# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:50:53 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)N(CCc1ccc(cc1)[S](N)(=O)=O)Cc2occc2
#
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
 C97  C97  "N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide"
  ligand  42  23  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C97
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
 C97  C01   C  CR16  0  -0.201  -24.5994   3.0713  16.1097
 C97  C02   C  CR16  0  -0.292  -24.0767   4.3135  15.7975
 C97  C03   C  CR6   0   0.142  -24.8739   5.3058  15.2264
 C97  C04   C  CR16  0  -0.290  -26.2140   5.0243  14.9760
 C97  C05   C  CR16  0  -0.220  -26.7550   3.7847  15.2819
 C97  C06   C  CR6   0  -0.223  -25.9392   2.8144  15.8430
 C97  C07   C  CH2   0  -0.525  -24.2877   6.6285  14.8300
 C97  C08   C  CH2   0  -0.296  -23.7627   6.5579  13.3916
 C97  C10   C  C     0   0.544  -24.0747   8.7013  12.3069
 C97  C11   C  CH2   0  -0.431  -21.8175   8.0741  13.0666
 C97  C13   C  CH2   0  -0.416  -23.4561   9.9481  11.6931
 C97  C14   C  CR5   0   0.374  -21.5171   8.8710  14.2955
 C97  C16   C  CR15  0  -0.377  -22.2839   9.5605  15.1749
 C97  C17   C  CR15  0  -0.330  -21.3788  10.1494  16.1139
 C97  C18   C  CR15  0  -0.011  -20.1403   9.7731  15.7270
 C97  N09   N  NT    0  -0.463  -23.2281   7.8120  12.8896
 C97  N15   N  NH2   0  -0.787  -24.4798  10.8918  11.3040
 C97  N23   N  NC2   0  -0.888  -25.8492   0.2767  15.1204
 C97  O12   O  O     0  -0.482  -25.2734   8.4890  12.2312
 C97  O19   O  O     0  -0.411  -20.2147   8.9971  14.6223
 C97  O21   O  OS    0  -0.648  -28.0493   1.2871  16.0533
 C97  O22   O  OS    0  -0.662  -26.1001   0.7881  17.5358
 C97  S20   S  S     0   1.359  -26.6066   1.2256  16.2434
 C97  H011  H  HCR6  0   0.281  -23.9647   2.3142  16.5514
 C97  H021  H  HCR6  0   0.263  -23.0330   4.5173  16.0038
 C97  H041  H  HCR6  0   0.263  -26.8480   5.7845  14.5362
 C97  H051  H  HCR6  0   0.280  -27.7985   3.5863  15.0805
 C97  H072  H  HCH2  0   0.259  -23.4747   6.9005  15.5053
 C97  H071  H  HCH2  0   0.260  -25.0463   7.4100  14.9013
 C97  H081  H  HCH2  0   0.261  -24.5628   6.2270  12.7298
 C97  H082  H  HCH2  0   0.260  -22.9708   5.8095  13.3300
 C97  H111  H  HCH2  0   0.292  -21.2950   7.1158  13.1129
 C97  H112  H  HCH2  0   0.287  -21.4092   8.5783  12.1866
 C97  H132  H  HCH2  0   0.243  -22.8067   9.6176  10.8670
 C97  H131  H  HCH2  0   0.258  -22.7961  10.4347  12.4147
 C97  H161  H  HCR5  0   0.265  -23.3585   9.6474  15.1666
 C97  H171  H  HCR5  0   0.261  -21.6264  10.7679  16.9612
 C97  H181  H  HCR5  0   0.276  -19.1543   9.9649  16.1182
 C97  H152  H  HNH2  0   0.353  -24.0295  11.7141  10.9248
 C97  H151  H  HNH2  0   0.343  -25.0373  10.5068  10.5529
 C97  H232  H  HNC2  0   0.416  -25.8705  -0.7039  15.3854
 C97  H231  H  HNC2  0   0.414  -26.2254   0.3987  14.1853

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
 C97  N15  C13   single    1.446  0.020  1.446
 C97  C13  C10   single    1.521  0.020  1.521
 C97  O12  C10   double    1.220  0.020  1.220
 C97  C10  N09   single    1.359  0.020  1.359
 C97  N09  C11   single    1.446  0.020  1.446
 C97  N09  C08   single    1.453  0.020  1.453
 C97  C11  C14   single    1.495  0.020  1.495
