# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:15:23 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)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
 SN6  SN6  1-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium  ligand  62  35  .  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_SN6
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
 SN6  C1    C  CR16  0  -0.238   -9.8697   0.5824  -1.0982
 SN6  C2    C  CR16  0  -0.307   -9.5093  -0.5048  -0.3426
 SN6  C3    C  CR66  0   0.388   -8.1737  -0.6730   0.0550
 SN6  C4    C  CR66  0   0.001   -7.2029   0.2837  -0.3158
 SN6  C5    C  CR16  0  -0.306   -7.6091   1.3765  -1.1052
 SN6  C6    C  CR16  0  -0.234   -8.9158   1.5288  -1.4887
 SN6  N7    N  NR6   1  -0.523   -7.8053  -1.7701   0.7997
 SN6  C8    C  CR16  0   0.052   -6.5366  -1.9293   1.1663
 SN6  C9    C  CR16  0  -0.435   -5.5419  -1.0439   0.8471
 SN6  C10   C  CR6   0   0.517   -5.8389   0.1021   0.1081
 SN6  N11   N  NH1   0  -0.773   -4.9148   1.0248  -0.1904
 SN6  C12   C  CR6   0   0.317   -3.5288   0.9299   0.0291
 SN6  C13   C  CR16  0  -0.290   -2.8680   2.0062   0.6133
 SN6  C14   C  CR16  0  -0.256   -1.5022   1.9483   0.8179
 SN6  C15   C  CR6   0  -0.043   -0.7724   0.8252   0.4344
 SN6  C16   C  CR16  0  -0.286   -1.4430  -0.2429  -0.1572
 SN6  C17   C  CR16  0  -0.276   -2.8100  -0.1915  -0.3692
 SN6  C18   C  C     0   0.535    0.6910   0.8055   0.7326
 SN6  O19   O  O     0  -0.454    1.1506   1.4601   1.6514
 SN6  N20   N  NH1   0  -0.761    1.4372   0.0244  -0.0891
 SN6  C21   C  CR6   0   0.388    2.7993  -0.2741  -0.0202
 SN6  C22   C  CR16  0  -0.353    3.3023  -1.1268  -1.0066
 SN6  C23   C  CR16  0  -0.275    4.6352  -1.4871  -1.0236
 SN6  C24   C  CR6   0   0.280    5.4977  -1.0168  -0.0401
 SN6  C25   C  CR16  0  -0.273    5.0006  -0.1828   0.9520
 SN6  C26   C  CR16  0  -0.311    3.6689   0.2026   0.9622
 SN6  N27   N  NH1   0  -0.759    6.8446  -1.4386  -0.0388
 SN6  C28   C  CR6   0   0.511    7.9258  -0.6528   0.0041
 SN6  C29   C  CR16  0  -0.414    7.8689   0.7556  -0.0600
 SN6  C30   C  CR16  0   0.080    9.0213   1.4816  -0.0120
 SN6  N31   N  NR6   1  -0.447   10.2297   0.9021   0.1002
 SN6  C32   C  CR16  0   0.083   10.3160  -0.4414   0.1478
 SN6  C33   C  CR16  0  -0.433    9.2104  -1.2323   0.1015
 SN6  C34   C  CH3   0  -0.529   11.4415   1.7199   0.1069
 SN6  C35   C  CH3   0  -0.554   -8.8002  -2.7625   1.1988
 SN6  H1    H  HCR6  0   0.287  -10.9017   0.6995  -1.3991
 SN6  H2    H  HCR6  0   0.308  -10.2641  -1.2247  -0.0639
 SN6  H5    H  HCR6  0   0.269   -6.8940   2.1150  -1.4407
 SN6  H6    H  HCR6  0   0.284   -9.2051   2.3750  -2.0957
 SN6  H8    H  HCR6  0   0.342   -6.3130  -2.8049   1.7574
 SN6  H9    H  HCR6  0   0.323   -4.5505  -1.2472   1.2191
 SN6  HN1   H  HNH1  0   0.433   -5.2345   1.9247  -0.5135
 SN6  H13   H  HCR6  0   0.286   -3.4247   2.8827   0.9192
