# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 18:09:49 2021
#   Inital geometry file: a 179 line input string
#   Ligand name: N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3)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
 U7A  U7A  N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide  ligand  71  37  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U7A
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
 U7A  C01   C  CR16  0  -0.204  -25.2192   2.8127  15.8825
 U7A  C02   C  CR16  0  -0.298  -24.3562   3.5690  15.1086
 U7A  C03   C  CR6   0   0.141  -24.8074   4.2277  13.9657
 U7A  C04   C  CR16  0  -0.291  -26.1508   4.1177  13.6153
 U7A  C05   C  CR16  0  -0.218  -27.0309   3.3701  14.3813
 U7A  C06   C  CR6   0  -0.223  -26.5542   2.7204  15.5103
 U7A  C07   C  CH2   0  -0.520  -23.8864   5.0939  13.1591
 U7A  C08   C  CH2   0  -0.310  -23.9990   6.5546  13.6088
 U7A  C10   C  C     0   0.553  -23.6005   7.9584  11.6892
 U7A  C11   C  CH2   0  -0.334  -21.8147   7.6733  13.4034
 U7A  C13   C  CH2   0  -0.451  -22.6505   8.8304  10.8692
 U7A  C15   C  CH2   0  -0.527  -21.8168   8.6410  14.5953
 U7A  C16   C  CR6   0   0.124  -22.4522   9.9689  14.2932
 U7A  C17   C  CR16  0  -0.297  -23.8237  10.1513  14.4647
 U7A  C18   C  CR16  0  -0.240  -24.4266  11.3641  14.1603
 U7A  C19   C  CR16  0  -0.250  -23.6662  12.4203  13.6774
 U7A  C20   C  CR16  0  -0.240  -22.2975  12.2553  13.5138
 U7A  C21   C  CR16  0  -0.308  -21.6978  11.0398  13.8182
 U7A  C22   C  CH2   0  -0.275  -23.9286  10.8135  10.5509
 U7A  C23   C  CH2   0  -0.287  -22.5861   9.9401   8.7381
 U7A  C24   C  CH2   0  -0.546  -22.6315   8.7687   7.7504
 U7A  C25   C  CH2   0  -0.522  -25.1599  11.3714   9.8427
 U7A  C26   C  CR6   0   0.131  -25.6794  12.5608  10.6014
 U7A  C27   C  CR16  0  -0.300  -25.1242  13.8238  10.4064
 U7A  C28   C  CR16  0  -0.243  -25.5380  14.9105  11.1644
 U7A  C29   C  CR16  0  -0.274  -26.5187  14.7492  12.1351
 U7A  C30   C  CR16  0  -0.241  -27.0832  13.4963  12.3356
 U7A  C31   C  CR16  0  -0.300  -26.6635  12.4129  11.5751
 U7A  C36   C  CSP   0   0.118  -21.8392   9.0363   6.5615
 U7A  N09   N  NT    0  -0.452  -23.1351   7.4383  12.8505
 U7A  N14   N  NT    0  -0.406  -23.3730   9.6326   9.9119
 U7A  N35   N  NC2   0  -0.887  -27.2826   0.2269  16.0072
 U7A  N37   N  NS    0  -0.277  -21.2017   9.2616   5.6304
 U7A  O12   O  O     0  -0.483  -24.7251   7.7123  11.2850
 U7A  O33   O  OS    0  -0.668  -27.2477   1.8326  17.8978
 U7A  O34   O  OS    0  -0.653  -29.0188   2.1471  16.1596
 U7A  S32   S  S     0   1.360  -27.6567   1.7593  16.5023
 U7A  H011  H  HCR6  0   0.283  -24.8499   2.3062  16.7642
 U7A  H021  H  HCR6  0   0.265  -23.3151   3.6455  15.3973
 U7A  H041  H  HCR6  0   0.264  -26.5167   4.6248  12.7307
 U7A  H051  H  HCR6  0   0.282  -28.0710   3.3000  14.0943
