# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:15:39 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 6-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1
#
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
 SN7  SN7  6-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium  ligand  66  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SN7
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
 SN7  C1    C  CR16  0  -0.307   -9.5271  -0.9706  -0.5688
 SN7  C2    C  CR16  0  -0.300   -9.3039   0.3039  -0.1315
 SN7  C3    C  CR66  0   0.344   -8.0006   0.7485   0.1503
 SN7  C4    C  CR66  0   0.025   -6.9216  -0.1412  -0.0327
 SN7  C5    C  CR16  0  -0.416   -7.1754  -1.4377  -0.5048
 SN7  C6    C  CR6   0   0.372   -8.4615  -1.8798  -0.7669
 SN7  N7    N  NR6   1  -0.510   -7.7763   2.0341   0.5885
 SN7  C8    C  CR16  0   0.039   -6.5403   2.4439   0.8420
 SN7  C9    C  CR16  0  -0.438   -5.4391   1.6376   0.6861
 SN7  C10   C  CR6   0   0.499   -5.5875   0.3239   0.2514
 SN7  N11   N  NH1   0  -0.786   -4.5491  -0.5199   0.1147
 SN7  C12   C  CR6   0   0.356   -3.1801  -0.2164   0.1665
 SN7  C13   C  CR16  0  -0.345   -2.3345  -1.1100   0.8253
 SN7  C14   C  CR16  0  -0.287   -0.9815  -0.8504   0.8355
 SN7  C15   C  CR6   0  -0.145   -0.4302   0.2798   0.2271
 SN7  C16   C  CR6   0   0.350   -1.2934   1.1960  -0.4207
 SN7  C17   C  CR16  0  -0.399   -2.6661   0.9032  -0.4600
 SN7  C18   C  C     0   0.553    1.0296   0.5350   0.2936
 SN7  O19   O  O     0  -0.475    1.4995   1.6642   0.3160
 SN7  N20   N  NH1   0  -0.756    1.8048  -0.5834   0.3199
 SN7  C21   C  CR6   0   0.388    3.1939  -0.6714   0.4275
 SN7  C22   C  CR16  0  -0.348    3.7822  -1.8805   0.0495
 SN7  C23   C  CR16  0  -0.278    5.1488  -2.0632   0.1333
 SN7  C24   C  CR6   0   0.283    5.9613  -1.0426   0.6128
 SN7  C25   C  CR16  0  -0.279    5.3793   0.1512   1.0186
 SN7  C26   C  CR16  0  -0.305    4.0110   0.3478   0.9187
 SN7  N27   N  NH1   0  -0.760    7.3512  -1.2587   0.7232
 SN7  C28   C  CR6   0   0.511    8.3217  -0.4837   0.2271
 SN7  C29   C  CR16  0  -0.414    8.0822   0.6591  -0.5643
 SN7  C30   C  CR16  0   0.075    9.1336   1.3858  -1.0389
 SN7  N31   N  NR6   1  -0.447   10.4099   1.0528  -0.7808
 SN7  C32   C  CR16  0   0.087   10.6698  -0.0383  -0.0337
 SN7  C33   C  CR16  0  -0.433    9.6741  -0.8133   0.4726
 SN7  C34   C  CH3   0  -0.527   11.5113   1.8847  -1.2624
 SN7  C35   C  CH3   0  -0.553   -8.8943   2.9554   0.7719
 SN7  N36   N  NH2   0  -0.860   -8.7232  -3.1558  -1.1670
 SN7  N37   N  NH2   0  -0.865   -0.8432   2.2969  -1.0783
 SN7  H1    H  HCR6  0   0.289  -10.5419  -1.2886  -0.7720
 SN7  H2    H  HCR6  0   0.305  -10.1521   0.9609  -0.0082
 SN7  H5    H  HCR6  0   0.264   -6.3617  -2.1260  -0.6904
 SN7  H8    H  HCR6  0   0.336   -6.4295   3.4576   1.1970
 SN7  H9    H  HCR6  0   0.320   -4.4762   2.0477   0.9454
 SN7  HN1   H  HNH1  0   0.432   -4.7560  -1.5056   0.0644
 SN7  H13   H  HCR6  0   0.274   -2.7337  -1.9800   1.3285
 SN7  H14   H  HCR6  0   0.272   -0.3394  -1.5377   1.3719
