# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:33:08 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(cn1)c2ccc(cc2)[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
 8V8  8V8  4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide  ligand  26  16  .  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_8V8
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
 8V8  C2   C  CR16  0  -0.293   0.1903   1.3860  -0.0021
 8V8  C6   C  CR16  0  -0.271   0.4640  -1.0051  -0.0096
 8V8  C5   C  CR16  0  -0.211  -0.9123  -1.1623  -0.0256
 8V8  C3   C  CR16  0  -0.188  -1.1807   1.2351  -0.0149
 8V8  C1   C  CR6   0   0.017   1.0331   0.2689   0.0040
 8V8  C11  C  CR5   0   0.366   2.4693   0.4518   0.0145
 8V8  C12  C  CR15  0  -0.206   3.2932   1.5286   0.0086
 8V8  N13  N  N     0  -0.423   4.5977   1.1015   0.0111
 8V8  C14  C  CR5   0   0.487   4.5275  -0.1869   0.0188
 8V8  O15  O  O     0  -0.414   3.2701  -0.6448   0.0249
 8V8  C16  C  CH3   0  -0.727   5.6251  -1.1748   0.0134
 8V8  C4   C  CR6   0  -0.212  -1.7273  -0.0428  -0.0227
 8V8  S7   S  S     0   1.354  -3.4884  -0.2301  -0.0303
 8V8  O8   O  OS    0  -0.621  -4.0807   0.8792  -0.7503
 8V8  O9   O  OS    0  -0.612  -3.7802  -1.6026  -0.3955
 8V8  N10  N  NC2   0  -0.870  -3.8475   0.0476   1.5725
 8V8  H1   H  HCR6  0   0.234   0.6027   2.3862   0.0002
 8V8  H2   H  HCR6  0   0.252   1.0883  -1.8874  -0.0121
 8V8  H3   H  HCR6  0   0.275  -1.3354  -2.1570  -0.0449
 8V8  H4   H  HCR6  0   0.274  -1.8166   2.1096  -0.0227
 8V8  H6   H  HCR5  0   0.244   3.0399   2.5759   0.0017
 8V8  H11  H  HCH3  0   0.264   5.5556  -1.8399   0.8736
 8V8  H12  H  HCH3  0   0.253   5.5957  -1.7908  -0.8858
 8V8  H13  H  HCH3  0   0.259   6.5795  -0.6585   0.0536
 8V8  H14  H  HNC2  0   0.388  -4.7430   0.5086   1.6748
 8V8  H15  H  HNC2  0   0.380  -3.7944  -0.7857   2.1441

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
 8V8  N13  C12  aromatic  1.373  0.020  1.373
 8V8  N13  C14  aromatic  1.290  0.020  1.290
 8V8  C12  C11  aromatic  1.356  0.020  1.356
 8V8  C14  C16  single    1.477  0.020  1.477
 8V8  C14  O15  aromatic  1.338  0.020  1.338
 8V8  C11  O15  aromatic  1.358  0.020  1.358
 8V8  C11  C1   single    1.448  0.020  1.448
 8V8  C1   C6   aromatic  1.395  0.020  1.395
 8V8  C1   C2   aromatic  1.399  0.020  1.399
 8V8  C6   C5   aromatic  1.385  0.020  1.385
 8V8  C2   C3   aromatic  1.379  0.020  1.379
 8V8  C5   C4   aromatic  1.385  0.020  1.385
 8V8  C3   C4   aromatic  1.390  0.020  1.390
 8V8  C4   S7   single    1.771  0.020  1.771
 8V8  N10  S7   single    1.666  0.020  1.666
 8V8  O9   S7   double    1.450  0.020  1.450
 8V8  S7   O8   double    1.449  0.020  1.449
 8V8  C2   H1   single    0.930  0.020  1.080
 8V8  C6   H2   single    0.930  0.020  1.080
 8V8  C5   H3   single    0.930  0.020  1.080
 8V8  C3   H4   single    0.930  0.020  1.080
 8V8  C12  H6   single    0.930  0.020  1.080
 8V8  C16  H11  single    0.970  0.020  1.090
 8V8  C16  H12  single    0.970  0.020  1.090
 8V8  C16  H13  single    0.970  0.020  1.090
 8V8  N10  H14  single    0.890  0.020  1.040
 8V8  N10  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
 8V8  H1   C2   C1   120.56  3.000
 8V8  H1   C2   C3   118.69  3.000
 8V8  C1   C2   C3   120.75  3.000
 8V8  H2   C6   C1   120.64  3.000
 8V8  H2   C6   C5   118.76  3.000
 8V8  C1   C6   C5   120.59  3.000
 8V8  H3   C5   C4   120.90  3.000
 8V8  H3   C5   C6   119.57  3.000
