# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:31:27 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O
#
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
 EON  EON  1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea  ligand  38  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EON
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
 EON  C2   C  CR6   0   0.341  -4.5856   0.1678   0.1125
 EON  C3   C  CR6   0   0.260  -3.3645   0.7002  -0.3376
 EON  C4   C  CR16  0  -0.285  -3.2462   2.0702  -0.5234
 EON  C5   C  CR16  0  -0.282  -4.3125   2.9172  -0.2482
 EON  C6   C  CR16  0  -0.253  -5.5142   2.3890   0.1912
 EON  C7   C  CR16  0  -0.386  -5.6571   1.0169   0.3631
 EON  C9   C  C     0   0.715  -1.0277  -0.0087  -0.2064
 EON  N10  N  NH1   0  -0.776  -0.2058  -1.0426  -0.5733
 EON  C14  C  CR6   0  -0.232   3.3460  -0.2896   0.1524
 EON  C15  C  CR16  0  -0.230   3.8494  -1.5613   0.3780
 EON  C16  C  CR16  0  -0.370   2.9916  -2.6414   0.2913
 EON  C17  C  CR6   0   0.316   1.6472  -2.4532  -0.0064
 EON  O20  O  OS    0  -0.653   3.6421   2.2907   0.4555
 EON  C1   C  CH3   0  -0.435  -5.8354  -1.7791   0.6507
 EON  O1   O  O2    0  -0.472  -4.6202  -1.1705   0.2596
 EON  N8   N  NH1   0  -0.768  -2.3169  -0.1871  -0.6221
 EON  O11  O  O     0  -0.497  -0.6435   0.9688   0.4092
 EON  C12  C  CR6   0   0.306   1.1430  -1.1613  -0.2389
 EON  C13  C  CR16  0  -0.274   2.0097  -0.0798  -0.1612
 EON  S19  S  S     0   1.359   4.4402   1.0893   0.2439
 EON  O21  O  OS    0  -0.669   5.5113   0.8013   1.1876
 EON  N22  N  NC2   0  -0.887   5.1424   1.0462  -1.2549
 EON  H1   H  HCR6  0   0.265  -2.3184   2.4800  -0.8960
 EON  H2   H  HCR6  0   0.255  -4.2006   3.9833  -0.3924
 EON  H3   H  HCR6  0   0.258  -6.3541   3.0383   0.4003
 EON  H4   H  HCR6  0   0.282  -6.6052   0.6256   0.7053
 EON  H5   H  HNH1  0   0.412  -0.6249  -1.8505  -1.0080
 EON  H6   H  HCR6  0   0.286   4.8904  -1.7222   0.6216
 EON  H7   H  HCR6  0   0.290   3.3658  -3.6411   0.4749
 EON  H8   H  HCH3  0   0.231  -6.1602  -1.4431   1.6386
 EON  H9   H  HCH3  0   0.231  -6.6355  -1.5877  -0.0686
 EON  H10  H  HCH3  0   0.262  -5.6450  -2.8486   0.6893
 EON  H11  H  HNH1  0   0.406  -2.5854  -1.0966  -0.9659
 EON  H12  H  HCR6  0   0.292   1.6447   0.9168  -0.3537
 EON  H13  H  HOH1  0   0.488   1.2170  -4.3149   0.0157
 EON  H14  H  HNC2  0   0.414   4.5027   1.3343  -1.9886
 EON  H15  H  HNC2  0   0.417   5.9802   1.6210  -1.2839
 EON  O18  O  OH1   0  -0.616   0.7732  -3.4655  -0.0930

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
 EON  C5   C6   aromatic  1.384  0.020  1.384
 EON  C5   C4   aromatic  1.389  0.020  1.389
 EON  C6   C7   aromatic  1.390  0.020  1.390
 EON  C4   C3   aromatic  1.388  0.020  1.388
 EON  O11  C9   double    1.217  0.020  1.217
 EON  C7   C2   aromatic  1.390  0.020  1.390
 EON  C3   C2   aromatic  1.406  0.020  1.406
 EON  C3   N8   single    1.402  0.020  1.402
 EON  C9   N8   single    1.366  0.020  1.366
 EON  C9   N10  single    1.371  0.020  1.371
 EON  C2   O1   single    1.347  0.020  1.347
 EON  N10  C12  single    1.395  0.020  1.395
