# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 20:02:50 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3
#
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
 U6V  U6V  N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide  ligand  72  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 OK
;

data_comp_U6V
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
 U6V  C11   C  CH2   0  -0.357  -24.8099   7.7656  11.2264
 U6V  C21   C  CR16  0  -0.239  -16.7702   5.1660  13.9127
 U6V  C22   C  CR16  0  -0.276  -17.3452   4.0333  14.4763
 U6V  C24   C  CR16  0  -0.314  -19.5222   4.8875  13.9114
 U6V  C25   C  CH2   0  -0.431  -20.3633   5.8805   8.1226
 U6V  N37   N  NC2   0  -0.887  -25.7455   0.2064  16.5794
 U6V  C01   C  CR16  0  -0.194  -24.0519   2.8619  16.0548
 U6V  C02   C  CR16  0  -0.301  -23.6098   3.8792  15.2285
 U6V  C03   C  CR6   0   0.168  -24.4847   4.8606  14.7654
 U6V  C04   C  CR16  0  -0.289  -25.8238   4.7943  15.1385
 U6V  C05   C  CR16  0  -0.220  -26.2867   3.7795  15.9620
 U6V  C06   C  CR6   0  -0.224  -25.3935   2.8204  16.4137
 U6V  C07   C  CH2   0  -0.563  -24.0075   5.9474  13.8487
 U6V  C08   C  CH2   0  -0.337  -24.3248   5.6156  12.3869
 U6V  C10   C  C     0   0.563  -22.7730   6.5985  10.7186
 U6V  C13   C  CH2   0  -0.446  -21.7633   5.4935  11.0552
 U6V  C14   C  CR6   0   0.122  -24.2219   9.1216  11.5335
 U6V  C16   C  CH2   0  -0.270  -19.8207   6.9800  11.1608
 U6V  C17   C  CH2   0  -0.320  -19.9040   5.2256   9.4326
 U6V  C18   C  CH2   0  -0.565  -19.8043   7.0859  12.6897
 U6V  C19   C  CR6   0   0.188  -18.9617   6.0246  13.3376
 U6V  C20   C  CR16  0  -0.309  -17.5727   6.1490  13.3512
 U6V  C23   C  CR16  0  -0.243  -18.7265   3.8987  14.4759
 U6V  C26   C  CH2   0  -0.284  -21.6464   5.2821   7.5639
 U6V  C28   C  CR16  0  -0.275  -23.2971   9.3125  12.5542
 U6V  C29   C  CR16  0  -0.397  -22.8024  10.5740  12.8524
 U6V  C30   C  CR6   0   0.508  -23.2523  11.6522  12.1162
 U6V  C31   C  CR16  0  -0.398  -24.1706  11.5050  11.0956
 U6V  C32   C  CR16  0  -0.301  -24.6463  10.2320  10.8116
 U6V  F33   F  F     0  -0.319  -22.7789  12.8785  12.3989
 U6V  N09   N  NT    0  -0.466  -23.9075   6.6532  11.4612
 U6V  N15   N  NT    0  -0.390  -20.4048   5.7485  10.6850
 U6V  N27   N  NH2   0  -0.802  -22.1054   6.0279   6.3998
 U6V  O12   O  O     0  -0.469  -22.5614   7.4236   9.8453
 U6V  O35   O  OS    0  -0.668  -24.9908   1.4151  18.6090
 U6V  O36   O  OS    0  -0.652  -27.3361   1.8184  17.8468
 U6V  S34   S  S     0   1.361  -25.9427   1.5511  17.5157
 U6V  H112  H  HCH2  0   0.267  -25.1733   7.7533  10.1956
 U6V  H111  H  HCH2  0   0.273  -25.6867   7.6092  11.8581
 U6V  H211  H  HCR6  0   0.252  -15.6942   5.2860  13.9137
 U6V  H221  H  HCR6  0   0.253  -16.7226   3.2646  14.9157
 U6V  H241  H  HCR6  0   0.222  -20.5998   4.7679  13.9242
 U6V  H251  H  HCH2  0   0.210  -19.5756   5.7619   7.3724