 8V8  C4   C5   C6   119.53  3.000
 8V8  H4   C3   C4   120.81  3.000
 8V8  H4   C3   C2   119.74  3.000
 8V8  C4   C3   C2   119.44  3.000
 8V8  C11  C1   C6   121.34  3.000
 8V8  C6   C1   C2   118.89  3.000
 8V8  C11  C1   C2   119.77  3.000
 8V8  O15  C11  C12  106.44  3.000
 8V8  O15  C11  C1   118.88  3.000
 8V8  C12  C11  C1   134.68  3.000
 8V8  H6   C12  N13  121.72  3.000
 8V8  H6   C12  C11  128.99  3.000
 8V8  N13  C12  C11  109.29  3.000
 8V8  C14  N13  C12  105.01  3.000
 8V8  C16  C14  O15  118.00  3.000
 8V8  O15  C14  N13  113.13  3.000
 8V8  C16  C14  N13  128.87  3.000
 8V8  C14  O15  C11  106.13  3.000
 8V8  H13  C16  H12  108.84  3.000
 8V8  H13  C16  H11  108.49  3.000
 8V8  H12  C16  H11  107.73  3.000
 8V8  H13  C16  C14  109.57  3.000
 8V8  H12  C16  C14  111.16  3.000
 8V8  H11  C16  C14  110.98  3.000
 8V8  S7   C4   C3   119.23  3.000
 8V8  S7   C4   C5   119.98  3.000
 8V8  C3   C4   C5   120.79  3.000
 8V8  N10  S7   O9   110.90  3.000
 8V8  O9   S7   O8   121.15  3.000
 8V8  N10  S7   O8   105.21  3.000
 8V8  O8   S7   C4   109.12  3.000
 8V8  O9   S7   C4   107.54  3.000
 8V8  N10  S7   C4   101.10  3.000
 8V8  H15  N10  H14  111.36  3.000
 8V8  H15  N10  S7   113.26  3.000
 8V8  H14  N10  S7   111.33  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
 8V8  CONST_01  C12  C11  C1   C2     0.00   0.0  0
 8V8  CONST_02  O15  C11  C1   C2   180.00   0.0  0
 8V8  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 8V8  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 8V8  CONST_05  C12  C11  C1   C6   180.00   0.0  0
 8V8  CONST_06  O15  C11  C1   C6     0.00   0.0  0
 8V8  CONST_07  C3   C2   C1   C6     0.00   0.0  0
 8V8  CONST_08  C3   C4   C5   C6     0.00   0.0  0
 8V8  CONST_09  C11  C1   C6   C5   180.00   0.0  0
 8V8  CONST_10  C11  C1   C2   C3   180.00   0.0  0
 8V8  CONST_11  N13  C12  C11  C1   180.00   0.0  0
 8V8  CONST_12  C14  O15  C11  C1   180.00   0.0  0
 8V8  CONST_13  C4   C5   C6   C1     0.00   0.0  0
 8V8  CONST_14  C4   C3   C2   C1     0.00   0.0  0
 8V8  CONST_15  C14  N13  C12  C11    0.00   0.0  0
 8V8  CONST_16  N13  C14  O15  C11    0.00   0.0  0
 8V8  CONST_17  O15  C14  N13  C12    0.00   0.0  0
 8V8  CONST_18  C14  O15  C11  C12    0.00   0.0  0
 8V8  CONST_19  O15  C11  C12  N13    0.00   0.0  0
 8V8  CONST_20  S7   C4   C3   C2   180.00   0.0  0
 8V8  CONST_21  S7   C4   C5   C6   180.00   0.0  0
 8V8  CONST_22  C16  C14  O15  C11  180.00   0.0  0
 8V8  CONST_23  C16  C14  N13  C12  180.00   0.0  0
 8V8  CONST_24  H2   C6   C1   C2   180.00   0.0  0
 8V8  CONST_25  H1   C2   C1   C6   180.00   0.0  0
 8V8  CONST_26  H4   C3   C4   C5   180.00   0.0  0
 8V8  CONST_27  H3   C5   C4   C3   180.00   0.0  0
 8V8  CONST_28  H6   C12  C11  C1     0.00   0.0  0
 8V8  Var_01    N10  S7   C4   C5   101.36  30.0  2
 8V8  Var_02    H11  C16  C14  N13  122.72  30.0  2
 8V8  Var_03    H14  N10  S7   C4   146.35  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
 8V8  plan-1  C1   0.020
 8V8  plan-1  C11  0.020
 8V8  plan-1  C12  0.020
 8V8  plan-1  N13  0.020
 8V8  plan-1  C14  0.020
 8V8  plan-1  O15  0.020
 8V8  plan-1  C16  0.020
 8V8  plan-1  H6   0.020
 8V8  plan-2  C2   0.020
 8V8  plan-2  C6   0.020
 8V8  plan-2  C5   0.020
 8V8  plan-2  C3   0.020
 8V8  plan-2  C1   0.020
 8V8  plan-2  C11  0.020
 8V8  plan-2  C4   0.020
 8V8  plan-2  S7   0.020
 8V8  plan-2  H1   0.020
 8V8  plan-2  H2   0.020
 8V8  plan-2  H3   0.020
 8V8  plan-2  H4   0.020