 EON  O1   C1   single    1.414  0.020  1.414
 EON  O18  C17  single    1.340  0.020  1.340
 EON  C12  C17  aromatic  1.406  0.020  1.406
 EON  C12  C13  aromatic  1.388  0.020  1.388
 EON  C17  C16  aromatic  1.390  0.020  1.390
 EON  C13  C14  aromatic  1.389  0.020  1.389
 EON  C16  C15  aromatic  1.382  0.020  1.382
 EON  C14  C15  aromatic  1.386  0.020  1.386
 EON  C14  S19  single    1.763  0.020  1.763
 EON  N22  S19  single    1.656  0.020  1.656
 EON  S19  O21  double    1.456  0.020  1.456
 EON  S19  O20  double    1.458  0.020  1.458
 EON  C4   H1   single    0.930  0.020  1.080
 EON  C5   H2   single    0.930  0.020  1.080
 EON  C6   H3   single    0.930  0.020  1.080
 EON  C7   H4   single    0.930  0.020  1.080
 EON  N10  H5   single    0.860  0.020  1.020
 EON  C15  H6   single    0.930  0.020  1.080
 EON  C16  H7   single    0.930  0.020  1.080
 EON  C1   H8   single    0.970  0.020  1.090
 EON  C1   H9   single    0.970  0.020  1.090
 EON  C1   H10  single    0.970  0.020  1.090
 EON  N8   H11  single    0.860  0.020  1.020
 EON  C13  H12  single    0.930  0.020  1.080
 EON  O18  H13  single    0.850  0.020  0.980
 EON  N22  H14  single    0.890  0.020  1.040
 EON  N22  H15  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
 EON  O1   C2   C7   124.58  3.000
 EON  O1   C2   C3   115.69  3.000
 EON  C7   C2   C3   119.73  3.000
 EON  N8   C3   C4   122.27  3.000
 EON  N8   C3   C2   118.31  3.000
 EON  C4   C3   C2   119.39  3.000
 EON  H1   C4   C5   119.74  3.000
 EON  H1   C4   C3   119.59  3.000
 EON  C5   C4   C3   120.66  3.000
 EON  H2   C5   C6   120.55  3.000
 EON  H2   C5   C4   119.67  3.000
 EON  C6   C5   C4   119.77  3.000
 EON  H3   C6   C7   119.25  3.000
 EON  H3   C6   C5   120.41  3.000
 EON  C7   C6   C5   120.34  3.000
 EON  H4   C7   C6   119.11  3.000
 EON  H4   C7   C2   120.79  3.000
 EON  C6   C7   C2   120.10  3.000
 EON  O11  C9   N8   123.81  3.000
 EON  N8   C9   N10  112.70  3.000
 EON  O11  C9   N10  123.49  3.000
 EON  H5   N10  C12  115.91  3.000
 EON  H5   N10  C9   118.06  3.000
 EON  C12  N10  C9   125.44  3.000
 EON  S19  C14  C13  119.40  3.000
 EON  S19  C14  C15  118.93  3.000
 EON  C13  C14  C15  121.66  3.000
 EON  H6   C15  C16  119.70  3.000
 EON  H6   C15  C14  121.53  3.000
 EON  C16  C15  C14  118.77  3.000
 EON  H7   C16  C17  119.70  3.000
 EON  H7   C16  C15  119.75  3.000
 EON  C17  C16  C15  120.54  3.000
 EON  O18  C17  C12  116.71  3.000
 EON  C12  C17  C16  120.44  3.000
 EON  O18  C17  C16  122.85  3.000
 EON  H10  C1   H9   108.91  3.000
 EON  H10  C1   H8   108.81  3.000
 EON  H9   C1   H8   108.88  3.000
 EON  H10  C1   O1   106.42  3.000
 EON  H9   C1   O1   111.82  3.000
 EON  H8   C1   O1   111.90  3.000
 EON  C1   O1   C2   118.68  3.000
 EON  H11  N8   C9   118.20  3.000
 EON  H11  N8   C3   116.16  3.000
 EON  C9   N8   C3   124.11  3.000
 EON  C13  C12  C17  118.86  3.000
 EON  C13  C12  N10  123.43  3.000
 EON  C17  C12  N10  117.68  3.000
 EON  H12  C13  C12  119.91  3.000
 EON  H12  C13  C14  120.37  3.000
 EON  C12  C13  C14  119.72  3.000
 EON  N22  S19  O21  105.64  3.000