 U7A  H071  H  HCH2  0   0.263  -24.1417   5.0241  12.1003
 U7A  H072  H  HCH2  0   0.255  -22.8544   4.7523  13.2689
 U7A  H082  H  HCH2  0   0.260  -23.7308   6.6342  14.6640
 U7A  H081  H  HCH2  0   0.261  -25.0322   6.8900  13.5229
 U7A  H111  H  HCH2  0   0.265  -21.3992   6.7167  13.7304
 U7A  H112  H  HCH2  0   0.271  -21.1410   8.0327  12.6298
 U7A  H132  H  HCH2  0   0.286  -21.9648   8.1489  10.3535
 U7A  H131  H  HCH2  0   0.255  -22.0236   9.4576  11.5147
 U7A  H152  H  HCH2  0   0.253  -22.3292   8.1724  15.4390
 U7A  H151  H  HCH2  0   0.261  -20.7781   8.7755  14.9058
 U7A  H171  H  HCR6  0   0.245  -24.4267   9.3359  14.8478
 U7A  H181  H  HCR6  0   0.246  -25.4943  11.4834  14.2910
 U7A  H191  H  HCR6  0   0.253  -24.1420  13.3571  13.4157
 U7A  H201  H  HCR6  0   0.248  -21.6939  13.0742  13.1429
 U7A  H211  H  HCR6  0   0.247  -20.6281  10.9225  13.6846
 U7A  H222  H  HCH2  0   0.213  -23.1731  11.6061  10.6650
 U7A  H221  H  HCH2  0   0.259  -24.2222  10.5487  11.5671
 U7A  H231  H  HCH2  0   0.233  -21.5417  10.1878   8.9770
 U7A  H232  H  HCH2  0   0.260  -23.0068  10.8171   8.2453
 U7A  H242  H  HCH2  0   0.308  -23.6619   8.5775   7.4477
 U7A  H241  H  HCH2  0   0.305  -22.2501   7.8508   8.2016
 U7A  H252  H  HCH2  0   0.242  -25.9165  10.5860   9.7865
 U7A  H251  H  HCH2  0   0.241  -24.9203  11.6594   8.8156
 U7A  H271  H  HCR6  0   0.242  -24.3548  13.9573   9.6540
 U7A  H281  H  HCR6  0   0.251  -25.0947  15.8843  10.9979
 U7A  H291  H  HCR6  0   0.251  -26.8427  15.5942  12.7291
 U7A  H301  H  HCR6  0   0.251  -27.8507  13.3630  13.0875
 U7A  H311  H  HCR6  0   0.242  -27.1043  11.4369  11.7447
 U7A  H351  H  HNC2  0   0.419  -27.6131  -0.4655  16.6736
 U7A  H352  H  HNC2  0   0.415  -27.6425   0.0174  15.0815

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
 U7A  N37  C36   triple    1.151  0.020  1.151
 U7A  C36  C24   single    1.454  0.020  1.454
 U7A  C24  C23   single    1.533  0.020  1.533
 U7A  C23  N14   single    1.446  0.020  1.446
 U7A  C25  C26   single    1.503  0.020  1.503
 U7A  C25  C22   single    1.526  0.020  1.526
 U7A  N14  C22   single    1.453  0.020  1.453
 U7A  N14  C13   single    1.443  0.020  1.443
 U7A  C26  C31   aromatic  1.392  0.020  1.392
 U7A  C26  C27   aromatic  1.393  0.020  1.393
 U7A  C31  C30   aromatic  1.389  0.020  1.389
 U7A  C27  C28   aromatic  1.388  0.020  1.388
 U7A  C30  C29   aromatic  1.389  0.020  1.389
 U7A  C13  C10   single    1.528  0.020  1.528
 U7A  C28  C29   aromatic  1.389  0.020  1.389
 U7A  O12  C10   double    1.220  0.020  1.220
 U7A  C10  N09   single    1.355  0.020  1.355
 U7A  N09  C11   single    1.451  0.020  1.451
 U7A  N09  C08   single    1.450  0.020  1.450
 U7A  C07  C08   single    1.533  0.020  1.533
 U7A  C07  C03   single    1.500  0.020  1.500
 U7A  C20  C19   aromatic  1.388  0.020  1.388
 U7A  C20  C21   aromatic  1.389  0.020  1.389