 U6V  H252  H  HCH2  0   0.227  -20.4860   6.9549   8.2764
 U6V  H372  H  HNC2  0   0.420  -25.7141  -0.6390  17.1414
 U6V  H371  H  HNC2  0   0.416  -26.4493   0.1223  15.8532
 U6V  H011  H  HCR6  0   0.286  -23.3548   2.1144  16.4100
 U6V  H021  H  HCR6  0   0.262  -22.5641   3.9153  14.9488
 U6V  H041  H  HCR6  0   0.265  -26.5184   5.5489  14.7901
 U6V  H051  H  HCR6  0   0.284  -27.3292   3.7488  16.2464
 U6V  H071  H  HCH2  0   0.250  -22.9294   6.0910  13.9660
 U6V  H072  H  HCH2  0   0.274  -24.4810   6.8940  14.1206
 U6V  H081  H  HCH2  0   0.280  -25.4011   5.4708  12.2720
 U6V  H082  H  HCH2  0   0.282  -23.8735   4.6630  12.1121
 U6V  H131  H  HCH2  0   0.289  -22.0935   4.5692  10.5706
 U6V  H132  H  HCH2  0   0.239  -21.8171   5.2844  12.1287
 U6V  H162  H  HCH2  0   0.233  -18.7857   7.0155  10.8112
 U6V  H161  H  HCH2  0   0.219  -20.3104   7.8773  10.7629
 U6V  H172  H  HCH2  0   0.223  -20.1372   4.1548   9.3957
 U6V  H171  H  HCH2  0   0.231  -18.8140   5.2838   9.4889
 U6V  H181  H  HCH2  0   0.258  -19.4174   8.0753  12.9450
 U6V  H182  H  HCH2  0   0.234  -20.8239   7.0564  13.0847
 U6V  H201  H  HCR6  0   0.246  -17.1125   7.0307  12.9192
 U6V  H231  H  HCR6  0   0.251  -19.1874   3.0232  14.9151
 U6V  H261  H  HCH2  0   0.194  -22.4055   5.2130   8.3527
 U6V  H262  H  HCH2  0   0.209  -21.4425   4.2531   7.2525
 U6V  H281  H  HCR6  0   0.256  -22.9377   8.4696  13.1297
 U6V  H291  H  HCR6  0   0.278  -22.0795  10.7112  13.6458
 U6V  H311  H  HCR6  0   0.278  -24.5024  12.3626  10.5250
 U6V  H321  H  HCR6  0   0.260  -25.3606  10.1084  10.0065
 U6V  H271  H  HNH2  0   0.342  -22.9419   5.5920   6.0323
 U6V  H2    H  HNH2  0   0.334  -22.3952   6.9506   6.7019

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
 U6V  N27  C26   single    1.457  0.020  1.457
 U6V  C26  C25   single    1.522  0.020  1.522
 U6V  C25  C17   single    1.535  0.020  1.535
 U6V  C17  N15   single    1.447  0.020  1.447
 U6V  O12  C10   double    1.220  0.020  1.220
 U6V  C16  N15   single    1.444  0.020  1.444
 U6V  C16  C18   single    1.533  0.020  1.533
 U6V  N15  C13   single    1.431  0.020  1.431
 U6V  C13  C10   single    1.534  0.020  1.534
 U6V  C10  N09   single    1.357  0.020  1.357
 U6V  N09  C11   single    1.451  0.020  1.451
 U6V  N09  C08   single    1.452  0.020  1.452
 U6V  C11  C14   single    1.510  0.020  1.510
 U6V  C18  C19   single    1.502  0.020  1.502
 U6V  C19  C24   aromatic  1.391  0.020  1.391
 U6V  C19  C20   aromatic  1.395  0.020  1.395
 U6V  C32  C14   aromatic  1.391  0.020  1.391
 U6V  C32  C31   aromatic  1.388  0.020  1.388
 U6V  C08  C07   single    1.532  0.020  1.532
 U6V  C24  C23   aromatic  1.389  0.020  1.389
 U6V  C14  C28   aromatic  1.390  0.020  1.390
 U6V  C20  C21   aromatic  1.388  0.020  1.388
 U6V  C23  C22   aromatic  1.388  0.020  1.388
 U6V  C31  C30   aromatic  1.381  0.020  1.381