 SN7  H17   H  HCR6  0   0.294   -3.3170   1.5683  -1.0139
 SN7  HN2   H  HNH1  0   0.423    1.3445  -1.4552   0.1073
 SN7  H22   H  HCR6  0   0.279    3.1646  -2.6871  -0.3267
 SN7  H23   H  HCR6  0   0.279    5.5837  -3.0031  -0.1814
 SN7  H25   H  HCR6  0   0.287    5.9889   0.9432   1.4350
 SN7  H26   H  HCR6  0   0.285    3.5990   1.2863   1.2495
 SN7  HN7   H  HNH1  0   0.424    7.6394  -2.1128   1.1784
 SN7  H29   H  HCR6  0   0.320    7.0844   0.9774  -0.8238
 SN7  H30   H  HCR6  0   0.339    8.9773   2.2617  -1.6508
 SN7  H32   H  HCR6  0   0.339   11.7104  -0.2668   0.1427
 SN7  H33   H  HCR6  0   0.315    9.9356  -1.6819   1.0605
 SN7  H341  H  HCH3  0   0.281   12.3163   1.2490  -1.6192
 SN7  H342  H  HCH3  0   0.279   11.1604   2.5026  -2.0822
 SN7  H343  H  HCH3  0   0.285   11.8757   2.5204  -0.4589
 SN7  H351  H  HCH3  0   0.282   -9.3957   3.1334  -0.1767
 SN7  H352  H  HCH3  0   0.281   -9.6028   2.5508   1.4906
 SN7  H353  H  HCH3  0   0.288   -8.5122   3.8971   1.1501
 SN7  H361  H  HNH2  0   0.395   -9.5926  -3.3229  -1.6455
 SN7  H362  H  HNH2  0   0.393   -7.9564  -3.7009  -1.5247
 SN7  H371  H  HNH2  0   0.391   -1.5271   2.9875  -1.3378
 SN7  H372  H  HNH2  0   0.399    0.0548   2.6679  -0.8190

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
 SN7  C1   C2    aromatic  1.366  0.020  1.366
 SN7  C1   C6    aromatic  1.415  0.020  1.415
 SN7  C1   H1    single    0.930  0.020  1.080
 SN7  C2   C3    aromatic  1.406  0.020  1.406
 SN7  C2   H2    single    0.930  0.020  1.080
 SN7  C3   C4    aromatic  1.410  0.020  1.410
 SN7  C3   N7    aromatic  1.377  0.020  1.377
 SN7  C4   C5    aromatic  1.403  0.020  1.403
 SN7  C4   C10   aromatic  1.441  0.020  1.441
 SN7  C5   C6    aromatic  1.385  0.020  1.385
 SN7  C5   H5    single    0.930  0.020  1.080
 SN7  C6   N36   single    1.363  0.020  1.363
 SN7  N7   C8    aromatic  1.327  0.020  1.327
 SN7  N7   C35   single    1.460  0.020  1.460
 SN7  C8   C9    aromatic  1.374  0.020  1.374
 SN7  C8   H8    single    0.930  0.020  1.080
 SN7  C9   C10   aromatic  1.392  0.020  1.392
 SN7  C9   H9    single    0.930  0.020  1.080
 SN7  C10  N11   single    1.345  0.020  1.345
 SN7  N11  C12   single    1.403  0.020  1.403
 SN7  N11  HN1   single    0.860  0.020  1.020
 SN7  C12  C13   aromatic  1.396  0.020  1.396
 SN7  C12  C17   aromatic  1.382  0.020  1.382
 SN7  C13  C14   aromatic  1.378  0.020  1.378
 SN7  C13  H13   single    0.930  0.020  1.080
 SN7  C14  C15   aromatic  1.397  0.020  1.397
 SN7  C14  H14   single    0.930  0.020  1.080
 SN7  C15  C16   aromatic  1.416  0.020  1.416
 SN7  C15  C18   single    1.483  0.020  1.483
 SN7  C16  C17   aromatic  1.404  0.020  1.404
 SN7  C16  N37   single    1.359  0.020  1.359
 SN7  C17  H17   single    0.930  0.020  1.080
 SN7  C18  O19   double    1.223  0.020  1.223
 SN7  C18  N20   single    1.361  0.020  1.361
 SN7  N20  C21   single    1.396  0.020  1.396
 SN7  N20  HN2   single    0.860  0.020  1.020
 SN7  C21  C22   aromatic  1.397  0.020  1.397