 U7A  C19  C18   aromatic  1.388  0.020  1.388
 U7A  C11  C15   single    1.535  0.020  1.535
 U7A  C21  C16   aromatic  1.393  0.020  1.393
 U7A  C18  C17   aromatic  1.388  0.020  1.388
 U7A  C03  C04   aromatic  1.393  0.020  1.393
 U7A  C03  C02   aromatic  1.394  0.020  1.394
 U7A  C17  C16   aromatic  1.394  0.020  1.394
 U7A  C16  C15   single    1.503  0.020  1.503
 U7A  C04  C05   aromatic  1.386  0.020  1.386
 U7A  C02  C01   aromatic  1.384  0.020  1.384
 U7A  C05  C06   aromatic  1.387  0.020  1.387
 U7A  C01  C06   aromatic  1.389  0.020  1.389
 U7A  C06  S32   single    1.767  0.020  1.767
 U7A  N35  S32   single    1.653  0.020  1.653
 U7A  O34  S32   double    1.457  0.020  1.457
 U7A  S32  O33   double    1.456  0.020  1.456
 U7A  C01  H011  single    0.930  0.020  1.080
 U7A  C02  H021  single    0.930  0.020  1.080
 U7A  C04  H041  single    0.930  0.020  1.080
 U7A  C05  H051  single    0.930  0.020  1.080
 U7A  C07  H071  single    0.970  0.020  1.090
 U7A  C07  H072  single    0.970  0.020  1.090
 U7A  C08  H082  single    0.970  0.020  1.090
 U7A  C08  H081  single    0.970  0.020  1.090
 U7A  C11  H111  single    0.970  0.020  1.090
 U7A  C11  H112  single    0.970  0.020  1.090
 U7A  C13  H132  single    0.970  0.020  1.090
 U7A  C13  H131  single    0.970  0.020  1.090
 U7A  C15  H152  single    0.970  0.020  1.090
 U7A  C15  H151  single    0.970  0.020  1.090
 U7A  C17  H171  single    0.930  0.020  1.080
 U7A  C18  H181  single    0.930  0.020  1.080
 U7A  C19  H191  single    0.930  0.020  1.080
 U7A  C20  H201  single    0.930  0.020  1.080
 U7A  C21  H211  single    0.930  0.020  1.080
 U7A  C22  H222  single    0.970  0.020  1.090
 U7A  C22  H221  single    0.970  0.020  1.090
 U7A  C23  H231  single    0.970  0.020  1.090
 U7A  C23  H232  single    0.970  0.020  1.090
 U7A  C24  H242  single    0.970  0.020  1.090
 U7A  C24  H241  single    0.970  0.020  1.090
 U7A  C25  H252  single    0.970  0.020  1.090
 U7A  C25  H251  single    0.970  0.020  1.090
 U7A  C27  H271  single    0.930  0.020  1.080
 U7A  C28  H281  single    0.930  0.020  1.080
 U7A  C29  H291  single    0.930  0.020  1.080
 U7A  C30  H301  single    0.930  0.020  1.080
 U7A  C31  H311  single    0.930  0.020  1.080
 U7A  N35  H351  single    0.890  0.020  1.040
 U7A  N35  H352  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
 U7A  H011  C01  C06   121.03  3.000
 U7A  H011  C01  C02   119.91  3.000
 U7A  C06   C01  C02   119.06  3.000
 U7A  H021  C02  C03   119.75  3.000
 U7A  H021  C02  C01   119.27  3.000
 U7A  C03   C02  C01   120.98  3.000
 U7A  C07   C03  C04   120.18  3.000
 U7A  C04   C03  C02   118.76  3.000
 U7A  C07   C03  C02   121.00  3.000
 U7A  H041  C04  C05   119.30  3.000
 U7A  H041  C04  C03   119.63  3.000
 U7A  C05   C04  C03   121.08  3.000
 U7A  H051  C05  C06   121.08  3.000