 SN6  H14   H  HCR6  0   0.274   -1.0026   2.7865   1.2840
 SN6  H16   H  HCR6  0   0.271   -0.9205  -1.1435  -0.4527
 SN6  H17   H  HCR6  0   0.300   -3.3061  -1.0236  -0.8503
 SN6  HN2   H  HNH1  0   0.425    0.9649  -0.3790  -0.8836
 SN6  H22   H  HCR6  0   0.281    2.6430  -1.5130  -1.7747
 SN6  H23   H  HCR6  0   0.279    5.0039  -2.1398  -1.8044
 SN6  H25   H  HCR6  0   0.285    5.6482   0.1714   1.7442
 SN6  H26   H  HCR6  0   0.290    3.3238   0.8539   1.7470
 SN6  HN7   H  HNH1  0   0.424    7.0054  -2.4342  -0.0941
 SN6  H29   H  HCR6  0   0.318    6.9344   1.2869  -0.1575
 SN6  H30   H  HCR6  0   0.339    9.0056   2.5601  -0.0649
 SN6  H32   H  HCR6  0   0.339   11.3080  -0.8595   0.2326
 SN6  H33   H  HCR6  0   0.315    9.3321  -2.3052   0.1495
 SN6  H341  H  HCH3  0   0.286   11.7801   1.8911  -0.9123
 SN6  H342  H  HCH3  0   0.281   11.2320   2.6711   0.5861
 SN6  H343  H  HCH3  0   0.281   12.2176   1.2078   0.6664
 SN6  H351  H  HCH3  0   0.284   -9.5632  -2.3022   1.8222
 SN6  H352  H  HCH3  0   0.284   -9.2625  -3.2096   0.3222
 SN6  H353  H  HCH3  0   0.290   -8.3058  -3.5409   1.7692

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
 SN6  C1   C2    aromatic  1.372  0.020  1.372
 SN6  C1   C6    aromatic  1.399  0.020  1.399
 SN6  C1   H1    single    0.930  0.020  1.080
 SN6  C2   C3    aromatic  1.404  0.020  1.404
 SN6  C2   H2    single    0.930  0.020  1.080
 SN6  C3   C4    aromatic  1.413  0.020  1.413
 SN6  C3   N7    aromatic  1.376  0.020  1.376
 SN6  C4   C5    aromatic  1.408  0.020  1.408
 SN6  C4   C10   aromatic  1.440  0.020  1.440
 SN6  C5   C6    aromatic  1.370  0.020  1.370
 SN6  C5   H5    single    0.930  0.020  1.080
 SN6  C6   H6    single    0.930  0.020  1.080
 SN6  N7   C8    aromatic  1.330  0.020  1.330
 SN6  N7   C35   single    1.461  0.020  1.461
 SN6  C8   C9    aromatic  1.369  0.020  1.369
 SN6  C8   H8    single    0.930  0.020  1.080
 SN6  C9   C10   aromatic  1.396  0.020  1.396
 SN6  C9   H9    single    0.930  0.020  1.080
 SN6  C10  N11   single    1.340  0.020  1.340
 SN6  N11  C12   single    1.407  0.020  1.407
 SN6  N11  HN1   single    0.860  0.020  1.020
 SN6  C12  C13   aromatic  1.392  0.020  1.392
 SN6  C12  C17   aromatic  1.390  0.020  1.390
 SN6  C13  C14   aromatic  1.382  0.020  1.382
 SN6  C13  H13   single    0.930  0.020  1.080
 SN6  C14  C15   aromatic  1.393  0.020  1.393
 SN6  C14  H14   single    0.930  0.020  1.080
 SN6  C15  C16   aromatic  1.393  0.020  1.393
 SN6  C15  C18   single    1.494  0.020  1.494
 SN6  C16  C17   aromatic  1.384  0.020  1.384
 SN6  C16  H16   single    0.930  0.020  1.080
 SN6  C17  H17   single    0.930  0.020  1.080
 SN6  C18  O19   double    1.218  0.020  1.218
 SN6  C18  N20   single    1.357  0.020  1.357
 SN6  N20  C21   single    1.396  0.020  1.396
 SN6  N20  HN2   single    0.860  0.020  1.020
 SN6  C21  C22   aromatic  1.398  0.020  1.398
