# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:35:41 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: phenyl N-sulfamoylmorpholine-4-carboximidoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N=C(Oc1ccccc1)N2CCOCC2
#
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
 BE9  BE9  'phenyl N-sulfamoylmorpholine-4-carboximidoate'  ligand  34  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BE9
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
 BE9  C4    C  CR6   0   0.338  -1.2133   1.1340  -0.3025
 BE9  C5    C  CR16  0  -0.310  -1.7514   2.0889  -1.1497
 BE9  C6    C  CR16  0  -0.249  -2.4874   3.1325  -0.6072
 BE9  C8    C  C     0   0.731   0.4748  -0.5189  -0.2386
 BE9  C15   C  CH2   0  -0.332   2.5397  -0.3204   1.0283
 BE9  C2    C  CR16  0  -0.249  -2.1245   2.2561   1.5971
 BE9  C3    C  CR16  0  -0.309  -1.3961   1.1981   1.0699
 BE9  O7    O  O2    0  -0.497  -0.5208   0.0988  -0.9019
 BE9  N14   N  NT    0  -0.456   1.5052   0.2205   0.1545
 BE9  C19   C  CH2   0  -0.339   1.8050   1.5660  -0.3230
 BE9  C18   C  CH2   0  -0.178   3.1970   1.5768  -0.9392
 BE9  O17   O  O2    0  -0.478   4.1743   1.0916  -0.0505
 BE9  C16   C  CH2   0  -0.186   3.8907  -0.2320   0.3433
 BE9  N9    N  N     0  -0.661   0.4413  -1.7982  -0.0385
 BE9  S10   S  S     0   1.440  -0.9446  -2.6099  -0.3223
 BE9  N13   N  NC2   0  -0.883  -0.4618  -4.0636   0.3036
 BE9  O12   O  OS    0  -0.671  -2.0539  -2.0219   0.4220
 BE9  O11   O  OS    0  -0.684  -1.1681  -2.8473  -1.7415
 BE9  C1    C  CR16  0  -0.259  -2.6712   3.2241   0.7661
 BE9  H5    H  HCR6  0   0.280  -1.5956   2.0167  -2.2186
 BE9  H6    H  HCR6  0   0.267  -2.9117   3.8802  -1.2641
 BE9  H15A  H  HCH2  0   0.289   2.3081  -1.3506   1.2824
 BE9  H2    H  HCR6  0   0.269  -2.2699   2.3133   2.6677
 BE9  H3    H  HCR6  0   0.281  -0.9997   0.4367   1.7292
 BE9  H19   H  HCH2  0   0.287   1.0972   1.8930  -1.0794
 BE9  H19A  H  HCH2  0   0.269   1.7476   2.2612   0.5183
 BE9  H18   H  HCH2  0   0.217   3.1813   0.9834  -1.8638
 BE9  H18A  H  HCH2  0   0.256   3.4641   2.6017  -1.1985
 BE9  H16   H  HCH2  0   0.253   4.6717  -0.5463   1.0361
 BE9  H16A  H  HCH2  0   0.218   3.9089  -0.9072  -0.5228
 BE9  HN13  H  HNC2  0   0.407  -0.2952  -4.0124   1.3035
 BE9  HN1A  H  HNC2  0   0.411  -1.1592  -4.7769   0.1144
 BE9  H1    H  HCR6  0   0.263  -3.2387   4.0432   1.1865
 BE9  H15   H  HCH2  0   0.268   2.5447   0.2693   1.9495

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
 BE9  C4   C5    aromatic  1.385  0.020  1.385
 BE9  C4   C3    aromatic  1.386  0.020  1.386
 BE9  C4   O7    single    1.382  0.020  1.382
 BE9  C5   C6    aromatic  1.387  0.020  1.387
 BE9  C6   C1    aromatic  1.389  0.020  1.389
 BE9  C8   O7    single    1.346  0.020  1.346
 BE9  C8   N14   single    1.328  0.020  1.328