 U7A  H051  C05  C04   119.95  3.000
 U7A  C06   C05  C04   118.97  3.000
 U7A  S32   C06  C05   119.81  3.000
 U7A  S32   C06  C01   119.03  3.000
 U7A  C05   C06  C01   121.15  3.000
 U7A  H072  C07  H071  107.36  3.000
 U7A  H072  C07  C08   109.75  3.000
 U7A  H071  C07  C08   109.17  3.000
 U7A  H072  C07  C03   110.21  3.000
 U7A  H071  C07  C03   109.95  3.000
 U7A  C08   C07  C03   110.34  3.000
 U7A  H081  C08  H082  106.66  3.000
 U7A  H081  C08  N09   109.65  3.000
 U7A  H082  C08  N09   108.34  3.000
 U7A  H081  C08  C07   109.87  3.000
 U7A  H082  C08  C07   109.58  3.000
 U7A  N09   C08  C07   112.56  3.000
 U7A  O12   C10  N09   121.54  3.000
 U7A  N09   C10  C13   117.74  3.000
 U7A  O12   C10  C13   120.69  3.000
 U7A  H112  C11  H111  105.46  3.000
 U7A  H112  C11  N09   110.27  3.000
 U7A  H111  C11  N09   108.56  3.000
 U7A  H112  C11  C15   110.18  3.000
 U7A  H111  C11  C15   108.66  3.000
 U7A  N09   C11  C15   113.38  3.000
 U7A  H131  C13  H132  105.96  3.000
 U7A  H131  C13  N14   111.02  3.000
 U7A  H132  C13  N14   110.30  3.000
 U7A  H131  C13  C10   111.46  3.000
 U7A  H132  C13  C10   106.66  3.000
 U7A  N14   C13  C10   111.22  3.000
 U7A  H151  C15  H152  106.21  3.000
 U7A  H151  C15  C16   110.51  3.000
 U7A  H152  C15  C16   109.63  3.000
 U7A  H151  C15  C11   107.28  3.000
 U7A  H152  C15  C11   109.25  3.000
 U7A  C16   C15  C11   113.67  3.000
 U7A  C21   C16  C17   118.29  3.000
 U7A  C17   C16  C15   120.46  3.000
 U7A  C21   C16  C15   121.25  3.000
 U7A  H171  C17  C18   119.54  3.000
 U7A  H171  C17  C16   119.49  3.000
 U7A  C18   C17  C16   120.97  3.000
 U7A  H181  C18  C19   119.90  3.000
 U7A  H181  C18  C17   119.89  3.000
 U7A  C19   C18  C17   120.21  3.000
 U7A  H191  C19  C20   120.50  3.000
 U7A  H191  C19  C18   120.11  3.000
 U7A  C20   C19  C18   119.38  3.000
 U7A  H201  C20  C21   119.74  3.000
 U7A  H201  C20  C19   120.01  3.000
 U7A  C21   C20  C19   120.25  3.000
 U7A  H211  C21  C20   119.57  3.000
 U7A  H211  C21  C16   119.53  3.000
 U7A  C20   C21  C16   120.90  3.000
 U7A  H221  C22  H222  105.25  3.000
 U7A  H221  C22  N14   108.39  3.000
 U7A  H222  C22  N14   111.61  3.000
 U7A  H221  C22  C25   107.70  3.000
 U7A  H222  C22  C25   109.79  3.000
 U7A  N14   C22  C25   113.67  3.000
 U7A  H232  C23  H231  106.47  3.000
 U7A  H232  C23  N14   109.14  3.000
 U7A  H231  C23  N14   112.85  3.000
 U7A  H232  C23  C24   108.18  3.000
 U7A  H231  C23  C24   109.89  3.000
 U7A  N14   C23  C24   110.15  3.000
 U7A  H241  C24  H242  107.30  3.000
 U7A  H241  C24  C36   107.61  3.000
 U7A  H242  C24  C36   108.67  3.000
 U7A  H241  C24  C23   111.46  3.000
 U7A  H242  C24  C23   109.92  3.000
 U7A  C36   C24  C23   111.73  3.000
 U7A  H251  C25  H252  107.03  3.000
 U7A  H251  C25  C26   109.97  3.000
 U7A  H252  C25  C26   110.83  3.000
 U7A  H251  C25  C22   110.82  3.000
