# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 15:12:47 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)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
 9E8  9E8  1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea  ligand  39  23  .  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_9E8
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
 9E8  N1   N   NC2   0  -0.887   7.7735  -0.6980  -0.2884
 9E8  C1   C   CR6   0  -0.222   5.2313  -0.0186  -0.0272
 9E8  C2   C   CR16  0  -0.218   4.5830   0.0029   1.1976
 9E8  C3   C   CR16  0  -0.293   3.3094  -0.5384   1.2940
 9E8  C4   C   CR6   0   0.134   2.6816  -1.0952   0.1846
 9E8  C5   C   CR16  0  -0.292   3.3552  -1.1002  -1.0371
 9E8  C6   C   CR16  0  -0.202   4.6258  -0.5661  -1.1519
 9E8  C7   C   CH2   0  -0.229   0.2628  -0.5846  -0.1195
 9E8  C    C   CH2   0  -0.554   1.2875  -1.6422   0.2841
 9E8  C8   C   C     0   0.747  -2.1681  -0.3405  -0.0657
 9E8  C10  C   CR16  0  -0.200  -6.3327   1.1816  -0.1012
 9E8  C11  C   CR16  0  -0.325  -4.9980   0.8019  -0.0898
 9E8  C12  C   CR6   0   0.387  -4.6512  -0.5516  -0.1002
 9E8  C13  C   CR6   0  -0.063  -7.3331   0.2264  -0.1221
 9E8  C14  C   CR16  0  -0.357  -5.6799  -1.5003  -0.1216
 9E8  C15  C   CR16  0  -0.201  -7.0091  -1.1211  -0.1324
 9E8  O8   O   O     0  -0.518  -2.1029   0.8800  -0.0548
 9E8  N8   N   NH1   0  -0.791  -3.3506  -1.0415  -0.0897
 9E8  CL1  CL  CL    0  -0.141  -8.9985   0.7145  -0.1351
 9E8  N7   N   NH1   0  -0.694  -1.0714  -1.1337  -0.0372
 9E8  S    S   S     0   1.361   6.8528   0.6694  -0.1788
 9E8  O1   O   OS    0  -0.653   7.1246   1.4397   1.0276
 9E8  O2   O   OS    0  -0.668   6.9808   1.3364  -1.4667
 9E8  H1   H   HNC2  0   0.419   8.6832  -0.5014  -0.6954
 9E8  H2   H   HNC2  0   0.416   7.8814  -1.1697   0.6038
 9E8  H3   H   HCR6  0   0.282   5.0549   0.4303   2.0714
 9E8  H4   H   HCR6  0   0.266   2.8019  -0.5296   2.2507
 9E8  H5   H   HCR6  0   0.266   2.8806  -1.5307  -1.9102
 9E8  H6   H   HCR6  0   0.284   5.1330  -0.5806  -2.1075
 9E8  H7   H   HCH2  0   0.248   0.3411   0.2730   0.5498
 9E8  H8   H   HCH2  0   0.237   0.4849  -0.2260  -1.1305
 9E8  H9   H   HCH2  0   0.263   1.1898  -2.5138  -0.3688
 9E8  H10  H   HCH2  0   0.265   1.0831  -1.9740   1.3040
 9E8  H12  H   HCR6  0   0.289  -4.2417   1.5676  -0.0725
 9E8  H13  H   HCR6  0   0.277  -5.4397  -2.5570  -0.1305
 9E8  H14  H   HCR6  0   0.281  -7.7827  -1.8765  -0.1486
 9E8  H15  H   HNH1  0   0.411  -3.2826  -2.0477  -0.0910
 9E8  H16  H   HNH1  0   0.400  -1.1713  -2.1252  -0.1884
 9E8  H11  H   HCR6  0   0.278  -6.5799   2.2348  -0.0927

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
 9E8  N7   C7   single    1.445  0.020  1.445
 9E8  N7   C8   single    1.354  0.020  1.354
 9E8  C7   C    single    1.527  0.020  1.527
 9E8  C11  C10  aromatic  1.388  0.020  1.388
 9E8  C11  C12  aromatic  1.397  0.020  1.397
 9E8  N8   C8   single    1.375  0.020  1.375
 9E8  N8   C12  single    1.390  0.020  1.390
 9E8  C8   O8   double    1.222  0.020  1.222
 9E8  C10  C13  aromatic  1.383  0.020  1.383
 9E8  C12  C14  aromatic  1.400  0.020  1.400
 9E8  C    C4   single    1.501  0.020  1.501
 9E8  C13  CL1  single    1.735  0.020  1.735
 9E8  C13  C15  aromatic  1.386  0.020  1.386
 9E8  C14  C15  aromatic  1.382  0.020  1.382