 SN7  C21  C26   aromatic  1.396  0.020  1.396
 SN7  C22  C23   aromatic  1.381  0.020  1.381
 SN7  C22  H22   single    0.930  0.020  1.080
 SN7  C23  C24   aromatic  1.390  0.020  1.390
 SN7  C23  H23   single    0.930  0.020  1.080
 SN7  C24  C25   aromatic  1.389  0.020  1.389
 SN7  C24  N27   single    1.411  0.020  1.411
 SN7  C25  C26   aromatic  1.386  0.020  1.386
 SN7  C25  H25   single    0.930  0.020  1.080
 SN7  C26  H26   single    0.930  0.020  1.080
 SN7  N27  C28   single    1.337  0.020  1.337
 SN7  N27  HN7   single    0.860  0.020  1.020
 SN7  C28  C29   aromatic  1.411  0.020  1.411
 SN7  C28  C33   aromatic  1.413  0.020  1.413
 SN7  C29  C30   aromatic  1.363  0.020  1.363
 SN7  C29  H29   single    0.930  0.020  1.080
 SN7  C30  N31   aromatic  1.344  0.020  1.344
 SN7  C30  H30   single    0.930  0.020  1.080
 SN7  N31  C32   aromatic  1.348  0.020  1.348
 SN7  N31  C34   single    1.462  0.020  1.462
 SN7  C32  C33   aromatic  1.360  0.020  1.360
 SN7  C32  H32   single    0.930  0.020  1.080
 SN7  C33  H33   single    0.930  0.020  1.080
 SN7  C34  H341  single    0.970  0.020  1.090
 SN7  C34  H342  single    0.970  0.020  1.090
 SN7  C34  H343  single    0.970  0.020  1.090
 SN7  C35  H351  single    0.970  0.020  1.090
 SN7  C35  H352  single    0.970  0.020  1.090
 SN7  C35  H353  single    0.970  0.020  1.090
 SN7  N36  H361  single    0.890  0.020  1.040
 SN7  N36  H362  single    0.890  0.020  1.040
 SN7  N37  H371  single    0.890  0.020  1.040
 SN7  N37  H372  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
 SN7  H1    C1   C6    119.40  3.000
 SN7  H1    C1   C2    119.17  3.000
 SN7  C6    C1   C2    121.43  3.000
 SN7  H2    C2   C3    120.87  3.000
 SN7  H2    C2   C1    118.41  3.000
 SN7  C3    C2   C1    120.72  3.000
 SN7  N7    C3   C4    120.38  3.000
 SN7  N7    C3   C2    120.68  3.000
 SN7  C4    C3   C2    118.94  3.000
 SN7  C10   C4   C5    122.14  3.000
 SN7  C10   C4   C3    118.63  3.000
 SN7  C5    C4   C3    119.22  3.000
 SN7  H5    C5   C6    117.57  3.000
 SN7  H5    C5   C4    120.64  3.000
 SN7  C6    C5   C4    121.78  3.000
 SN7  N36   C6   C5    122.19  3.000
 SN7  N36   C6   C1    119.89  3.000
 SN7  C5    C6   C1    117.89  3.000
 SN7  C35   N7   C8    119.64  3.000
 SN7  C35   N7   C3    120.29  3.000
 SN7  C8    N7   C3    120.07  3.000
 SN7  H8    C8   C9    120.40  3.000
 SN7  H8    C8   N7    116.64  3.000
 SN7  C9    C8   N7    122.95  3.000
 SN7  H9    C9   C10   121.96  3.000
 SN7  H9    C9   C8    117.73  3.000
 SN7  C10   C9   C8    120.27  3.000
 SN7  N11   C10  C9    122.79  3.000
 SN7  N11   C10  C4    119.49  3.000
 SN7  C9    C10  C4    117.70  3.000
 SN7  HN1   N11  C12   114.42  3.000
 SN7  HN1   N11  C10   117.38  3.000
 SN7  C12   N11  C10   127.87  3.000
 SN7  C17   C12  C13   120.48  3.000
 SN7  C17   C12  N11   121.42  3.000
 SN7  C13   C12  N11   118.04  3.000
 SN7  H13   C13  C14   120.71  3.000
 SN7  H13   C13  C12   120.74  3.000
 SN7  C14   C13  C12   118.55  3.000
 SN7  H14   C14  C15   119.69  3.000
 SN7  H14   C14  C13   117.80  3.000