 U7A  H252  C25  C22   108.66  3.000
 U7A  C26   C25  C22   109.50  3.000
 U7A  C31   C26  C27   118.41  3.000
 U7A  C27   C26  C25   120.58  3.000
 U7A  C31   C26  C25   120.87  3.000
 U7A  H271  C27  C28   119.60  3.000
 U7A  H271  C27  C26   119.44  3.000
 U7A  C28   C27  C26   120.96  3.000
 U7A  H281  C28  C29   120.06  3.000
 U7A  H281  C28  C27   119.87  3.000
 U7A  C29   C28  C27   120.07  3.000
 U7A  H291  C29  C30   120.22  3.000
 U7A  H291  C29  C28   120.27  3.000
 U7A  C30   C29  C28   119.51  3.000
 U7A  H301  C30  C31   119.91  3.000
 U7A  H301  C30  C29   119.96  3.000
 U7A  C31   C30  C29   120.13  3.000
 U7A  H311  C31  C30   119.58  3.000
 U7A  H311  C31  C26   119.50  3.000
 U7A  C30   C31  C26   120.92  3.000
 U7A  N37   C36  C24   180.00  3.000
 U7A  C11   N09  C10   125.25  3.000
 U7A  C11   N09  C08   116.21  3.000
 U7A  C10   N09  C08   118.53  3.000
 U7A  C23   N14  C22   113.10  3.000
 U7A  C22   N14  C13   110.58  3.000
 U7A  C23   N14  C13   112.60  3.000
 U7A  H352  N35  H351  110.01  3.000
 U7A  H352  N35  S32   112.59  3.000
 U7A  H351  N35  S32   111.20  3.000
 U7A  O34   S32  O33   118.34  3.000
 U7A  O33   S32  N35   105.67  3.000
 U7A  O34   S32  N35   112.81  3.000
 U7A  O33   S32  C06   109.59  3.000
 U7A  O34   S32  C06   107.84  3.000
 U7A  N35   S32  C06   101.24  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
 U7A  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 U7A  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 U7A  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 U7A  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 U7A  CONST_05  C06   C05  C04  C03     0.00   0.0  0
 U7A  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 U7A  CONST_07  C19   C20  C21  C16     0.00   0.0  0
 U7A  CONST_08  C19   C18  C17  C16     0.00   0.0  0
 U7A  CONST_09  C20   C19  C18  C17     0.00   0.0  0
 U7A  CONST_10  C20   C21  C16  C17     0.00   0.0  0
 U7A  CONST_11  C21   C20  C19  C18     0.00   0.0  0
 U7A  CONST_12  C21   C16  C17  C18     0.00   0.0  0
 U7A  CONST_13  C29   C30  C31  C26     0.00   0.0  0
 U7A  CONST_14  C29   C28  C27  C26     0.00   0.0  0
 U7A  CONST_15  C30   C31  C26  C27     0.00   0.0  0
 U7A  CONST_16  C30   C29  C28  C27     0.00   0.0  0
 U7A  CONST_17  C31   C26  C27  C28     0.00   0.0  0
 U7A  CONST_18  C31   C30  C29  C28     0.00   0.0  0
 U7A  CONST_19  C07   C03  C02  C01   180.00   0.0  0
 U7A  CONST_20  S32   C06  C01  C02   180.00   0.0  0
 U7A  CONST_21  S32   C06  C05  C04   180.00   0.0  0
 U7A  CONST_22  C07   C03  C04  C05   180.00   0.0  0
 U7A  CONST_23  C20   C21  C16  C15   180.00   0.0  0
 U7A  CONST_24  C18   C17  C16  C15   180.00   0.0  0
 U7A  CONST_25  C30   C31  C26  C25   180.00   0.0  0
 U7A  CONST_26  C28   C27  C26  C25   180.00   0.0  0
 U7A  CONST_27  H051  C05  C06  C01   180.00   0.0  0
