# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:32:34 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  74  40  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.736   1.1888  -0.1463   1.4902
 6H5  C3   C  CR6    0   0.166   5.8236   1.3185   0.0732
 6H5  N2   N  N      0  -0.660  -0.2391  -1.1639   3.0238
 6H5  C4   C  CR16   0  -0.299   4.6074   1.2844  -0.6041
 6H5  C9   C  CH2    0  -0.353  -2.3598  -0.9148   1.0095
 6H5  C8   C  C      0   0.612  -0.0639  -0.6562   1.8712
 6H5  C7   C  C      0   0.528   2.4155  -0.6237   1.8497
 6H5  C6   C  CR6    0  -0.064   3.5672   0.0765   1.2062
 6H5  C5   C  CR16   0  -0.277   3.4915   0.6781  -0.0486
 6H5  C10  C  CR6    0  -0.076  -3.0090  -1.0815  -0.3346
 6H5  C12  C  CR6    0   0.362  -4.0791   2.2653  -0.4835
 6H5  C13  C  CR16   0  -0.412  -5.4119   2.0303  -0.1922
 6H5  C14  C  CR6    0   0.396  -6.3092   3.0994  -0.1677
 6H5  C16  C  CR16   0  -0.396  -5.8595   4.3939  -0.4225
 6H5  C17  C  CR16   0  -0.236  -4.5136   4.5988  -0.7002
 6H5  C20  C  CR16   0  -0.252  -4.3777  -1.3128  -2.7523
 6H5  C22  C  CR6    0   0.310  -3.2220  -2.3552  -0.9012
 6H5  C23  C  CH2    0  -0.317  -1.3138  -3.6806  -0.2133
 6H5  C24  C  CH2    0  -0.432  -0.9050  -4.6532   0.8803
 6H5  C28  C  CR16   0  -0.254   4.7871   0.0896   1.8806
 6H5  C26  C  CH2    0  -0.431  -3.1324  -5.7571   0.6082
 6H5  C25  C  CH2    0  -0.441  -1.6290  -5.9828   0.7105
 6H5  C18  C  CR16   0  -0.355  -3.6122   3.5491  -0.7412
 6H5  C    C  C      0   0.383   8.9038   1.7939  -2.2154
 6H5  O    O  OC    -1  -0.621   8.4603   2.6263  -3.0338
 6H5  C1   C  CH1    0  -0.206   7.8377   0.9934  -1.4209
 6H5  N    N  NH2    0  -0.776   8.3426  -0.0933  -0.6022
 6H5  C29  C  CR16   0  -0.293   5.8929   0.7093   1.3248
 6H5  O3   O  O      0  -0.441   2.5896  -1.5425   2.6230
 6H5  N3   N  NH1    0  -0.661  -0.9833  -0.4739   0.8843
 6H5  N4   N  NT     0  -0.511  -2.7636  -3.4942  -0.2250
 6H5  C27  C  CH2    0  -0.309  -3.4657  -4.7418  -0.4762
 6H5  C21  C  CR16   0  -0.335  -3.9236  -2.4511  -2.1041
 6H5  C19  C  CR16   0  -0.333  -4.1371  -0.0540  -2.2317
 6H5  C11  C  CR6    0   0.329  -3.4564   0.0424  -1.0244
 6H5  O1   O  O2     0  -0.512  -3.1562   1.2573  -0.4741
 6H5  O2   O  O2     0  -0.471  -7.5848   2.7824   0.1174
 6H5  H1   H  HNH1   0   0.417   1.1664   0.6603   0.8856
 6H5  H2   H  H      0   0.339  -1.1816  -1.5196   3.1347
 6H5  H3   H  HCR6   0   0.252   4.5273   1.7404  -1.5839
 6H5  H4   H  HCH2   0   0.267  -2.9276  -0.2024   1.6150
 6H5  H5   H  HCH2   0   0.260  -2.4042  -1.8766   1.5270
 6H5  H6   H  HCR6   0   0.254   2.5754   0.6642  -0.6267
 6H5  H7   H  HCR6   0   0.283  -5.7709   1.0302   0.0188
 6H5  H8   H  HCH3   0   0.261  -9.5028   3.3434   0.3632
 6H5  H9   H  HCH3   0   0.230  -8.3356   4.5646   0.9003
 6H5  H10  H  HCH3   0   0.230  -8.6296   4.3143  -0.8348