 C97  C08  C07   single    1.533  0.020  1.533
 C97  C07  C03   single    1.500  0.020  1.500
 C97  O19  C14   aromatic  1.349  0.020  1.349
 C97  O19  C18   aromatic  1.352  0.020  1.352
 C97  C14  C16   aromatic  1.355  0.020  1.355
 C97  C03  C04   aromatic  1.392  0.020  1.392
 C97  C03  C02   aromatic  1.395  0.020  1.395
 C97  C04  C05   aromatic  1.387  0.020  1.387
 C97  C02  C01   aromatic  1.383  0.020  1.383
 C97  C18  C17   aromatic  1.351  0.020  1.351
 C97  C05  C06   aromatic  1.386  0.020  1.386
 C97  C16  C17   aromatic  1.431  0.020  1.431
 C97  C01  C06   aromatic  1.390  0.020  1.390
 C97  C06  S20   single    1.769  0.020  1.769
 C97  N23  S20   single    1.654  0.020  1.654
 C97  O21  S20   double    1.456  0.020  1.456
 C97  S20  O22   double    1.455  0.020  1.455
 C97  C01  H011  single    0.930  0.020  1.080
 C97  C02  H021  single    0.930  0.020  1.080
 C97  C04  H041  single    0.930  0.020  1.080
 C97  C05  H051  single    0.930  0.020  1.080
 C97  C07  H072  single    0.970  0.020  1.090
 C97  C07  H071  single    0.970  0.020  1.090
 C97  C08  H081  single    0.970  0.020  1.090
 C97  C08  H082  single    0.970  0.020  1.090
 C97  C11  H111  single    0.970  0.020  1.090
 C97  C11  H112  single    0.970  0.020  1.090
 C97  C13  H132  single    0.970  0.020  1.090
 C97  C13  H131  single    0.970  0.020  1.090
 C97  C16  H161  single    0.930  0.020  1.080
 C97  C17  H171  single    0.930  0.020  1.080
 C97  C18  H181  single    0.930  0.020  1.080
 C97  N15  H152  single    0.890  0.020  1.040
 C97  N15  H151  single    0.890  0.020  1.040
 C97  N23  H232  single    0.890  0.020  1.040
 C97  N23  H231  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
 C97  H011  C01  C06   120.95  3.000
 C97  H011  C01  C02   119.91  3.000
 C97  C06   C01  C02   119.14  3.000
 C97  H021  C02  C03   119.65  3.000
 C97  H021  C02  C01   119.34  3.000
 C97  C03   C02  C01   121.00  3.000
 C97  C07   C03  C04   120.46  3.000
 C97  C04   C03  C02   118.68  3.000
 C97  C07   C03  C02   120.80  3.000
 C97  H041  C04  C05   119.25  3.000
 C97  H041  C04  C03   119.64  3.000
 C97  C05   C04  C03   121.11  3.000
 C97  H051  C05  C06   120.99  3.000
 C97  H051  C05  C04   119.97  3.000
 C97  C06   C05  C04   119.04  3.000
 C97  S20   C06  C05   119.88  3.000
 C97  S20   C06  C01   119.09  3.000
 C97  C05   C06  C01   121.03  3.000
 C97  H071  C07  H072  107.40  3.000
 C97  H071  C07  C08   109.41  3.000
 C97  H072  C07  C08   109.69  3.000
 C97  H071  C07  C03   110.03  3.000
 C97  H072  C07  C03   110.33  3.000
 C97  C08   C07  C03   109.95  3.000
 C97  H082  C08  H081  106.87  3.000
 C97  H082  C08  N09   107.79  3.000
 C97  H081  C08  N09   108.81  3.000
 C97  H082  C08  C07   109.46  3.000
 C97  H081  C08  C07   109.41  3.000
 C97  N09   C08  C07   114.24  3.000
 C97  O12   C10  N09   121.66  3.000
 C97  N09   C10  C13   117.13  3.000
 C97  O12   C10  C13   121.15  3.000
 C97  H112  C11  H111  105.07  3.000
 C97  H112  C11  N09   110.46  3.000
 C97  H111  C11  N09   108.23  3.000
 C97  H112  C11  C14   109.92  3.000
 C97  H111  C11  C14   109.67  3.000
 C97  N09   C11  C14   113.16  3.000
 C97  H131  C13  H132  105.84  3.000
 C97  H131  C13  N15   108.35  3.000
 C97  H132  C13  N15   114.30  3.000