 BE9  C8   N9    double    1.295  0.020  1.295
 BE9  C15  N14   single    1.458  0.020  1.458
 BE9  C15  C16   single    1.517  0.020  1.517
 BE9  C2   C3    aromatic  1.389  0.020  1.389
 BE9  C2   C1    aromatic  1.388  0.020  1.388
 BE9  N14  C19   single    1.459  0.020  1.459
 BE9  C19  C18   single    1.522  0.020  1.522
 BE9  C18  O17   single    1.407  0.020  1.407
 BE9  O17  C16   single    1.410  0.020  1.410
 BE9  N9   S10   single    1.631  0.020  1.631
 BE9  S10  N13   single    1.655  0.020  1.655
 BE9  S10  O12   double    1.460  0.020  1.460
 BE9  S10  O11   double    1.456  0.020  1.456
 BE9  C5   H5    single    0.930  0.020  1.080
 BE9  C6   H6    single    0.930  0.020  1.080
 BE9  C15  H15   single    0.970  0.020  1.090
 BE9  C15  H15A  single    0.970  0.020  1.090
 BE9  C2   H2    single    0.930  0.020  1.080
 BE9  C3   H3    single    0.930  0.020  1.080
 BE9  C19  H19   single    0.970  0.020  1.090
 BE9  C19  H19A  single    0.970  0.020  1.090
 BE9  C18  H18   single    0.970  0.020  1.090
 BE9  C18  H18A  single    0.970  0.020  1.090
 BE9  C16  H16   single    0.970  0.020  1.090
 BE9  C16  H16A  single    0.970  0.020  1.090
 BE9  N13  HN13  single    0.890  0.020  1.040
 BE9  N13  HN1A  single    0.890  0.020  1.040
 BE9  C1   H1    single    0.930  0.020  1.080

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
 BE9  O7    C4   C3    122.01  3.000
 BE9  O7    C4   C5    116.47  3.000
 BE9  C3    C4   C5    121.50  3.000
 BE9  H5    C5   C6    120.83  3.000
 BE9  H5    C5   C4    120.13  3.000
 BE9  C6    C5   C4    119.04  3.000
 BE9  H6    C6   C1    120.20  3.000
 BE9  H6    C6   C5    119.37  3.000
 BE9  C1    C6   C5    120.43  3.000
 BE9  N9    C8   N14   121.63  3.000
 BE9  N9    C8   O7    120.67  3.000
 BE9  N14   C8   O7    117.66  3.000
 BE9  H15A  C15  H15   108.38  3.000
 BE9  H15A  C15  C16   110.53  3.000
 BE9  H15   C15  C16   110.17  3.000
 BE9  H15A  C15  N14   109.93  3.000
 BE9  H15   C15  N14   107.94  3.000
 BE9  C16   C15  N14   109.85  3.000
 BE9  H2    C2   C1    120.18  3.000
 BE9  H2    C2   C3    119.11  3.000
 BE9  C1    C2   C3    120.71  3.000
 BE9  H3    C3   C2    119.79  3.000
 BE9  H3    C3   C4    121.49  3.000
 BE9  C2    C3   C4    118.71  3.000
 BE9  C8    O7   C4    120.03  3.000
 BE9  C19   N14  C15   113.11  3.000
 BE9  C19   N14  C8    125.18  3.000
 BE9  C15   N14  C8    121.43  3.000
 BE9  H19A  C19  H19   108.08  3.000
 BE9  H19A  C19  C18   110.80  3.000
 BE9  H19   C19  C18   108.17  3.000
 BE9  H19A  C19  N14   108.90  3.000
 BE9  H19   C19  N14   111.82  3.000
 BE9  C18   C19  N14   109.08  3.000
 BE9  H18A  C18  H18   108.13  3.000
 BE9  H18A  C18  O17   107.71  3.000
 BE9  H18   C18  O17   110.80  3.000
 BE9  H18A  C18  C19   109.08  3.000