 6H5  H11  H  HCR6   0   0.280  -6.5309   5.2407  -0.4074
 6H5  H12  H  HCR6   0   0.265  -4.1663   5.6043  -0.8984
 6H5  H13  H  HCR6   0   0.262  -4.9079  -1.4091  -3.6909
 6H5  H14  H  HCH2   0   0.253  -0.8214  -2.7214  -0.0660
 6H5  H15  H  HCH2   0   0.216  -0.9738  -4.0610  -1.1902
 6H5  H16  H  HCH2   0   0.233   0.1776  -4.7936   0.8489
 6H5  H17  H  HCH2   0   0.216  -1.1457  -4.2182   1.8553
 6H5  H18  H  HCR6   0   0.256   4.8697  -0.3787   2.8527
 6H5  H19  H  HCH2   0   0.233  -3.6494  -6.6934   0.3865
 6H5  H20  H  HCH2   0   0.219  -3.5191  -5.3943   1.5650
 6H5  H21  H  HCH2   0   0.213  -1.2724  -6.4727  -0.2021
 6H5  H22  H  HCH2   0   0.234  -1.3985  -6.6574   1.5377
 6H5  H23  H  HCR6   0   0.267  -2.5671   3.7168  -0.9652
 6H5  H25  H  HCH1   0   0.224   7.1494   0.5585  -2.1559
 6H5  H26  H  HNH2   0   0.336   8.8309  -0.7490  -1.2003
 6H5  H27  H  HNH2   0   0.324   9.0646   0.2762   0.0060
 6H5  H29  H  HCH2   0   0.249   6.7057   2.8033  -1.1713
 6H5  H30  H  HCH2   0   0.238   7.6712   2.3725   0.2302
 6H5  H31  H  HCR6   0   0.246   6.8248   0.7247   1.8753
 6H5  H32  H  HNH1   0   0.399  -0.6490  -0.2652  -0.0425
 6H5  H33  H  HCH2   0   0.202  -3.2076  -5.1661  -1.4605
 6H5  H34  H  HCH2   0   0.248  -4.5397  -4.5483  -0.4816
 6H5  H35  H  HCR6   0   0.264  -4.1020  -3.4184  -2.5532
 6H5  H36  H  HCR6   0   0.275  -4.4709   0.8329  -2.7544
 6H5  C2   C  CH2    0  -0.527   7.0225   1.9639  -0.5517
 6H5  O4   O  O      0  -0.603  10.1023   1.5522  -1.9767
 6H5  C15  C  CH3    0  -0.438  -8.5508   3.8152   0.1342

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    deloc     1.246  0.020  1.246
 6H5  C    O    deloc     1.249  0.020  1.249
 6H5  C    C1   single    1.552  0.020  1.552
 6H5  N    C1   single    1.451  0.020  1.451
 6H5  C1   C2   single    1.537  0.020  1.537
 6H5  C4   C5   aromatic  1.386  0.020  1.386
 6H5  C4   C3   aromatic  1.392  0.020  1.392
 6H5  C2   C3   single    1.498  0.020  1.498
 6H5  C5   C6   aromatic  1.394  0.020  1.394
 6H5  C3   C29  aromatic  1.394  0.020  1.394
 6H5  C29  C28  aromatic  1.384  0.020  1.384
 6H5  C6   C28  aromatic  1.394  0.020  1.394
 6H5  C6   C7   single    1.494  0.020  1.494
 6H5  N2   C8   double    1.272  0.020  1.272
 6H5  N1   C8   single    1.405  0.020  1.405
 6H5  N1   C7   single    1.364  0.020  1.364
 6H5  C8   N3   single    1.361  0.020  1.361
 6H5  C7   O3   double    1.214  0.020  1.214
 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    1.502  0.020  1.502
 6H5  N4   C23  single    1.462  0.020  1.462
 6H5  N4   C22  single    1.402  0.020  1.402
 6H5  C10  C22  aromatic  1.410  0.020  1.410
 6H5  C10  C11  aromatic  1.393  0.020  1.393
 6H5  C22  C21  aromatic  1.396  0.020  1.396
 6H5  O1   C11  single    1.367  0.020  1.367
 6H5  O1   C12  single    1.367  0.020  1.367