 U7A  CONST_28  H041  C04  C03  C02   180.00   0.0  0
 U7A  CONST_29  H011  C01  C02  C03   180.00   0.0  0
 U7A  CONST_30  H021  C02  C03  C04   180.00   0.0  0
 U7A  CONST_31  H201  C20  C21  C16   180.00   0.0  0
 U7A  CONST_32  H181  C18  C17  C16   180.00   0.0  0
 U7A  CONST_33  H191  C19  C18  C17   180.00   0.0  0
 U7A  CONST_34  H211  C21  C16  C17   180.00   0.0  0
 U7A  CONST_35  H171  C17  C18  C19   180.00   0.0  0
 U7A  CONST_36  H301  C30  C31  C26   180.00   0.0  0
 U7A  CONST_37  H281  C28  C27  C26   180.00   0.0  0
 U7A  CONST_38  H311  C31  C26  C27   180.00   0.0  0
 U7A  CONST_39  H291  C29  C28  C27   180.00   0.0  0
 U7A  CONST_40  H271  C27  C28  C29   180.00   0.0  0
 U7A  CONST_41  C13   C10  N09  C08   180.00   0.0  0
 U7A  CONST_42  O12   C10  N09  C08     0.00   0.0  0
 U7A  CONST_43  C13   C10  N09  C11     0.00   0.0  0
 U7A  CONST_44  O12   C10  N09  C11   180.00   0.0  0
 U7A  Var_01    N35   S32  C06  C01   -78.55  30.0  2
 U7A  Var_02    C08   C07  C03  C02   -93.90  30.0  2
 U7A  Var_03    C21   C16  C15  C11   -90.80  30.0  2
 U7A  Var_04    C31   C26  C25  C22   -92.52  30.0  2
 U7A  Var_05    N09   C08  C07  C03  -179.50  30.0  3
 U7A  Var_06    N09   C11  C15  C16   -55.38  30.0  2
 U7A  Var_07    N14   C22  C25  C26   178.33  30.0  3
 U7A  Var_08    H351  N35  S32  C06   162.27  30.0  3
 U7A  Var_09    C10   N09  C08  C07    86.92  30.0  3
 U7A  Var_10    C15   C11  N09  C08   -76.10  30.0  3
 U7A  Var_11    C23   N14  C13  C10  -151.45  30.0  1
 U7A  Var_12    C24   C23  N14  C13    82.38  30.0  1
 U7A  Var_13    C25   C22  N14  C13  -154.52  30.0  3
 U7A  Var_14    N14   C23  C24  C36  -179.42  30.0  3
 U7A  Var_15    N14   C13  C10  N09  -162.21  30.0  1

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
 U7A  plan-1  C01   0.020
 U7A  plan-1  C02   0.020
 U7A  plan-1  C03   0.020
 U7A  plan-1  C04   0.020
 U7A  plan-1  C05   0.020
 U7A  plan-1  C06   0.020
 U7A  plan-1  C07   0.020
 U7A  plan-1  S32   0.020
 U7A  plan-1  H011  0.020
 U7A  plan-1  H021  0.020
 U7A  plan-1  H041  0.020
 U7A  plan-1  H051  0.020
 U7A  plan-2  C15   0.020
 U7A  plan-2  C16   0.020
 U7A  plan-2  C17   0.020
 U7A  plan-2  C18   0.020
 U7A  plan-2  C19   0.020
 U7A  plan-2  C20   0.020
 U7A  plan-2  C21   0.020
 U7A  plan-2  H171  0.020
 U7A  plan-2  H181  0.020
 U7A  plan-2  H191  0.020
 U7A  plan-2  H201  0.020
 U7A  plan-2  H211  0.020
 U7A  plan-3  C25   0.020
 U7A  plan-3  C26   0.020
 U7A  plan-3  C27   0.020
 U7A  plan-3  C28   0.020
 U7A  plan-3  C29   0.020
 U7A  plan-3  C30   0.020
 U7A  plan-3  C31   0.020
 U7A  plan-3  H271  0.020
 U7A  plan-3  H281  0.020
 U7A  plan-3  H291  0.020
 U7A  plan-3  H301  0.020
 U7A  plan-3  H311  0.020
 U7A  plan-4  C08   0.020
 U7A  plan-4  C10   0.020
 U7A  plan-4  C11   0.020
 U7A  plan-4  C13   0.020
 U7A  plan-4  N09   0.020
 U7A  plan-4  O12   0.020