 C97  H131  C13  C10   110.13  3.000
 C97  H132  C13  C10   107.24  3.000
 C97  N15   C13  C10   110.84  3.000
 C97  O19   C14  C16   109.97  3.000
 C97  C16   C14  C11   133.69  3.000
 C97  O19   C14  C11   116.30  3.000
 C97  H161  C16  C17   127.03  3.000
 C97  H161  C16  C14   126.87  3.000
 C97  C17   C16  C14   106.10  3.000
 C97  H171  C17  C18   126.55  3.000
 C97  H171  C17  C16   127.35  3.000
 C97  C18   C17  C16   106.10  3.000
 C97  H181  C18  O19   116.67  3.000
 C97  H181  C18  C17   133.24  3.000
 C97  O19   C18  C17   110.09  3.000
 C97  C11   N09  C10   122.80  3.000
 C97  C11   N09  C08   118.24  3.000
 C97  C10   N09  C08   118.94  3.000
 C97  H151  N15  H152  106.05  3.000
 C97  H151  N15  C13   109.98  3.000
 C97  H152  N15  C13   108.45  3.000
 C97  H231  N23  H232  110.39  3.000
 C97  H231  N23  S20   112.75  3.000
 C97  H232  N23  S20   111.53  3.000
 C97  C18   O19  C14   107.74  3.000
 C97  O22   S20  O21   118.25  3.000
 C97  O22   S20  N23   105.73  3.000
 C97  O21   S20  N23   112.91  3.000
 C97  O22   S20  C06   109.86  3.000
 C97  O21   S20  C06   107.83  3.000
 C97  N23   S20  C06   100.88  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
 C97  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 C97  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 C97  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 C97  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 C97  CONST_05  C06   C05  C04  C03     0.00   0.0  0
 C97  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 C97  CONST_07  C17   C18  O19  C14     0.00   0.0  0
 C97  CONST_08  C18   C17  C16  C14     0.00   0.0  0
 C97  CONST_09  C18   O19  C14  C16     0.00   0.0  0
 C97  CONST_10  O19   C18  C17  C16     0.00   0.0  0
 C97  CONST_11  O19   C14  C16  C17     0.00   0.0  0
 C97  CONST_12  C07   C03  C02  C01   180.00   0.0  0
 C97  CONST_13  S20   C06  C01  C02   180.00   0.0  0
 C97  CONST_14  S20   C06  C05  C04   180.00   0.0  0
 C97  CONST_15  C07   C03  C04  C05   180.00   0.0  0
 C97  CONST_16  C18   O19  C14  C11   180.00   0.0  0
 C97  CONST_17  C17   C16  C14  C11   180.00   0.0  0
 C97  CONST_18  H051  C05  C06  C01   180.00   0.0  0
 C97  CONST_19  H041  C04  C03  C02   180.00   0.0  0
 C97  CONST_20  H051  C05  C04  C03   180.00   0.0  0
 C97  CONST_21  H011  C01  C02  C03   180.00   0.0  0
 C97  CONST_22  H021  C02  C03  C04   180.00   0.0  0
 C97  CONST_23  H011  C01  C06  C05   180.00   0.0  0
 C97  CONST_24  H041  C04  C05  C06   180.00   0.0  0
 C97  CONST_25  H021  C02  C01  C06   180.00   0.0  0
 C97  CONST_26  H181  C18  O19  C14   180.00   0.0  0
 C97  CONST_27  H171  C17  C16  C14   180.00   0.0  0
 C97  CONST_28  H181  C18  C17  C16   180.00   0.0  0
 C97  CONST_29  H161  C16  C17  C18   180.00   0.0  0
 C97  CONST_30  H161  C16  C14  O19   180.00   0.0  0
 C97  CONST_31  H171  C17  C18  O19   180.00   0.0  0
 C97  CONST_32  C13   C10  N09  C08   180.00   0.0  0
 C97  CONST_33  O12   C10  N09  C08     0.00   0.0  0
 C97  CONST_34  C13   C10  N09  C11     0.00   0.0  0
 C97  CONST_35  O12   C10  N09  C11   180.00   0.0  0
 C97  Var_01    N23   S20  C06  C01   -69.76  30.0  2
 C97  Var_02    O21   S20  C06  C01   171.67  30.0  2