 BE9  H18   C18  C19   108.89  3.000
 BE9  O17   C18  C19   112.15  3.000
 BE9  C16   O17  C18   111.13  3.000
 BE9  H16A  C16  H16   108.18  3.000
 BE9  H16A  C16  O17   110.71  3.000
 BE9  H16   C16  O17   107.71  3.000
 BE9  H16A  C16  C15   109.57  3.000
 BE9  H16   C16  C15   109.52  3.000
 BE9  O17   C16  C15   111.10  3.000
 BE9  S10   N9   C8    119.12  3.000
 BE9  O11   S10  O12   116.49  3.000
 BE9  O11   S10  N13   105.68  3.000
 BE9  O12   S10  N13   112.50  3.000
 BE9  O11   S10  N9    112.41  3.000
 BE9  O12   S10  N9    110.89  3.000
 BE9  N13   S10  N9     97.09  3.000
 BE9  HN1A  N13  HN13  109.38  3.000
 BE9  HN1A  N13  S10   110.26  3.000
 BE9  HN13  N13  S10   112.10  3.000
 BE9  H1    C1   C2    120.14  3.000
 BE9  H1    C1   C6    120.26  3.000
 BE9  C2    C1   C6    119.61  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
 BE9  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 BE9  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 BE9  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 BE9  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 BE9  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 BE9  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 BE9  CONST_07  O7    C4   C5   C6    180.00   0.0  0
 BE9  CONST_08  O7    C4   C3   C2    180.00   0.0  0
 BE9  CONST_09  H6    C6   C5   C4    180.00   0.0  0
 BE9  CONST_10  H2    C2   C3   C4    180.00   0.0  0
 BE9  CONST_11  H3    C3   C4   C5    180.00   0.0  0
 BE9  CONST_12  H1    C1   C6   C5    180.00   0.0  0
 BE9  CONST_13  H5    C5   C4   C3    180.00   0.0  0
 BE9  CONST_14  O7    C8   N14  C15   180.00   0.0  0
 BE9  CONST_15  N9    C8   N14  C15     0.00   0.0  0
 BE9  CONST_16  C19   N14  C8   O7      0.00   0.0  0
 BE9  CONST_18  S10   N9   C8   N14   180.00   0.0  0
 BE9  CONST_19  S10   N9   C8   O7      0.00   0.0  0
 BE9  Var_01    C18   C19  N14  C15    52.27  30.0  1
 BE9  Var_02    O17   C16  C15  N14    55.65  30.0  1
 BE9  Var_03    O17   C18  C19  N14   -54.74  30.0  1
 BE9  Var_04    C16   C15  N14  C19   -53.24  30.0  1
 BE9  Var_05    N14   C8   O7   C4    -59.51  30.0  1
 BE9  Var_06    C3    C4   O7   C8    -30.22  30.0  2
 BE9  Var_07    N13   S10  N9   C8   -171.99  30.0  3
 BE9  Var_08    HN13  N13  S10  N9     65.42  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
 BE9  plan-1  C4   0.020
 BE9  plan-1  C5   0.020
 BE9  plan-1  C6   0.020
 BE9  plan-1  C2   0.020
 BE9  plan-1  C3   0.020
 BE9  plan-1  O7   0.020
 BE9  plan-1  C1   0.020
 BE9  plan-1  H5   0.020
 BE9  plan-1  H6   0.020
 BE9  plan-1  H2   0.020
 BE9  plan-1  H3   0.020
 BE9  plan-1  H1   0.020
 BE9  plan-2  C8   0.020
 BE9  plan-2  C15  0.020
 BE9  plan-2  O7   0.020
 BE9  plan-2  N14  0.020
 BE9  plan-2  C19  0.020
 BE9  plan-2  N9   0.020
 BE9  plan-2  S10  0.020