 SN7  C15   C14  C13   122.47  3.000
 SN7  C18   C15  C16   120.61  3.000
 SN7  C18   C15  C14   120.53  3.000
 SN7  C16   C15  C14   118.83  3.000
 SN7  N37   C16  C17   118.63  3.000
 SN7  N37   C16  C15   122.94  3.000
 SN7  C17   C16  C15   118.29  3.000
 SN7  H17   C17  C16   118.28  3.000
 SN7  H17   C17  C12   120.38  3.000
 SN7  C16   C17  C12   121.32  3.000
 SN7  N20   C18  O19   122.64  3.000
 SN7  N20   C18  C15   114.84  3.000
 SN7  O19   C18  C15   122.52  3.000
 SN7  HN2   N20  C21   114.58  3.000
 SN7  HN2   N20  C18   116.50  3.000
 SN7  C21   N20  C18   128.32  3.000
 SN7  C26   C21  C22   118.74  3.000
 SN7  C26   C21  N20   124.31  3.000
 SN7  C22   C21  N20   116.93  3.000
 SN7  H22   C22  C23   119.12  3.000
 SN7  H22   C22  C21   119.89  3.000
 SN7  C23   C22  C21   120.99  3.000
 SN7  H23   C23  C24   120.21  3.000
 SN7  H23   C23  C22   119.65  3.000
 SN7  C24   C23  C22   120.14  3.000
 SN7  N27   C24  C25   121.44  3.000
 SN7  N27   C24  C23   119.36  3.000
 SN7  C25   C24  C23   119.15  3.000
 SN7  H25   C25  C26   118.67  3.000
 SN7  H25   C25  C24   120.35  3.000
 SN7  C26   C25  C24   120.97  3.000
 SN7  H26   C26  C25   118.63  3.000
 SN7  H26   C26  C21   121.36  3.000
 SN7  C25   C26  C21   119.99  3.000
 SN7  HN7   N27  C28   116.76  3.000
 SN7  HN7   N27  C24   116.48  3.000
 SN7  C28   N27  C24   126.66  3.000
 SN7  C33   C28  C29   116.67  3.000
 SN7  C33   C28  N27   119.66  3.000
 SN7  C29   C28  N27   123.67  3.000
 SN7  H29   C29  C30   118.18  3.000
 SN7  H29   C29  C28   122.07  3.000
 SN7  C30   C29  C28   119.75  3.000
 SN7  H30   C30  N31   116.57  3.000
 SN7  H30   C30  C29   121.19  3.000
 SN7  N31   C30  C29   122.24  3.000
 SN7  C34   N31  C32   119.87  3.000
 SN7  C34   N31  C30   120.74  3.000
 SN7  C32   N31  C30   119.36  3.000
 SN7  H32   C32  C33   121.62  3.000
 SN7  H32   C32  N31   116.60  3.000
 SN7  C33   C32  N31   121.78  3.000
 SN7  H33   C33  C32   118.91  3.000
 SN7  H33   C33  C28   120.89  3.000
 SN7  C32   C33  C28   120.21  3.000
 SN7  H343  C34  H342  109.50  3.000
 SN7  H343  C34  H341  109.67  3.000
 SN7  H342  C34  H341  108.96  3.000
 SN7  H343  C34  N31   109.98  3.000
 SN7  H342  C34  N31   109.23  3.000
 SN7  H341  C34  N31   109.49  3.000
 SN7  H353  C35  H352  108.80  3.000
 SN7  H353  C35  H351  108.93  3.000
 SN7  H352  C35  H351  109.70  3.000
 SN7  H353  C35  N7    108.77  3.000
 SN7  H352  C35  N7    110.32  3.000
 SN7  H351  C35  N7    110.28  3.000
 SN7  H362  N36  H361  113.53  3.000
 SN7  H362  N36  C6    117.72  3.000
 SN7  H361  N36  C6    117.45  3.000
 SN7  H372  N37  H371  114.86  3.000
 SN7  H372  N37  C16   118.02  3.000
 SN7  H371  N37  C16   117.11  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
 SN7  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 SN7  CONST_02  N7    C3   C2   C1    180.00   0.0  0
 SN7  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 SN7  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 SN7  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 SN7  CONST_06  C10   C4   C3   C2    180.00   0.0  0