 U6V  C21  C22   aromatic  1.390  0.020  1.390
 U6V  C28  C29   aromatic  1.387  0.020  1.387
 U6V  C07  C03   single    1.500  0.020  1.500
 U6V  C30  C29   aromatic  1.381  0.020  1.381
 U6V  C30  F33   single    1.345  0.020  1.345
 U6V  C03  C04   aromatic  1.392  0.020  1.392
 U6V  C03  C02   aromatic  1.394  0.020  1.394
 U6V  C04  C05   aromatic  1.386  0.020  1.386
 U6V  C02  C01   aromatic  1.383  0.020  1.383
 U6V  C05  C06   aromatic  1.386  0.020  1.386
 U6V  C01  C06   aromatic  1.389  0.020  1.389
 U6V  C06  S34   single    1.768  0.020  1.768
 U6V  N37  S34   single    1.650  0.020  1.650
 U6V  O36  S34   double    1.457  0.020  1.457
 U6V  S34  O35   double    1.456  0.020  1.456
 U6V  C11  H112  single    0.970  0.020  1.090
 U6V  C11  H111  single    0.970  0.020  1.090
 U6V  C21  H211  single    0.930  0.020  1.080
 U6V  C22  H221  single    0.930  0.020  1.080
 U6V  C24  H241  single    0.930  0.020  1.080
 U6V  C25  H251  single    0.970  0.020  1.090
 U6V  C25  H252  single    0.970  0.020  1.090
 U6V  N37  H372  single    0.890  0.020  1.040
 U6V  N37  H371  single    0.890  0.020  1.040
 U6V  C01  H011  single    0.930  0.020  1.080
 U6V  C02  H021  single    0.930  0.020  1.080
 U6V  C04  H041  single    0.930  0.020  1.080
 U6V  C05  H051  single    0.930  0.020  1.080
 U6V  C07  H071  single    0.970  0.020  1.090
 U6V  C07  H072  single    0.970  0.020  1.090
 U6V  C08  H081  single    0.970  0.020  1.090
 U6V  C08  H082  single    0.970  0.020  1.090
 U6V  C13  H131  single    0.970  0.020  1.090
 U6V  C13  H132  single    0.970  0.020  1.090
 U6V  C16  H162  single    0.970  0.020  1.090
 U6V  C16  H161  single    0.970  0.020  1.090
 U6V  C17  H172  single    0.970  0.020  1.090
 U6V  C17  H171  single    0.970  0.020  1.090
 U6V  C18  H181  single    0.970  0.020  1.090
 U6V  C18  H182  single    0.970  0.020  1.090
 U6V  C20  H201  single    0.930  0.020  1.080
 U6V  C23  H231  single    0.930  0.020  1.080
 U6V  C26  H261  single    0.970  0.020  1.090
 U6V  C26  H262  single    0.970  0.020  1.090
 U6V  C28  H281  single    0.930  0.020  1.080
 U6V  C29  H291  single    0.930  0.020  1.080
 U6V  C31  H311  single    0.930  0.020  1.080
 U6V  C32  H321  single    0.930  0.020  1.080
 U6V  N27  H271  single    0.890  0.020  1.040
 U6V  N27  H2    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
 U6V  H111  C11  H112  106.08  3.000
 U6V  H111  C11  N09   107.21  3.000
 U6V  H112  C11  N09   110.53  3.000
 U6V  H111  C11  C14   108.89  3.000
 U6V  H112  C11  C14   109.36  3.000
 U6V  N09   C11  C14   114.41  3.000
 U6V  H211  C21  C20   119.78  3.000
 U6V  H211  C21  C22   120.08  3.000
 U6V  C20   C21  C22   120.15  3.000
 U6V  H221  C22  C23   120.25  3.000
 U6V  H221  C22  C21   120.36  3.000
 U6V  C23   C22  C21   119.39  3.000
 U6V  H241  C24  C23   119.07  3.000
 U6V  H241  C24  C19   119.70  3.000