 SN6  C21  C26   aromatic  1.396  0.020  1.396
 SN6  C22  C23   aromatic  1.381  0.020  1.381
 SN6  C22  H22   single    0.930  0.020  1.080
 SN6  C23  C24   aromatic  1.390  0.020  1.390
 SN6  C23  H23   single    0.930  0.020  1.080
 SN6  C24  C25   aromatic  1.388  0.020  1.388
 SN6  C24  N27   single    1.411  0.020  1.411
 SN6  C25  C26   aromatic  1.386  0.020  1.386
 SN6  C25  H25   single    0.930  0.020  1.080
 SN6  C26  H26   single    0.930  0.020  1.080
 SN6  N27  C28   single    1.337  0.020  1.337
 SN6  N27  HN7   single    0.860  0.020  1.020
 SN6  C28  C29   aromatic  1.411  0.020  1.411
 SN6  C28  C33   aromatic  1.413  0.020  1.413
 SN6  C29  C30   aromatic  1.363  0.020  1.363
 SN6  C29  H29   single    0.930  0.020  1.080
 SN6  C30  N31   aromatic  1.345  0.020  1.345
 SN6  C30  H30   single    0.930  0.020  1.080
 SN6  N31  C32   aromatic  1.347  0.020  1.347
 SN6  N31  C34   single    1.462  0.020  1.462
 SN6  C32  C33   aromatic  1.360  0.020  1.360
 SN6  C32  H32   single    0.930  0.020  1.080
 SN6  C33  H33   single    0.930  0.020  1.080
 SN6  C34  H341  single    0.970  0.020  1.090
 SN6  C34  H342  single    0.970  0.020  1.090
 SN6  C34  H343  single    0.970  0.020  1.090
 SN6  C35  H351  single    0.970  0.020  1.090
 SN6  C35  H352  single    0.970  0.020  1.090
 SN6  C35  H353  single    0.970  0.020  1.090

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
 SN6  H1    C1   C6    119.98  3.000
 SN6  H1    C1   C2    119.33  3.000
 SN6  C6    C1   C2    120.69  3.000
 SN6  H2    C2   C3    120.81  3.000
 SN6  H2    C2   C1    119.13  3.000
 SN6  C3    C2   C1    120.06  3.000
 SN6  N7    C3   C4    119.86  3.000
 SN6  N7    C3   C2    120.24  3.000
 SN6  C4    C3   C2    119.90  3.000
 SN6  C10   C4   C5    122.43  3.000
 SN6  C10   C4   C3    119.23  3.000
 SN6  C5    C4   C3    118.33  3.000
 SN6  H5    C5   C6    117.89  3.000
 SN6  H5    C5   C4    120.88  3.000
 SN6  C6    C5   C4    121.22  3.000
 SN6  H6    C6   C5    119.96  3.000
 SN6  H6    C6   C1    120.25  3.000
 SN6  C5    C6   C1    119.78  3.000
 SN6  C35   N7   C8    119.54  3.000
 SN6  C35   N7   C3    120.47  3.000
 SN6  C8    N7   C3    119.99  3.000
 SN6  H8    C8   C9    120.10  3.000
 SN6  H8    C8   N7    116.44  3.000
 SN6  C9    C8   N7    123.45  3.000
 SN6  H9    C9   C10   122.22  3.000
 SN6  H9    C9   C8    117.74  3.000
 SN6  C10   C9   C8    119.98  3.000
 SN6  N11   C10  C9    122.46  3.000
 SN6  N11   C10  C4    120.07  3.000
 SN6  C9    C10  C4    117.46  3.000
 SN6  HN1   N11  C12   115.01  3.000
 SN6  HN1   N11  C10   117.87  3.000
 SN6  C12   N11  C10   126.77  3.000
 SN6  C17   C12  C13   119.91  3.000
 SN6  C17   C12  N11   121.28  3.000
 SN6  C13   C12  N11   118.77  3.000
 SN6  H13   C13  C14   120.01  3.000
 SN6  H13   C13  C12   120.05  3.000
 SN6  C14   C13  C12   119.94  3.000
