  C22  0.020
 6H5  plan-2  N4   0.020
 6H5  plan-2  C21  0.020
 6H5  plan-2  C19  0.020
 6H5  plan-2  C11  0.020
 6H5  plan-2  O1   0.020
 6H5  plan-2  H13  0.020
 6H5  plan-2  H35  0.020
 6H5  plan-2  H36  0.020
 6H5  plan-3  C12  0.020
 6H5  plan-3  C13  0.020
 6H5  plan-3  C14  0.020
 6H5  plan-3  C16  0.020
 6H5  plan-3  C17  0.020
 6H5  plan-3  C18  0.020
 6H5  plan-3  O1   0.020
 6H5  plan-3  O2   0.020
 6H5  plan-3  H7   0.020
 6H5  plan-3  H11  0.020
 6H5  plan-3  H12  0.020
 6H5  plan-3  H23  0.020
 6H5  plan-4  N1   0.020
 6H5  plan-4  N2   0.020
 6H5  plan-4  C9   0.020
 6H5  plan-4  C8   0.020
 6H5  plan-4  C7   0.020
 6H5  plan-4  C6   0.020
 6H5  plan-4  O3   0.020
 6H5  plan-4  N3   0.020
 6H5  plan-4  H1   0.020
 6H5  plan-4  H2   0.020
 6H5  plan-4  H32  0.020
 6H5  plan-5  C    0.020
 6H5  plan-5  O    0.020
 6H5  plan-5  C1   0.020
 6H5  plan-5  H24  0.020
 6H5  plan-5  O4   0.020