 U6V  C23   C24  C19   121.23  3.000
 U6V  H252  C25  H251  106.50  3.000
 U6V  H252  C25  C26   110.11  3.000
 U6V  H251  C25  C26   108.22  3.000
 U6V  H252  C25  C17   109.46  3.000
 U6V  H251  C25  C17   108.87  3.000
 U6V  C26   C25  C17   113.44  3.000
 U6V  H371  N37  H372  110.39  3.000
 U6V  H371  N37  S34   112.99  3.000
 U6V  H372  N37  S34   111.59  3.000
 U6V  H011  C01  C06   121.11  3.000
 U6V  H011  C01  C02   119.88  3.000
 U6V  C06   C01  C02   119.01  3.000
 U6V  H021  C02  C03   119.78  3.000
 U6V  H021  C02  C01   119.17  3.000
 U6V  C03   C02  C01   121.04  3.000
 U6V  C07   C03  C04   120.30  3.000
 U6V  C04   C03  C02   118.77  3.000
 U6V  C07   C03  C02   120.90  3.000
 U6V  H041  C04  C05   119.14  3.000
 U6V  H041  C04  C03   119.84  3.000
 U6V  C05   C04  C03   121.02  3.000
 U6V  H051  C05  C06   121.06  3.000
 U6V  H051  C05  C04   119.94  3.000
 U6V  C06   C05  C04   119.00  3.000
 U6V  S34   C06  C05   119.97  3.000
 U6V  S34   C06  C01   118.84  3.000
 U6V  C05   C06  C01   121.15  3.000
 U6V  H072  C07  H071  106.66  3.000
 U6V  H072  C07  C08   109.59  3.000
 U6V  H071  C07  C08   109.56  3.000
 U6V  H072  C07  C03   109.74  3.000
 U6V  H071  C07  C03   110.07  3.000
 U6V  C08   C07  C03   111.12  3.000
 U6V  H082  C08  H081  105.41  3.000
 U6V  H082  C08  N09   110.18  3.000
 U6V  H081  C08  N09   108.12  3.000
 U6V  H082  C08  C07   110.14  3.000
 U6V  H081  C08  C07   109.47  3.000
 U6V  N09   C08  C07   113.21  3.000
 U6V  O12   C10  N09   120.63  3.000
 U6V  N09   C10  C13   117.34  3.000
 U6V  O12   C10  C13   122.01  3.000
 U6V  H132  C13  H131  104.94  3.000
 U6V  H132  C13  N15   109.53  3.000
 U6V  H131  C13  N15   108.81  3.000
 U6V  H132  C13  C10   108.68  3.000
 U6V  H131  C13  C10   108.21  3.000
 U6V  N15   C13  C10   116.08  3.000
 U6V  C32   C14  C28   118.31  3.000
 U6V  C28   C14  C11   122.13  3.000
 U6V  C32   C14  C11   119.52  3.000
 U6V  H161  C16  H162  106.27  3.000
 U6V  H161  C16  N15   113.43  3.000
 U6V  H162  C16  N15   107.79  3.000
 U6V  H161  C16  C18   108.06  3.000
 U6V  H162  C16  C18   107.86  3.000
 U6V  N15   C16  C18   113.08  3.000
 U6V  H171  C17  H172  105.42  3.000
 U6V  H171  C17  N15   106.34  3.000
 U6V  H172  C17  N15   107.97  3.000
 U6V  H171  C17  C25   108.64  3.000
 U6V  H172  C17  C25   108.92  3.000
 U6V  N15   C17  C25   118.75  3.000
 U6V  H182  C18  H181  105.67  3.000
 U6V  H182  C18  C19   110.37  3.000
 U6V  H181  C18  C19   109.90  3.000
 U6V  H182  C18  C16   110.39  3.000
 U6V  H181  C18  C16   107.43  3.000
 U6V  C19   C18  C16   112.80  3.000
 U6V  C20   C19  C18   119.99  3.000
 U6V  C20   C19  C24   118.04  3.000
 U6V  C18   C19  C24   121.95  3.000
 U6V  H201  C20  C19   119.43  3.000
 U6V  H201  C20  C21   119.46  3.000
 U6V  C19   C20  C21   121.11  3.000
 U6V  H231  C23  C24   119.79  3.000
 U6V  H231  C23  C22   120.13  3.000
 U6V  C24   C23  C22   120.08  3.000