 SN6  H14   C14  C15   120.10  3.000
 SN6  H14   C14  C13   119.20  3.000
 SN6  C15   C14  C13   120.70  3.000
 SN6  C18   C15  C16   123.12  3.000
 SN6  C18   C15  C14   117.96  3.000
 SN6  C16   C15  C14   118.87  3.000
 SN6  H16   C16  C17   117.76  3.000
 SN6  H16   C16  C15   121.44  3.000
 SN6  C17   C16  C15   120.80  3.000
 SN6  H17   C17  C16   119.51  3.000
 SN6  H17   C17  C12   120.72  3.000
 SN6  C16   C17  C12   119.78  3.000
 SN6  N20   C18  O19   123.95  3.000
 SN6  N20   C18  C15   115.17  3.000
 SN6  O19   C18  C15   120.88  3.000
 SN6  HN2   N20  C21   114.23  3.000
 SN6  HN2   N20  C18   116.72  3.000
 SN6  C21   N20  C18   129.01  3.000
 SN6  C26   C21  C22   118.74  3.000
 SN6  C26   C21  N20   124.72  3.000
 SN6  C22   C21  N20   116.53  3.000
 SN6  H22   C22  C23   119.05  3.000
 SN6  H22   C22  C21   119.93  3.000
 SN6  C23   C22  C21   121.02  3.000
 SN6  H23   C23  C24   120.20  3.000
 SN6  H23   C23  C22   119.67  3.000
 SN6  C24   C23  C22   120.13  3.000
 SN6  N27   C24  C25   121.38  3.000
 SN6  N27   C24  C23   119.45  3.000
 SN6  C25   C24  C23   119.12  3.000
 SN6  H25   C25  C26   118.57  3.000
 SN6  H25   C25  C24   120.34  3.000
 SN6  C26   C25  C24   121.08  3.000
 SN6  H26   C26  C25   118.78  3.000
 SN6  H26   C26  C21   121.33  3.000
 SN6  C25   C26  C21   119.89  3.000
 SN6  HN7   N27  C28   116.89  3.000
 SN6  HN7   N27  C24   116.51  3.000
 SN6  C28   N27  C24   126.58  3.000
 SN6  C33   C28  C29   116.69  3.000
 SN6  C33   C28  N27   119.76  3.000
 SN6  C29   C28  N27   123.54  3.000
 SN6  H29   C29  C30   118.23  3.000
 SN6  H29   C29  C28   122.03  3.000
 SN6  C30   C29  C28   119.74  3.000
 SN6  H30   C30  N31   116.58  3.000
 SN6  H30   C30  C29   121.19  3.000
 SN6  N31   C30  C29   122.22  3.000
 SN6  C34   N31  C32   120.30  3.000
 SN6  C34   N31  C30   120.28  3.000
 SN6  C32   N31  C30   119.36  3.000
 SN6  H32   C32  C33   121.62  3.000
 SN6  H32   C32  N31   116.60  3.000
 SN6  C33   C32  N31   121.78  3.000
 SN6  H33   C33  C32   118.96  3.000
 SN6  H33   C33  C28   120.84  3.000
 SN6  C32   C33  C28   120.20  3.000
 SN6  H343  C34  H342  108.90  3.000
 SN6  H343  C34  H341  109.56  3.000
 SN6  H342  C34  H341  109.63  3.000
 SN6  H343  C34  N31   109.34  3.000
 SN6  H342  C34  N31   109.40  3.000
 SN6  H341  C34  N31   109.99  3.000
 SN6  H353  C35  H352  108.83  3.000
 SN6  H353  C35  H351  108.80  3.000
 SN6  H352  C35  H351  109.75  3.000
 SN6  H353  C35  N7    108.72  3.000
 SN6  H352  C35  N7    110.40  3.000
 SN6  H351  C35  N7    110.30  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
 SN6  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 SN6  CONST_02  N7    C3   C2   C1    180.00   0.0  0
 SN6  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 SN6  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 SN6  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 SN6  CONST_06  C10   C4   C3   C2    180.00   0.0  0
