# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 22:10:30 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
#
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
 N71  N71  N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea  ligand  36  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N71
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
 N71  N1   N  NH1   0  -0.681  -0.8382  -0.6369   1.7681
 N71  C4   C  C     0   0.739  -1.6747  -0.8460   0.7232
 N71  C5   C  CH2   0  -0.284   0.5006  -1.1644   1.7726
 N71  C6   C  CH2   0  -0.614   1.4453  -0.2993   0.9344
 N71  C7   C  CR6   0  -0.168   4.0327   0.1678  -0.0357
 N71  C8   C  CR16  0  -0.233   4.1495  -0.0584  -1.4007
 N71  C10  C  CR16  0  -0.233   5.4506   1.9571  -1.5750
 N71  N    N  NH1   0  -0.776  -2.8937  -0.2179   0.8594
 N71  O    O  O     0  -0.496  -1.3867  -1.5343  -0.2387
 N71  C1   C  CR5   0   0.455  -5.8669   0.1380  -0.9583
 N71  C11  C  CR16  0  -0.242   5.3260   2.1694  -0.2078
 N71  C12  C  CR16  0  -0.232   4.6149   1.2717   0.5739
 N71  C2   C  CR15  0  -0.559  -5.1672   0.4128   0.1650
 N71  C3   C  CR5   0   0.511  -3.9235  -0.2428  -0.0492
 N71  C9   C  CR16  0  -0.241   4.8657   0.8466  -2.1696
 N71  N2   N  N     0  -0.210  -3.8905  -0.8540  -1.2024
 N71  O3   O  O     0  -0.348  -5.1193  -0.6098  -1.7705
 N71  S    S  S     0   1.204   3.1038  -0.9727   0.9525
 N71  H1   H  HNH1  0   0.409  -1.0758   0.0272   2.4874
 N71  H2   H  HCH2  0   0.282   0.8388  -1.1953   2.8066
 N71  H3   H  HCH2  0   0.269   0.4921  -2.1870   1.3988
 N71  H4   H  HCH2  0   0.309   1.1291  -0.2595  -0.1085
 N71  H5   H  HCH2  0   0.309   1.5046   0.7172   1.3254
 N71  H6   H  HCR6  0   0.286   3.6958  -0.9248  -1.8627
 N71  H7   H  HCR6  0   0.275   6.0089   2.6597  -2.1792
 N71  H8   H  HNH1  0   0.423  -3.0788   0.3037   1.7020
 N71  H9   H  HCH3  0   0.270  -7.1916   1.1175  -2.3104
 N71  H10  H  HCH3  0   0.270  -7.8214  -0.3820  -1.6337
 N71  H11  H  HCH3  0   0.267  -7.7366   1.0702  -0.6320
 N71  H12  H  HCR6  0   0.275   5.7851   3.0331   0.2533
 N71  H13  H  HCR6  0   0.285   4.5225   1.4339   1.6395
 N71  H14  H  HCR5  0   0.288  -5.4746   0.9903   1.0206
 N71  H15  H  HCR6  0   0.275   4.9687   0.6810  -3.2334
 N71  C    C  CH3   0  -0.745  -7.2281   0.5048  -1.4088
 N71  O1   O  OS    0  -0.669   3.6040  -0.9169   2.3257
 N71  O2   O  OS    0  -0.667   3.0771  -2.2672   0.2730

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
 N71  C    C1   single    1.480  0.020  1.480
 N71  O3   C1   aromatic  1.333  0.020  1.333
 N71  O3   N2   aromatic  1.376  0.020  1.376
 N71  C1   C2   aromatic  1.352  0.020  1.352
 N71  N2   C3   aromatic  1.306  0.020  1.306
 N71  C2   C3   aromatic  1.422  0.020  1.422
 N71  C3   N    single    1.374  0.020  1.374
 N71  N    C4   single    1.378  0.020  1.378
 N71  O    C4   double    1.217  0.020  1.217
 N71  C4   N1   single    1.355  0.020  1.355
 N71  N1   C5   single    1.439  0.020  1.439
 N71  C9   C8   aromatic  1.387  0.020  1.387