 U6V  H262  C26  H261  105.92  3.000
 U6V  H262  C26  N27   108.23  3.000
 U6V  H261  C26  N27   112.88  3.000
 U6V  H262  C26  C25   108.49  3.000
 U6V  H261  C26  C25   110.13  3.000
 U6V  N27   C26  C25   110.96  3.000
 U6V  H281  C28  C29   118.39  3.000
 U6V  H281  C28  C14   120.29  3.000
 U6V  C29   C28  C14   121.32  3.000
 U6V  H291  C29  C30   120.63  3.000
 U6V  H291  C29  C28   120.74  3.000
 U6V  C30   C29  C28   118.63  3.000
 U6V  F33   C30  C31   119.13  3.000
 U6V  F33   C30  C29   119.03  3.000
 U6V  C31   C30  C29   121.84  3.000
 U6V  H311  C31  C32   120.90  3.000
 U6V  H311  C31  C30   120.61  3.000
 U6V  C32   C31  C30   118.49  3.000
 U6V  H321  C32  C31   118.86  3.000
 U6V  H321  C32  C14   119.72  3.000
 U6V  C31   C32  C14   121.42  3.000
 U6V  C10   N09  C08   124.08  3.000
 U6V  C08   N09  C11   118.17  3.000
 U6V  C10   N09  C11   117.53  3.000
 U6V  C17   N15  C16   116.97  3.000
 U6V  C16   N15  C13   116.80  3.000
 U6V  C17   N15  C13   119.22  3.000
 U6V  H2    N27  H271  105.31  3.000
 U6V  H2    N27  C26   108.55  3.000
 U6V  H271  N27  C26   109.28  3.000
 U6V  O36   S34  O35   118.15  3.000
 U6V  O35   S34  C06   109.39  3.000
 U6V  O36   S34  C06   107.88  3.000
 U6V  O35   S34  N37   105.77  3.000
 U6V  O36   S34  N37   113.12  3.000
 U6V  C06   S34  N37   101.20  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
 U6V  CONST_01  C24   C19  C20  C21     0.00   0.0  0
 U6V  CONST_02  C24   C23  C22  C21     0.00   0.0  0
 U6V  CONST_03  C19   C24  C23  C22     0.00   0.0  0
 U6V  CONST_04  C19   C20  C21  C22     0.00   0.0  0
 U6V  CONST_05  C04   C03  C02  C01     0.00   0.0  0
 U6V  CONST_06  C04   C05  C06  C01     0.00   0.0  0
 U6V  CONST_07  C05   C04  C03  C02     0.00   0.0  0
 U6V  CONST_08  C05   C06  C01  C02     0.00   0.0  0
 U6V  CONST_09  C06   C05  C04  C03     0.00   0.0  0
 U6V  CONST_10  C06   C01  C02  C03     0.00   0.0  0
 U6V  CONST_11  C30   C31  C32  C14     0.00   0.0  0
 U6V  CONST_12  C30   C29  C28  C14     0.00   0.0  0
 U6V  CONST_13  C23   C24  C19  C20     0.00   0.0  0
 U6V  CONST_14  C23   C22  C21  C20     0.00   0.0  0
 U6V  CONST_15  C31   C32  C14  C28     0.00   0.0  0
 U6V  CONST_16  C31   C30  C29  C28     0.00   0.0  0
 U6V  CONST_17  C32   C14  C28  C29     0.00   0.0  0
 U6V  CONST_18  C32   C31  C30  C29     0.00   0.0  0
 U6V  CONST_19  C31   C32  C14  C11   180.00   0.0  0
 U6V  CONST_20  C29   C28  C14  C11   180.00   0.0  0
 U6V  CONST_21  C18   C19  C20  C21   180.00   0.0  0
 U6V  CONST_22  C07   C03  C02  C01   180.00   0.0  0
 U6V  CONST_23  S34   C06  C01  C02   180.00   0.0  0
 U6V  CONST_24  S34   C06  C05  C04   180.00   0.0  0
 U6V  CONST_25  C07   C03  C04  C05   180.00   0.0  0
 U6V  CONST_26  C23   C24  C19  C18   180.00   0.0  0
 U6V  CONST_27  F33   C30  C29  C28   180.00   0.0  0
 U6V  CONST_28  F33   C30  C31  C32   180.00   0.0  0