 SN7  CONST_07  C8    N7   C3   C2    180.00   0.0  0
 SN7  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 SN7  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 SN7  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 SN7  CONST_11  C9    C8   N7   C3      0.00   0.0  0
 SN7  CONST_12  C8    N7   C3   C4      0.00   0.0  0
 SN7  CONST_13  C8    C9   C10  C4      0.00   0.0  0
 SN7  CONST_14  N7    C3   C4   C5    180.00   0.0  0
 SN7  CONST_15  C9    C10  C4   C5    180.00   0.0  0
 SN7  CONST_16  C10   C4   C5   C6    180.00   0.0  0
 SN7  CONST_17  C10   C4   C3   N7      0.00   0.0  0
 SN7  CONST_18  C10   C9   C8   N7      0.00   0.0  0
 SN7  CONST_19  C15   C14  C13  C12     0.00   0.0  0
 SN7  CONST_20  C15   C16  C17  C12     0.00   0.0  0
 SN7  CONST_21  C16   C17  C12  C13     0.00   0.0  0
 SN7  CONST_22  C16   C15  C14  C13     0.00   0.0  0
 SN7  CONST_23  C17   C12  C13  C14     0.00   0.0  0
 SN7  CONST_24  C17   C16  C15  C14     0.00   0.0  0
 SN7  CONST_25  C24   C23  C22  C21     0.00   0.0  0
 SN7  CONST_26  C24   C25  C26  C21     0.00   0.0  0
 SN7  CONST_27  C25   C26  C21  C22     0.00   0.0  0
 SN7  CONST_28  C25   C24  C23  C22     0.00   0.0  0
 SN7  CONST_29  C26   C21  C22  C23     0.00   0.0  0
 SN7  CONST_30  C26   C25  C24  C23     0.00   0.0  0
 SN7  CONST_31  N31   C30  C29  C28     0.00   0.0  0
 SN7  CONST_32  N31   C32  C33  C28     0.00   0.0  0
 SN7  CONST_33  C32   C33  C28  C29     0.00   0.0  0
 SN7  CONST_34  C32   N31  C30  C29     0.00   0.0  0
 SN7  CONST_35  C33   C28  C29  C30     0.00   0.0  0
 SN7  CONST_36  C33   C32  N31  C30     0.00   0.0  0
 SN7  CONST_37  N36   C6   C1   C2    180.00   0.0  0
 SN7  CONST_38  C35   N7   C3   C2      0.00   0.0  0
 SN7  CONST_39  N11   C10  C4   C3    180.00   0.0  0
 SN7  CONST_40  C35   N7   C3   C4    180.00   0.0  0
 SN7  CONST_41  N36   C6   C5   C4    180.00   0.0  0
 SN7  CONST_42  N11   C10  C4   C5      0.00   0.0  0
 SN7  CONST_43  N11   C10  C9   C8    180.00   0.0  0
 SN7  CONST_44  C35   N7   C8   C9    180.00   0.0  0
 SN7  CONST_45  C14   C13  C12  N11   180.00   0.0  0
 SN7  CONST_46  C16   C17  C12  N11   180.00   0.0  0
 SN7  CONST_47  N37   C16  C17  C12   180.00   0.0  0
 SN7  CONST_48  C18   C15  C14  C13   180.00   0.0  0
 SN7  CONST_49  N37   C16  C15  C14   180.00   0.0  0
 SN7  CONST_50  C18   C15  C16  C17   180.00   0.0  0
 SN7  CONST_51  C23   C22  C21  N20   180.00   0.0  0
 SN7  CONST_52  C25   C26  C21  N20   180.00   0.0  0
 SN7  CONST_53  N27   C24  C23  C22   180.00   0.0  0
 SN7  CONST_54  N27   C24  C25  C26   180.00   0.0  0
 SN7  CONST_55  C30   C29  C28  N27   180.00   0.0  0
 SN7  CONST_56  C32   C33  C28  N27   180.00   0.0  0
 SN7  CONST_57  C34   N31  C30  C29   180.00   0.0  0
 SN7  CONST_58  C34   N31  C32  C33   180.00   0.0  0
 SN7  CONST_59  H5    C5   C6   C1    180.00   0.0  0
 SN7  CONST_60  H1    C1   C2   C3    180.00   0.0  0
 SN7  CONST_61  H8    C8   N7   C3    180.00   0.0  0
 SN7  CONST_62  H2    C2   C3   C4    180.00   0.0  0