 SN6  CONST_07  C8    N7   C3   C2    180.00   0.0  0
 SN6  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 SN6  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 SN6  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 SN6  CONST_11  C9    C8   N7   C3      0.00   0.0  0
 SN6  CONST_12  C8    N7   C3   C4      0.00   0.0  0
 SN6  CONST_13  C8    C9   C10  C4      0.00   0.0  0
 SN6  CONST_14  N7    C3   C4   C5    180.00   0.0  0
 SN6  CONST_15  C9    C10  C4   C5    180.00   0.0  0
 SN6  CONST_16  C10   C4   C5   C6    180.00   0.0  0
 SN6  CONST_17  C10   C4   C3   N7      0.00   0.0  0
 SN6  CONST_18  C10   C9   C8   N7      0.00   0.0  0
 SN6  CONST_19  C15   C14  C13  C12     0.00   0.0  0
 SN6  CONST_20  C15   C16  C17  C12     0.00   0.0  0
 SN6  CONST_21  C16   C17  C12  C13     0.00   0.0  0
 SN6  CONST_22  C16   C15  C14  C13     0.00   0.0  0
 SN6  CONST_23  C17   C12  C13  C14     0.00   0.0  0
 SN6  CONST_24  C17   C16  C15  C14     0.00   0.0  0
 SN6  CONST_25  C24   C23  C22  C21     0.00   0.0  0
 SN6  CONST_26  C24   C25  C26  C21     0.00   0.0  0
 SN6  CONST_27  C25   C26  C21  C22     0.00   0.0  0
 SN6  CONST_28  C25   C24  C23  C22     0.00   0.0  0
 SN6  CONST_29  C26   C21  C22  C23     0.00   0.0  0
 SN6  CONST_30  C26   C25  C24  C23     0.00   0.0  0
 SN6  CONST_31  N31   C30  C29  C28     0.00   0.0  0
 SN6  CONST_32  N31   C32  C33  C28     0.00   0.0  0
 SN6  CONST_33  C32   C33  C28  C29     0.00   0.0  0
 SN6  CONST_34  C32   N31  C30  C29     0.00   0.0  0
 SN6  CONST_35  C33   C28  C29  C30     0.00   0.0  0
 SN6  CONST_36  C33   C32  N31  C30     0.00   0.0  0
 SN6  CONST_37  C35   N7   C3   C2      0.00   0.0  0
 SN6  CONST_38  N11   C10  C4   C3    180.00   0.0  0
 SN6  CONST_39  C35   N7   C3   C4    180.00   0.0  0
 SN6  CONST_40  N11   C10  C4   C5      0.00   0.0  0
 SN6  CONST_41  N11   C10  C9   C8    180.00   0.0  0
 SN6  CONST_42  C35   N7   C8   C9    180.00   0.0  0
 SN6  CONST_43  C14   C13  C12  N11   180.00   0.0  0
 SN6  CONST_44  C16   C17  C12  N11   180.00   0.0  0
 SN6  CONST_45  C18   C15  C14  C13   180.00   0.0  0
 SN6  CONST_46  C18   C15  C16  C17   180.00   0.0  0
 SN6  CONST_47  C23   C22  C21  N20   180.00   0.0  0
 SN6  CONST_48  C25   C26  C21  N20   180.00   0.0  0
 SN6  CONST_49  N27   C24  C23  C22   180.00   0.0  0
 SN6  CONST_50  N27   C24  C25  C26   180.00   0.0  0
 SN6  CONST_51  C30   C29  C28  N27   180.00   0.0  0
 SN6  CONST_52  C32   C33  C28  N27   180.00   0.0  0
 SN6  CONST_53  C34   N31  C30  C29   180.00   0.0  0
 SN6  CONST_54  C34   N31  C32  C33   180.00   0.0  0
 SN6  CONST_55  H5    C5   C6   C1    180.00   0.0  0
 SN6  CONST_56  H6    C6   C1   C2    180.00   0.0  0
 SN6  CONST_57  H1    C1   C2   C3    180.00   0.0  0
 SN6  CONST_58  H8    C8   N7   C3    180.00   0.0  0
 SN6  CONST_59  H2    C2   C3   C4    180.00   0.0  0