 C97  Var_03    O22   S20  C06  C01    41.52  30.0  2
 C97  Var_04    C08   C07  C03  C02    88.64  30.0  2
 C97  Var_05    C08   C07  C03  C04   -88.49  30.0  2
 C97  Var_06    N23   S20  C06  C05   110.79  30.0  2
 C97  Var_07    O21   S20  C06  C05    -7.78  30.0  2
 C97  Var_08    O22   S20  C06  C05  -137.93  30.0  2
 C97  Var_09    N09   C11  C14  C16   -11.19  30.0  1
 C97  Var_10    O19   C14  C11  N09   171.25  30.0  2
 C97  Var_11    H072  C07  C03  C02   -32.46  30.0  2
 C97  Var_12    H071  C07  C03  C02  -150.78  30.0  2
 C97  Var_13    H072  C07  C03  C04   150.40  30.0  2
 C97  Var_14    H071  C07  C03  C04    32.08  30.0  2
 C97  Var_15    H111  C11  C14  C16  -132.14  30.0  1
 C97  Var_16    H112  C11  C14  C16   112.82  30.0  1
 C97  Var_17    H111  C11  C14  O19    50.30  30.0  1
 C97  Var_18    H112  C11  C14  O19   -64.74  30.0  1
 C97  Var_19    N09   C08  C07  C03   177.32  30.0  2
 C97  Var_20    C14   C11  N09  C08   -94.53  30.0  3
 C97  Var_21    C14   C11  N09  C10    83.74  30.0  3
 C97  Var_22    H081  C08  C07  C03    55.08  30.0  2
 C97  Var_23    H082  C08  C07  C03   -61.72  30.0  2
 C97  Var_24    H232  N23  S20  C06   161.13  30.0  3
 C97  Var_25    H231  N23  S20  C06   -74.01  30.0  3
 C97  Var_26    C10   N09  C08  C07   -87.14  30.0  2
 C97  Var_27    C11   N09  C08  C07    91.19  30.0  2
 C97  Var_28    N15   C13  C10  N09  -170.96  30.0  1
 C97  Var_29    O12   C10  C13  N15    11.78  30.0  3
 C97  Var_30    H111  C11  N09  C08    27.24  30.0  3
 C97  Var_31    H112  C11  N09  C08   141.76  30.0  3
 C97  Var_32    H152  N15  C13  C10   178.49  30.0  3
 C97  Var_33    H151  N15  C13  C10   -65.95  30.0  3
 C97  Var_34    H111  C11  N09  C10  -154.50  30.0  3
 C97  Var_35    H112  C11  N09  C10   -39.98  30.0  3
 C97  Var_36    H081  C08  N09  C10    35.44  30.0  3
 C97  Var_37    H082  C08  N09  C10   150.98  30.0  3
 C97  Var_38    H081  C08  N09  C11  -146.23  30.0  3
 C97  Var_39    H082  C08  N09  C11   -30.69  30.0  3
 C97  Var_40    H132  C13  C10  N09    63.65  30.0  1
 C97  Var_41    H131  C13  C10  N09   -51.06  30.0  1
 C97  Var_42    H072  C07  C08  N09   -61.19  30.0  3
 C97  Var_43    H071  C07  C08  N09    56.38  30.0  3
 C97  Var_44    H132  C13  C10  O12  -113.61  30.0  1
 C97  Var_45    H131  C13  C10  O12   131.68  30.0  1
 C97  Var_46    H232  N23  S20  O21   -84.05  30.0  3
 C97  Var_47    H231  N23  S20  O21    40.81  30.0  3
 C97  Var_48    H232  N23  S20  O22    46.70  30.0  3
 C97  Var_49    H231  N23  S20  O22   171.57  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
 C97  plan-1  C11   0.020
 C97  plan-1  C14   0.020
 C97  plan-1  C16   0.020
 C97  plan-1  C17   0.020
 C97  plan-1  C18   0.020
 C97  plan-1  O19   0.020
 C97  plan-1  H161  0.020
 C97  plan-1  H171  0.020
 C97  plan-1  H181  0.020
 C97  plan-2  C01   0.020
 C97  plan-2  C02   0.020
 C97  plan-2  C03   0.020
 C97  plan-2  C04   0.020
 C97  plan-2  C05   0.020
 C97  plan-2  C06   0.020
 C97  plan-2  C07   0.020
 C97  plan-2  S20   0.020
 C97  plan-2  H011  0.020
 C97  plan-2  H021  0.020
 C97  plan-2  H041  0.020
 C97  plan-2  H051  0.020
 C97  plan-3  C08   0.020
 C97  plan-3  C10   0.020
 C97  plan-3  C11   0.020
 C97  plan-3  C13   0.020
 C97  plan-3  N09   0.020
 C97  plan-3  O12   0.020