 9E8  C4   C3   aromatic  1.391  0.020  1.391
 9E8  C4   C5   aromatic  1.395  0.020  1.395
 9E8  C3   C2   aromatic  1.387  0.020  1.387
 9E8  C5   C6   aromatic  1.383  0.020  1.383
 9E8  C2   C1   aromatic  1.386  0.020  1.386
 9E8  C6   C1   aromatic  1.390  0.020  1.390
 9E8  C1   S    single    1.768  0.020  1.768
 9E8  N1   S    single    1.652  0.020  1.652
 9E8  O2   S    double    1.456  0.020  1.456
 9E8  S    O1   double    1.457  0.020  1.457
 9E8  N1   H1   single    0.890  0.020  1.040
 9E8  N1   H2   single    0.890  0.020  1.040
 9E8  C2   H3   single    0.930  0.020  1.080
 9E8  C3   H4   single    0.930  0.020  1.080
 9E8  C5   H5   single    0.930  0.020  1.080
 9E8  C6   H6   single    0.930  0.020  1.080
 9E8  C7   H7   single    0.970  0.020  1.090
 9E8  C7   H8   single    0.970  0.020  1.090
 9E8  C    H9   single    0.970  0.020  1.090
 9E8  C    H10  single    0.970  0.020  1.090
 9E8  C10  H11  single    0.930  0.020  1.080
 9E8  C11  H12  single    0.930  0.020  1.080
 9E8  C14  H13  single    0.930  0.020  1.080
 9E8  C15  H14  single    0.930  0.020  1.080
 9E8  N8   H15  single    0.860  0.020  1.020
 9E8  N7   H16  single    0.860  0.020  1.020

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
 9E8  H2   N1   H1   110.30  3.000
 9E8  H2   N1   S    112.68  3.000
 9E8  H1   N1   S    111.43  3.000
 9E8  S    C1   C6   118.92  3.000
 9E8  S    C1   C2   119.92  3.000
 9E8  C6   C1   C2   121.17  3.000
 9E8  H3   C2   C3   119.92  3.000
 9E8  H3   C2   C1   121.08  3.000
 9E8  C3   C2   C1   119.00  3.000
 9E8  H4   C3   C4   119.75  3.000
 9E8  H4   C3   C2   119.24  3.000
 9E8  C4   C3   C2   121.00  3.000
 9E8  C    C4   C5   120.35  3.000
 9E8  C5   C4   C3   118.81  3.000
 9E8  C    C4   C3   120.81  3.000
 9E8  H5   C5   C6   119.29  3.000
 9E8  H5   C5   C4   119.72  3.000
 9E8  C6   C5   C4   120.99  3.000
 9E8  H6   C6   C5   119.92  3.000
 9E8  H6   C6   C1   121.05  3.000
 9E8  C5   C6   C1   119.03  3.000
 9E8  H8   C7   H7   107.12  3.000
 9E8  H8   C7   N7   111.35  3.000
 9E8  H7   C7   N7   109.27  3.000
 9E8  H8   C7   C    109.55  3.000
 9E8  H7   C7   C    109.52  3.000
 9E8  N7   C7   C    109.96  3.000
 9E8  H10  C    H9   107.39  3.000
 9E8  H10  C    C7   109.38  3.000
 9E8  H9   C    C7   109.53  3.000
 9E8  H10  C    C4   110.28  3.000
 9E8  H9   C    C4   109.51  3.000
 9E8  C7   C    C4   110.70  3.000
 9E8  N7   C8   N8   113.48  3.000
 9E8  N8   C8   O8   123.72  3.000
 9E8  N7   C8   O8   122.80  3.000
 9E8  H11  C10  C13  120.47  3.000
 9E8  H11  C10  C11  119.08  3.000
 9E8  C13  C10  C11  120.45  3.000
 9E8  H12  C11  C12  120.98  3.000
 9E8  H12  C11  C10  118.78  3.000
 9E8  C12  C11  C10  120.25  3.000
 9E8  N8   C12  C14  116.68  3.000
 9E8  C14  C12  C11  118.31  3.000
 9E8  N8   C12  C11  125.00  3.000
 9E8  CL1  C13  C15  119.85  3.000
 9E8  C15  C13  C10  120.16  3.000
 9E8  CL1  C13  C10  119.99  3.000
 9E8  H13  C14  C15  118.72  3.000
 9E8  H13  C14  C12  119.88  3.000
 9E8  C15  C14  C12  121.40  3.000
 9E8  H14  C15  C14  119.77  3.000
 9E8  H14  C15  C13  120.80  3.000
 9E8  C14  C15  C13  119.44  3.000
 9E8  H15  N8   C12  114.50  3.000
 9E8  H15  N8   C8   116.79  3.000
 9E8  C12  N8   C8   128.71  3.000
 9E8  H16  N7   C8   119.54  3.000
 9E8  H16  N7   C7   117.17  3.000