 N71  C9   C10  aromatic  1.389  0.020  1.389
 N71  C6   C5   single    1.531  0.020  1.531
 N71  C6   S    single    1.790  0.020  1.790
 N71  C8   C7   aromatic  1.389  0.020  1.389
 N71  C10  C11  aromatic  1.389  0.020  1.389
 N71  C7   S    single    1.772  0.020  1.772
 N71  C7   C12  aromatic  1.389  0.020  1.389
 N71  C11  C12  aromatic  1.387  0.020  1.387
 N71  S    O2   double    1.462  0.020  1.462
 N71  S    O1   double    1.463  0.020  1.463
 N71  N1   H1   single    0.860  0.020  1.020
 N71  C5   H2   single    0.970  0.020  1.090
 N71  C5   H3   single    0.970  0.020  1.090
 N71  C6   H4   single    0.970  0.020  1.090
 N71  C6   H5   single    0.970  0.020  1.090
 N71  C8   H6   single    0.930  0.020  1.080
 N71  C10  H7   single    0.930  0.020  1.080
 N71  N    H8   single    0.860  0.020  1.020
 N71  C    H9   single    0.970  0.020  1.090
 N71  C    H10  single    0.970  0.020  1.090
 N71  C    H11  single    0.970  0.020  1.090
 N71  C11  H12  single    0.930  0.020  1.080
 N71  C12  H13  single    0.930  0.020  1.080
 N71  C2   H14  single    0.930  0.020  1.080
 N71  C9   H15  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
 N71  H1   N1   C5   117.31  3.000
 N71  H1   N1   C4   120.46  3.000
 N71  C5   N1   C4   121.35  3.000
 N71  O    C4   N    123.03  3.000
 N71  O    C4   N1   123.41  3.000
 N71  N    C4   N1   113.55  3.000
 N71  H3   C5   H2   107.58  3.000
 N71  H3   C5   C6   110.34  3.000
 N71  H2   C5   C6   110.15  3.000
 N71  H3   C5   N1   109.63  3.000
 N71  H2   C5   N1   107.61  3.000
 N71  C6   C5   N1   111.43  3.000
 N71  H5   C6   H4   108.94  3.000
 N71  H5   C6   S    107.25  3.000
 N71  H4   C6   S    106.98  3.000
 N71  H5   C6   C5   111.34  3.000
 N71  H4   C6   C5   111.43  3.000
 N71  S    C6   C5   110.71  3.000
 N71  S    C7   C12  119.11  3.000
 N71  C12  C7   C8   121.72  3.000
 N71  S    C7   C8   119.17  3.000
 N71  H6   C8   C9   120.17  3.000
 N71  H6   C8   C7   121.01  3.000
 N71  C9   C8   C7   118.83  3.000
 N71  H7   C10  C9   119.83  3.000
 N71  H7   C10  C11  119.78  3.000
 N71  C9   C10  C11  120.38  3.000
 N71  H8   N    C3   115.12  3.000
 N71  H8   N    C4   118.74  3.000
 N71  C3   N    C4   126.13  3.000
 N71  O3   C1   C2   109.27  3.000
 N71  C2   C1   C    132.74  3.000
 N71  O3   C1   C    117.99  3.000
 N71  H12  C11  C12  119.64  3.000
 N71  H12  C11  C10  120.23  3.000
 N71  C12  C11  C10  120.13  3.000
 N71  H13  C12  C11  120.14  3.000
 N71  H13  C12  C7   121.04  3.000
 N71  C11  C12  C7   118.82  3.000
 N71  H14  C2   C3   128.06  3.000
 N71  H14  C2   C1   128.42  3.000
 N71  C3   C2   C1   103.52  3.000
 N71  N2   C3   C2   111.78  3.000
 N71  C2   C3   N    123.21  3.000
 N71  N2   C3   N    125.01  3.000
 N71  H15  C9   C10  120.23  3.000
 N71  H15  C9   C8   119.64  3.000
 N71  C10  C9   C8   120.13  3.000
 N71  O3   N2   C3   105.02  3.000
 N71  N2   O3   C1   110.42  3.000
 N71  O2   S    O1   118.45  3.000
 N71  O1   S    C7   108.65  3.000
 N71  O2   S    C7   108.68  3.000