 SN6  CONST_60  H9    C9   C10  C4    180.00   0.0  0
 SN6  CONST_61  H14   C14  C13  C12   180.00   0.0  0
 SN6  CONST_62  H16   C16  C17  C12   180.00   0.0  0
 SN6  CONST_63  H17   C17  C12  C13   180.00   0.0  0
 SN6  CONST_64  H13   C13  C14  C15   180.00   0.0  0
 SN6  CONST_65  H23   C23  C22  C21   180.00   0.0  0
 SN6  CONST_66  H25   C25  C26  C21   180.00   0.0  0
 SN6  CONST_67  H26   C26  C21  C22   180.00   0.0  0
 SN6  CONST_68  H22   C22  C23  C24   180.00   0.0  0
 SN6  CONST_69  H30   C30  C29  C28   180.00   0.0  0
 SN6  CONST_70  H32   C32  C33  C28   180.00   0.0  0
 SN6  CONST_71  H33   C33  C28  C29   180.00   0.0  0
 SN6  CONST_72  H29   C29  C30  N31   180.00   0.0  0
 SN6  CONST_73  C21   N20  C18  C15   180.00   0.0  0
 SN6  CONST_74  C22   C21  N20  C18   180.00   0.0  0
 SN6  CONST_75  C26   C21  N20  C18     0.00   0.0  0
 SN6  CONST_76  HN2   N20  C21  C22     0.00   0.0  0
 SN6  CONST_77  C21   N20  C18  O19     0.00   0.0  0
 SN6  Var_01    C12   N11  C10  C4   -172.99  30.0  2
 SN6  Var_02    C13   C12  N11  C10  -132.98  30.0  2
 SN6  Var_03    C28   N27  C24  C23   127.96  30.0  2
 SN6  Var_04    C29   C28  N27  C24    -5.64  30.0  2
 SN6  Var_05    O19   C18  C15  C14    25.57  30.0  2
 SN6  Var_06    H351  C35  N7   C3    -61.07  30.0  2
 SN6  Var_07    H341  C34  N31  C30   -87.27  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
 SN6  plan-1  N11  0.020
 SN6  plan-1  C12  0.020
 SN6  plan-1  C13  0.020
 SN6  plan-1  C14  0.020
 SN6  plan-1  C15  0.020
 SN6  plan-1  C16  0.020
 SN6  plan-1  C17  0.020
 SN6  plan-1  C18  0.020
 SN6  plan-1  H13  0.020
 SN6  plan-1  H14  0.020
 SN6  plan-1  H16  0.020
 SN6  plan-1  H17  0.020
 SN6  plan-2  N20  0.020
 SN6  plan-2  C21  0.020
 SN6  plan-2  C22  0.020
 SN6  plan-2  C23  0.020
 SN6  plan-2  C24  0.020
 SN6  plan-2  C25  0.020
 SN6  plan-2  C26  0.020
 SN6  plan-2  N27  0.020
 SN6  plan-2  H22  0.020
 SN6  plan-2  H23  0.020
 SN6  plan-2  H25  0.020
 SN6  plan-2  H26  0.020
 SN6  plan-3  N27  0.020
 SN6  plan-3  C28  0.020
 SN6  plan-3  C29  0.020
 SN6  plan-3  C30  0.020
 SN6  plan-3  N31  0.020
 SN6  plan-3  C32  0.020
 SN6  plan-3  C33  0.020
 SN6  plan-3  C34  0.020
 SN6  plan-3  H29  0.020
 SN6  plan-3  H30  0.020
 SN6  plan-3  H32  0.020
 SN6  plan-3  H33  0.020
 SN6  plan-4  C1   0.020
 SN6  plan-4  C2   0.020
 SN6  plan-4  C3   0.020
 SN6  plan-4  C4   0.020
 SN6  plan-4  C5   0.020
 SN6  plan-4  C6   0.020
 SN6  plan-4  N7   0.020
 SN6  plan-4  C8   0.020
 SN6  plan-4  C9   0.020
 SN6  plan-4  C10  0.020
 SN6  plan-4  N11  0.020
 SN6  plan-4  C35  0.020
 SN6  plan-4  H1   0.020
 SN6  plan-4  H2   0.020
 SN6  plan-4  H5   0.020
 SN6  plan-4  H6   0.020
 SN6  plan-4  H8   0.020
 SN6  plan-4  H9   0.020
 SN6  plan-5  C15  0.020
 SN6  plan-5  C18  0.020
 SN6  plan-5  O19  0.020
 SN6  plan-5  N20  0.020
 SN6  plan-5  C21  0.020
 SN6  plan-5  HN2  0.020