 9E8  C8   N7   C7   121.61  3.000
 9E8  O2   S    O1   118.28  3.000
 9E8  O1   S    C1   107.81  3.000
 9E8  O2   S    C1   109.56  3.000
 9E8  O1   S    N1   112.87  3.000
 9E8  O2   S    N1   105.75  3.000
 9E8  C1   S    N1   101.23  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
 9E8  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 9E8  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 9E8  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 9E8  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 9E8  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 9E8  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 9E8  CONST_07  C14  C12  C11  C10    0.00   0.0  0
 9E8  CONST_08  C14  C15  C13  C10    0.00   0.0  0
 9E8  CONST_09  C15  C13  C10  C11    0.00   0.0  0
 9E8  CONST_10  C15  C14  C12  C11    0.00   0.0  0
 9E8  CONST_11  C13  C10  C11  C12    0.00   0.0  0
 9E8  CONST_12  C13  C15  C14  C12    0.00   0.0  0
 9E8  CONST_13  C    C4   C3   C2   180.00   0.0  0
 9E8  CONST_14  S    C1   C2   C3   180.00   0.0  0
 9E8  CONST_15  S    C1   C6   C5   180.00   0.0  0
 9E8  CONST_16  C    C4   C5   C6   180.00   0.0  0
 9E8  CONST_17  N8   C12  C11  C10  180.00   0.0  0
 9E8  CONST_18  CL1  C13  C10  C11  180.00   0.0  0
 9E8  CONST_19  CL1  C13  C15  C14  180.00   0.0  0
 9E8  CONST_20  N8   C12  C14  C15  180.00   0.0  0
 9E8  CONST_21  H4   C3   C2   C1   180.00   0.0  0
 9E8  CONST_22  H5   C5   C6   C1   180.00   0.0  0
 9E8  CONST_23  H6   C6   C1   C2   180.00   0.0  0
 9E8  CONST_24  H3   C2   C3   C4   180.00   0.0  0
 9E8  CONST_25  H14  C15  C13  C10  180.00   0.0  0
 9E8  CONST_26  H13  C14  C12  C11  180.00   0.0  0
 9E8  CONST_27  H11  C10  C11  C12  180.00   0.0  0
 9E8  CONST_28  H12  C11  C10  C13  180.00   0.0  0
 9E8  CONST_29  C11  C12  N8   C8     0.00   0.0  0
 9E8  CONST_30  C14  C12  N8   C8   180.00   0.0  0
 9E8  CONST_31  H15  N8   C12  C11  180.00   0.0  0
 9E8  CONST_32  O8   C8   N8   C12    0.00   0.0  0
 9E8  CONST_33  N7   C8   N8   C12  180.00   0.0  0
 9E8  CONST_34  O8   C8   N7   C7     0.00   0.0  0
 9E8  CONST_35  N8   C8   N7   C7   180.00   0.0  0
 9E8  CONST_36  H16  N7   C8   O8   180.00   0.0  0
 9E8  Var_01    C2   C1   S    N1   106.04  30.0  2
 9E8  Var_02    C7   C    C4   C3    93.96  30.0  2
 9E8  Var_03    N7   C7   C    C4   179.15  30.0  2
 9E8  Var_04    H1   N1   S    C1   160.36  30.0  3
 9E8  Var_05    C8   N7   C7   C    165.82  30.0  2

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
 9E8  plan-1  C1   0.020
 9E8  plan-1  C2   0.020
 9E8  plan-1  C3   0.020
 9E8  plan-1  C4   0.020
 9E8  plan-1  C5   0.020
 9E8  plan-1  C6   0.020
 9E8  plan-1  C    0.020
 9E8  plan-1  S    0.020
 9E8  plan-1  H3   0.020
 9E8  plan-1  H4   0.020
 9E8  plan-1  H5   0.020
 9E8  plan-1  H6   0.020
 9E8  plan-2  C10  0.020
 9E8  plan-2  C11  0.020
 9E8  plan-2  C12  0.020
 9E8  plan-2  C13  0.020
 9E8  plan-2  C14  0.020
 9E8  plan-2  C15  0.020
 9E8  plan-2  N8   0.020
 9E8  plan-2  CL1  0.020
 9E8  plan-2  H12  0.020
 9E8  plan-2  H13  0.020
 9E8  plan-2  H14  0.020
 9E8  plan-2  H11  0.020
 9E8  plan-3  C7   0.020
 9E8  plan-3  C8   0.020
 9E8  plan-3  C12  0.020
 9E8  plan-3  O8   0.020
 9E8  plan-3  N8   0.020
 9E8  plan-3  N7   0.020
 9E8  plan-3  H15  0.020
 9E8  plan-3  H16  0.020