 6H5  C11  C19  aromatic  1.389  0.020  1.389
 6H5  C21  C20  aromatic  1.386  0.020  1.386
 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  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    0.860  0.020  1.020
 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   117.25  3.000
 6H5  H1   N1   C8   115.67  3.000
 6H5  C7   N1   C8   127.09  3.000
 6H5  C29  C3   C2   121.54  3.000
 6H5  C29  C3   C4   118.00  3.000
 6H5  C2   C3   C4   120.44  3.000
 6H5  H2   N2   C8   111.56  3.000
 6H5  H3   C4   C5   119.13  3.000
 6H5  H3   C4   C3   119.61  3.000
 6H5  C5   C4   C3   121.26  3.000
 6H5  H5   C9   H4   106.86  3.000
 6H5  H5   C9   N3   110.29  3.000
 6H5  H4   C9   N3   110.02  3.000
 6H5  H5   C9   C10  107.97  3.000
 6H5  H4   C9   C10  110.08  3.000
 6H5  N3   C9   C10  111.50  3.000
 6H5  N3   C8   N2   128.15  3.000
 6H5  N3   C8   N1   110.91  3.000
 6H5  N2   C8   N1   120.90  3.000
 6H5  O3   C7   C6   121.25  3.000
 6H5  O3   C7   N1   124.18  3.000
 6H5  C6   C7   N1   114.56  3.000
 6H5  C28  C6   C5   118.63  3.000
 6H5  C28  C6   C7   118.08  3.000
 6H5  C5   C6   C7   123.26  3.000
 6H5  H6   C5   C6   121.39  3.000
 6H5  H6   C5   C4   118.20  3.000
 6H5  C6   C5   C4   120.39  3.000
 6H5  C11  C10  C22  118.78  3.000
 6H5  C11  C10  C9   119.51  3.000
 6H5  C22  C10  C9   121.67  3.000
 6H5  O1   C12  C18  117.10  3.000
 6H5  C18  C12  C13  121.28  3.000
 6H5  O1   C12  C13  121.56  3.000
 6H5  H7   C13  C14  119.37  3.000
 6H5  H7   C13  C12  121.12  3.000
 6H5  C14  C13  C12  119.51  3.000
 6H5  O2   C14  C16  124.31  3.000
 6H5  O2   C14  C13  115.65  3.000
 6H5  C16  C14  C13  120.04  3.000
 6H5  H11  C16  C17  119.27  3.000
 6H5  H11  C16  C14  121.65  3.000
 6H5  C17  C16  C14  119.08  3.000
 6H5  H12  C17  C18  119.36  3.000
 6H5  H12  C17  C16  118.98  3.000
 6H5  C18  C17  C16  121.66  3.000
 6H5  H13  C20  C19  119.51  3.000
 6H5  H13  C20  C21  119.53  3.000
 6H5  C19  C20  C21  120.94  3.000
 6H5  C21  C22  N4   121.62  3.000
 6H5  C21  C22  C10  118.96  3.000
 6H5  N4   C22  C10  119.39  3.000
 6H5  H15  C23  H14  106.54  3.000
 6H5  H15  C23  N4   110.05  3.000
 6H5  H14  C23  N4   109.72  3.000
 6H5  H15  C23  C24  109.51  3.000
 6H5  H14  C23  C24  110.18  3.000
 6H5  N4   C23  C24  110.74  3.000
 6H5  H17  C24  H16  107.14  3.000
 6H5  H17  C24  C25  109.98  3.000
 6H5  H16  C24  C25  110.84  3.000
 6H5  H17  C24  C23  109.12  3.000
 6H5  H16  C24  C23  109.16  3.000
 6H5  C25  C24  C23  110.52  3.000
 6H5  H18  C28  C29  119.58  3.000
 6H5  H18  C28  C6   119.82  3.000
 6H5  C29  C28  C6   120.60  3.000
 6H5  H20  C26  H19  107.13  3.000
 6H5  H20  C26  C27  108.93  3.000
 6H5  H19  C26  C27  108.88  3.000
 6H5  H20  C26  C25  109.83  3.000
 6H5  H19  C26  C25  110.71  3.000
 6H5  C27  C26  C25  111.26  3.000
 6H5  H22  C25  H21  106.62  3.000