 SN7  CONST_63  H9    C9   C10  C4    180.00   0.0  0
 SN7  CONST_64  H14   C14  C13  C12   180.00   0.0  0
 SN7  CONST_65  H17   C17  C12  C13   180.00   0.0  0
 SN7  CONST_66  H13   C13  C14  C15   180.00   0.0  0
 SN7  CONST_67  H23   C23  C22  C21   180.00   0.0  0
 SN7  CONST_68  H25   C25  C26  C21   180.00   0.0  0
 SN7  CONST_69  H26   C26  C21  C22   180.00   0.0  0
 SN7  CONST_70  H22   C22  C23  C24   180.00   0.0  0
 SN7  CONST_71  H30   C30  C29  C28   180.00   0.0  0
 SN7  CONST_72  H32   C32  C33  C28   180.00   0.0  0
 SN7  CONST_73  H33   C33  C28  C29   180.00   0.0  0
 SN7  CONST_74  H29   C29  C30  N31   180.00   0.0  0
 SN7  CONST_75  C21   N20  C18  C15   180.00   0.0  0
 SN7  CONST_80  H371  N37  C16  C15   180.00   0.0  0
 SN7  CONST_82  HN2   N20  C21  C22     0.00   0.0  0
 SN7  CONST_83  C21   N20  C18  O19     0.00   0.0  0
 SN7  Var_01    C12   N11  C10  C4    170.68  30.0  2
 SN7  Var_02    C13   C12  N11  C10   139.90  30.0  2
 SN7  Var_03    C28   N27  C24  C23   127.85  30.0  2
 SN7  Var_04    C29   C28  N27  C24    -3.65  30.0  2
 SN7  Var_05    O19   C18  C15  C14  -148.21  30.0  2
 SN7  Var_06    H351  C35  N7   C3    -62.45  30.0  2
 SN7  Var_07    H341  C34  N31  C30  -139.41  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
 SN7  plan-1  N11   0.020
 SN7  plan-1  C12   0.020
 SN7  plan-1  C13   0.020
 SN7  plan-1  C14   0.020
 SN7  plan-1  C15   0.020
 SN7  plan-1  C16   0.020
 SN7  plan-1  C17   0.020
 SN7  plan-1  C18   0.020
 SN7  plan-1  N37   0.020
 SN7  plan-1  H13   0.020
 SN7  plan-1  H14   0.020
 SN7  plan-1  H17   0.020
 SN7  plan-2  N20   0.020
 SN7  plan-2  C21   0.020
 SN7  plan-2  C22   0.020
 SN7  plan-2  C23   0.020
 SN7  plan-2  C24   0.020
 SN7  plan-2  C25   0.020
 SN7  plan-2  C26   0.020
 SN7  plan-2  N27   0.020
 SN7  plan-2  H22   0.020
 SN7  plan-2  H23   0.020
 SN7  plan-2  H25   0.020
 SN7  plan-2  H26   0.020
 SN7  plan-3  N27   0.020
 SN7  plan-3  C28   0.020
 SN7  plan-3  C29   0.020
 SN7  plan-3  C30   0.020
 SN7  plan-3  N31   0.020
 SN7  plan-3  C32   0.020
 SN7  plan-3  C33   0.020
 SN7  plan-3  C34   0.020
 SN7  plan-3  H29   0.020
 SN7  plan-3  H30   0.020
 SN7  plan-3  H32   0.020
 SN7  plan-3  H33   0.020
 SN7  plan-4  C1    0.020
 SN7  plan-4  C2    0.020
 SN7  plan-4  C3    0.020
 SN7  plan-4  C4    0.020
 SN7  plan-4  C5    0.020
 SN7  plan-4  C6    0.020
 SN7  plan-4  N7    0.020
 SN7  plan-4  C8    0.020
 SN7  plan-4  C9    0.020
 SN7  plan-4  C10   0.020
 SN7  plan-4  N11   0.020
 SN7  plan-4  C35   0.020
 SN7  plan-4  N36   0.020
 SN7  plan-4  H1    0.020
 SN7  plan-4  H2    0.020
 SN7  plan-4  H5    0.020
 SN7  plan-4  H8    0.020
 SN7  plan-4  H9    0.020
 SN7  plan-5  C15   0.020
 SN7  plan-5  C18   0.020
 SN7  plan-5  O19   0.020
 SN7  plan-5  N20   0.020
 SN7  plan-5  C21   0.020
 SN7  plan-5  HN2   0.020
 SN7  plan-6  C6    0.020
 SN7  plan-6  N36   0.020
 SN7  plan-6  H361  0.020
 SN7  plan-6  H362  0.020
 SN7  plan-7  C16   0.020
 SN7  plan-7  N37   0.020
 SN7  plan-7  H371  0.020
 SN7  plan-7  H372  0.020