 EON  O21  S19  O20  118.14  3.000
 EON  N22  S19  O20  112.65  3.000
 EON  O20  S19  C14  108.20  3.000
 EON  O21  S19  C14  109.60  3.000
 EON  N22  S19  C14  101.30  3.000
 EON  H15  N22  H14  109.77  3.000
 EON  H15  N22  S19  111.15  3.000
 EON  H14  N22  S19  112.31  3.000
 EON  H13  O18  C17  110.97  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
 EON  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 EON  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 EON  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 EON  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 EON  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 EON  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 EON  CONST_07  C17  C12  C13  C14    0.00   0.0  0
 EON  CONST_08  C17  C16  C15  C14    0.00   0.0  0
 EON  CONST_09  C12  C17  C16  C15    0.00   0.0  0
 EON  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 EON  CONST_11  C13  C12  C17  C16    0.00   0.0  0
 EON  CONST_12  C13  C14  C15  C16    0.00   0.0  0
 EON  CONST_13  O1   C2   C3   C4   180.00   0.0  0
 EON  CONST_14  N8   C3   C4   C5   180.00   0.0  0
 EON  CONST_15  O1   C2   C7   C6   180.00   0.0  0
 EON  CONST_16  N8   C3   C2   C7   180.00   0.0  0
 EON  CONST_17  C16  C17  C12  N10  180.00   0.0  0
 EON  CONST_18  C14  C13  C12  N10  180.00   0.0  0
 EON  CONST_19  O18  C17  C16  C15  180.00   0.0  0
 EON  CONST_20  S19  C14  C15  C16  180.00   0.0  0
 EON  CONST_21  S19  C14  C13  C12  180.00   0.0  0
 EON  CONST_22  O18  C17  C12  C13  180.00   0.0  0
 EON  CONST_23  H3   C6   C7   C2   180.00   0.0  0
 EON  CONST_24  H1   C4   C3   C2   180.00   0.0  0
 EON  CONST_25  H2   C5   C4   C3   180.00   0.0  0
 EON  CONST_26  H4   C7   C2   C3   180.00   0.0  0
 EON  CONST_27  H7   C16  C15  C14  180.00   0.0  0
 EON  CONST_28  H12  C13  C14  C15  180.00   0.0  0
 EON  CONST_29  H6   C15  C16  C17  180.00   0.0  0
 EON  CONST_36  O11  C9   N8   C3     0.00   0.0  0
 EON  CONST_37  C12  N10  C9   O11    0.00   0.0  0
 EON  CONST_38  N10  C9   N8   C3   180.00   0.0  0
 EON  CONST_39  C12  N10  C9   N8   180.00   0.0  0
 EON  Var_01    N22  S19  C14  C15   81.59  30.0  2
 EON  Var_02    H8   C1   O1   C2   -62.31  30.0  3
 EON  Var_03    H14  N22  S19  C14   71.95  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
 EON  plan-1  C2   0.020
 EON  plan-1  C3   0.020
 EON  plan-1  C4   0.020
 EON  plan-1  C5   0.020
 EON  plan-1  C6   0.020
 EON  plan-1  C7   0.020
 EON  plan-1  O1   0.020
 EON  plan-1  N8   0.020
 EON  plan-1  H1   0.020
 EON  plan-1  H2   0.020
 EON  plan-1  H3   0.020
 EON  plan-1  H4   0.020
 EON  plan-2  N10  0.020
 EON  plan-2  C14  0.020
 EON  plan-2  C15  0.020
 EON  plan-2  C16  0.020
 EON  plan-2  C17  0.020
 EON  plan-2  C12  0.020
 EON  plan-2  C13  0.020
 EON  plan-2  S19  0.020
 EON  plan-2  H6   0.020
 EON  plan-2  H7   0.020
 EON  plan-2  H12  0.020
 EON  plan-2  O18  0.020
 EON  plan-3  C3   0.020
 EON  plan-3  C9   0.020
 EON  plan-3  N10  0.020
 EON  plan-3  N8   0.020
 EON  plan-3  O11  0.020
 EON  plan-3  C12  0.020
 EON  plan-3  H5   0.020
 EON  plan-3  H11  0.020