 N71  O1   S    C6   108.18  3.000
 N71  O2   S    C6   108.15  3.000
 N71  C7   S    C6   103.76  3.000
 N71  H11  C    H10  108.41  3.000
 N71  H11  C    H9   108.31  3.000
 N71  H10  C    H9   107.73  3.000
 N71  H11  C    C1   109.98  3.000
 N71  H10  C    C1   111.21  3.000
 N71  H9   C    C1   111.10  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
 N71  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 N71  CONST_02  C10  C11  C12  C7      0.00   0.0  0
 N71  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 N71  CONST_04  C11  C12  C7   C8      0.00   0.0  0
 N71  CONST_05  C3   N2   O3   C1      0.00   0.0  0
 N71  CONST_06  N2   C3   C2   C1      0.00   0.0  0
 N71  CONST_07  C9   C8   C7   C12     0.00   0.0  0
 N71  CONST_08  C9   C10  C11  C12     0.00   0.0  0
 N71  CONST_09  N2   O3   C1   C2      0.00   0.0  0
 N71  CONST_10  O3   N2   C3   C2      0.00   0.0  0
 N71  CONST_11  O3   C1   C2   C3      0.00   0.0  0
 N71  CONST_12  O3   N2   C3   N     180.00   0.0  0
 N71  CONST_13  C1   C2   C3   N     180.00   0.0  0
 N71  CONST_14  N2   O3   C1   C     180.00   0.0  0
 N71  CONST_15  C3   C2   C1   C     180.00   0.0  0
 N71  CONST_16  S    C7   C12  C11   180.00   0.0  0
 N71  CONST_17  S    C7   C8   C9    180.00   0.0  0
 N71  CONST_18  H15  C9   C8   C7    180.00   0.0  0
 N71  CONST_19  H12  C11  C12  C7    180.00   0.0  0
 N71  CONST_20  H7   C10  C9   C8    180.00   0.0  0
 N71  CONST_21  H13  C12  C7   C8    180.00   0.0  0
 N71  CONST_22  H6   C8   C9   C10   180.00   0.0  0
 N71  CONST_23  H14  C2   C3   N2    180.00   0.0  0
 N71  CONST_24  N2   C3   N    C4      0.00   0.0  0
 N71  CONST_25  C2   C3   N    C4    180.00   0.0  0
 N71  CONST_26  H8   N    C3   C2      0.00   0.0  0
 N71  CONST_27  C3   N    C4   O       0.00   0.0  0
 N71  CONST_28  C3   N    C4   N1    180.00   0.0  0
 N71  CONST_29  O    C4   N1   C5      0.00   0.0  0
 N71  CONST_30  N    C4   N1   C5    180.00   0.0  0
 N71  CONST_31  H1   N1   C4   O     180.00   0.0  0
 N71  Var_01    C8   C7   S    C6    -90.91  30.0  2
 N71  Var_02    H9   C    C1   C2    117.01  30.0  2
 N71  Var_03    C7   S    C6   C5   -179.11  30.0  3
 N71  Var_04    S    C6   C5   N1   -179.97  30.0  2
 N71  Var_05    C6   C5   N1   C4     79.56  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
 N71  plan-1  N    0.020
 N71  plan-1  C1   0.020
 N71  plan-1  C2   0.020
 N71  plan-1  C3   0.020
 N71  plan-1  N2   0.020
 N71  plan-1  O3   0.020
 N71  plan-1  H14  0.020
 N71  plan-1  C    0.020
 N71  plan-2  C7   0.020
 N71  plan-2  C8   0.020
 N71  plan-2  C10  0.020
 N71  plan-2  C11  0.020
 N71  plan-2  C12  0.020
 N71  plan-2  C9   0.020
 N71  plan-2  S    0.020
 N71  plan-2  H6   0.020
 N71  plan-2  H7   0.020
 N71  plan-2  H12  0.020
 N71  plan-2  H13  0.020
 N71  plan-2  H15  0.020
 N71  plan-3  N1   0.020
 N71  plan-3  C4   0.020
 N71  plan-3  C5   0.020
 N71  plan-3  N    0.020
 N71  plan-3  O    0.020
 N71  plan-3  C3   0.020
 N71  plan-3  H1   0.020
 N71  plan-3  H8   0.020