 U6V  CONST_29  H231  C23  C22  C21   180.00   0.0  0
 U6V  CONST_30  H241  C24  C23  C22   180.00   0.0  0
 U6V  CONST_31  H201  C20  C21  C22   180.00   0.0  0
 U6V  CONST_32  H221  C22  C23  C24   180.00   0.0  0
 U6V  CONST_33  H051  C05  C06  C01   180.00   0.0  0
 U6V  CONST_34  H041  C04  C03  C02   180.00   0.0  0
 U6V  CONST_35  H011  C01  C02  C03   180.00   0.0  0
 U6V  CONST_36  H021  C02  C03  C04   180.00   0.0  0
 U6V  CONST_37  H311  C31  C32  C14   180.00   0.0  0
 U6V  CONST_38  H291  C29  C28  C14   180.00   0.0  0
 U6V  CONST_39  H211  C21  C20  C19   180.00   0.0  0
 U6V  CONST_40  H321  C32  C14  C28   180.00   0.0  0
 U6V  CONST_41  H281  C28  C29  C30   180.00   0.0  0
 U6V  CONST_42  O12   C10  N09  C11     0.00   0.0  0
 U6V  CONST_43  C13   C10  N09  C11   180.00   0.0  0
 U6V  CONST_44  O12   C10  N09  C08   180.00   0.0  0
 U6V  CONST_45  C13   C10  N09  C08     0.00   0.0  0
 U6V  Var_01    C16   C18  C19  C24  -100.72  30.0  3
 U6V  Var_02    C05   C06  S34  N37   114.98  30.0  3
 U6V  Var_03    C08   C07  C03  C02    97.85  30.0  2
 U6V  Var_04    N09   C11  C14  C28   -33.00  30.0  2
 U6V  Var_05    N09   C08  C07  C03   178.74  30.0  2
 U6V  Var_06    C14   C11  N09  C08   122.31  30.0  3
 U6V  Var_07    N15   C16  C18  C19    62.97  30.0  1
 U6V  Var_08    H372  N37  S34  C06   160.77  30.0  3
 U6V  Var_09    C07   C08  N09  C11   -85.12  30.0  3
 U6V  Var_10    C16   N15  C17  C25   -76.69  30.0  3
 U6V  Var_11    C17   N15  C13  C10   -96.12  30.0  1
 U6V  Var_12    C18   C16  N15  C13    59.85  30.0  3
 U6V  Var_13    N27   C26  C25  C17   174.26  30.0  2
 U6V  Var_14    N15   C17  C25  C26   -88.34  30.0  3
 U6V  Var_15    N15   C13  C10  N09  -155.52  30.0  1
 U6V  Var_16    H271  N27  C26  C25   178.24  30.0  3

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
 U6V  plan-1  C01   0.020
 U6V  plan-1  C02   0.020
 U6V  plan-1  C03   0.020
 U6V  plan-1  C04   0.020
 U6V  plan-1  C05   0.020
 U6V  plan-1  C06   0.020
 U6V  plan-1  C07   0.020
 U6V  plan-1  S34   0.020
 U6V  plan-1  H011  0.020
 U6V  plan-1  H021  0.020
 U6V  plan-1  H041  0.020
 U6V  plan-1  H051  0.020
 U6V  plan-2  C21   0.020
 U6V  plan-2  C22   0.020
 U6V  plan-2  C24   0.020
 U6V  plan-2  C18   0.020
 U6V  plan-2  C19   0.020
 U6V  plan-2  C20   0.020
 U6V  plan-2  C23   0.020
 U6V  plan-2  H211  0.020
 U6V  plan-2  H221  0.020
 U6V  plan-2  H241  0.020
 U6V  plan-2  H201  0.020
 U6V  plan-2  H231  0.020
 U6V  plan-3  C11   0.020
 U6V  plan-3  C14   0.020
 U6V  plan-3  C28   0.020
 U6V  plan-3  C29   0.020
 U6V  plan-3  C30   0.020
 U6V  plan-3  C31   0.020
 U6V  plan-3  C32   0.020
 U6V  plan-3  F33   0.020
 U6V  plan-3  H281  0.020
 U6V  plan-3  H291  0.020
 U6V  plan-3  H311  0.020
 U6V  plan-3  H321  0.020
 U6V  plan-4  C11   0.020
 U6V  plan-4  C08   0.020
 U6V  plan-4  C10   0.020
 U6V  plan-4  C13   0.020
 U6V  plan-4  N09   0.020
 U6V  plan-4  O12   0.020