 6H5  H22  C25  C26  110.53  3.000
 6H5  H21  C25  C26  109.36  3.000
 6H5  H22  C25  C24  110.76  3.000
 6H5  H21  C25  C24  109.18  3.000
 6H5  C26  C25  C24  110.31  3.000
 6H5  H23  C18  C17  121.17  3.000
 6H5  H23  C18  C12  120.40  3.000
 6H5  C17  C18  C12  118.43  3.000
 6H5  C1   C    O    115.80  3.000
 6H5  C1   C    O4   117.56  3.000
 6H5  O    C    O4   126.63  3.000
 6H5  H25  C1   C2   107.24  3.000
 6H5  H25  C1   N    107.42  3.000
 6H5  C2   C1   N    109.78  3.000
 6H5  H25  C1   C    107.01  3.000
 6H5  C2   C1   C    109.16  3.000
 6H5  N    C1   C    115.85  3.000
 6H5  H27  N    H26  104.29  3.000
 6H5  H27  N    C1   108.26  3.000
 6H5  H26  N    C1   108.62  3.000
 6H5  H31  C29  C28  119.33  3.000
 6H5  H31  C29  C3   119.56  3.000
 6H5  C28  C29  C3   121.11  3.000
 6H5  H32  N3   C8   118.09  3.000
 6H5  H32  N3   C9   117.22  3.000
 6H5  C8   N3   C9   122.52  3.000
 6H5  C27  N4   C23  111.78  3.000
 6H5  C23  N4   C22  115.58  3.000
 6H5  C27  N4   C22  117.14  3.000
 6H5  H34  C27  H33  107.11  3.000
 6H5  H34  C27  N4   108.91  3.000
 6H5  H33  C27  N4   111.81  3.000
 6H5  H34  C27  C26  109.71  3.000
 6H5  H33  C27  C26  109.14  3.000
 6H5  N4   C27  C26  110.10  3.000
 6H5  H35  C21  C22  120.15  3.000
 6H5  H35  C21  C20  119.09  3.000
 6H5  C22  C21  C20  120.74  3.000
 6H5  H36  C19  C11  120.93  3.000
 6H5  H36  C19  C20  120.68  3.000
 6H5  C11  C19  C20  118.39  3.000
 6H5  O1   C11  C19  121.27  3.000
 6H5  C19  C11  C10  122.13  3.000
 6H5  O1   C11  C10  116.57  3.000
 6H5  C11  O1   C12  120.29  3.000
 6H5  C15  O2   C14  118.57  3.000
 6H5  H30  C2   H29  106.89  3.000
 6H5  H30  C2   C1   108.98  3.000
 6H5  H29  C2   C1   108.59  3.000
 6H5  H30  C2   C3   109.70  3.000
 6H5  H29  C2   C3   109.65  3.000
 6H5  C1   C2   C3   112.85  3.000
 6H5  H10  C15  H9   108.82  3.000
 6H5  H10  C15  H8   108.78  3.000
 6H5  H9   C15  H8   108.80  3.000
 6H5  H10  C15  O2   111.86  3.000
 6H5  H9   C15  O2   111.99  3.000
 6H5  H8   C15  O2   106.48  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  Var_01    C27  N4   C22  C10   153.48  30.0  2
 6H5  Var_02    C26  C27  N4   C22  -163.28  30.0  1
 6H5  Var_03    C24  C23  N4   C22   162.03  30.0  1
 6H5  Var_04    C26  C25  C24  C23   -52.87  30.0  1
 6H5  Var_05    C27  C26  C25  C24    53.12  30.0  1
 6H5  Var_06    N4   C27  C26  C25   -56.29  30.0  1
 6H5  Var_07    N4   C23  C24  C25    56.37  30.0  1
 6H5  Var_08    C19  C11  O1   C12    42.11  30.0  2
 6H5  Var_09    C5   C6   C7   N1    -29.02  30.0  2
 6H5  Var_10    C1   C2   C3   C4    -88.27  30.0  2
 6H5  Var_11    C16  C14  O2   C15     1.49  30.0  2
 6H5  Var_12    N3   C9   C10  C22   103.93  30.0  2
 6H5  Var_13    C10  C9   N3   C8   -158.31  30.0  3
 6H5  Var_14    H8   C15  O2   C14   178.90  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  O4   0.020

