# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:25:28 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(c1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
#
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
 RO5  RO5  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide  ligand  33  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RO5
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
 RO5  C5    C   CR16  0  -0.230   4.3652   1.0019   2.1911
 RO5  C6    C   CR16  0  -0.245   4.0212  -0.1600   1.5220
 RO5  C10   C   CR16  0  -0.288   4.3113   2.2276   1.5394
 RO5  C1    C   C     0   0.791   0.5588  -1.0833  -0.3612
 RO5  O1    O   O     0  -0.438   0.6518  -0.0546  -0.9822
 RO5  N1    N   NH1   0  -0.742  -0.6003  -1.5828   0.1816
 RO5  C4    C   CR5   0   0.316  -1.8358  -0.9857   0.1117
 RO5  O3    O   OS    0  -0.642   3.9843  -2.6381  -0.1478
 RO5  C15   C   CR15  0   0.031  -3.4506   0.4177  -0.3525
 RO5  C14   C   CR5   0  -0.389  -4.1793  -0.4796   0.3502
 RO5  C12   C   CR16  0  -0.269   3.5674   1.1567  -0.4666
 RO5  O2    O   OS    0  -0.620   3.1357  -1.2817  -2.0814
 RO5  BR2   BR  BR    0   0.038  -5.9891  -0.4372   0.7367
 RO5  S16   S   S2    0   0.270  -3.1752  -1.7765   0.8927
 RO5  N17   N   N     0  -0.389  -2.1240   0.1211  -0.4819
 RO5  N5    N   NC1   0  -0.851   1.6424  -1.9017  -0.1117
 RO5  C11   C   CR6   0  -0.184   3.6213  -0.0596   0.1948
 RO5  C8    C   CR6   0   0.135   3.9141   2.3240   0.2090
 RO5  C20   C   CH2   0  -0.503   3.8967   3.6461  -0.5055
 RO5  C21   C   CH3   0  -0.657   5.1651   3.8675  -1.3266
 RO5  H5    H   HCR6  0   0.273   4.6771   0.9510   3.2254
 RO5  H6    H   HCR6  0   0.288   4.0677  -1.1140   2.0296
 RO5  H10   H   HCR6  0   0.264   4.5808   3.1286   2.0775
 RO5  H1    H   HNH1  0   0.439  -0.5498  -2.4590   0.6796
 RO5  HA    H   HNC1  0   0.449   1.5748  -2.7244   0.4771
 RO5  H15   H   HCR5  0   0.295  -3.8452   1.3197  -0.7972
 RO5  H12   H   HCR6  0   0.276   3.2589   1.2089  -1.5023
 RO5  H201  H   HCH2  0   0.248   3.0252   3.6960  -1.1620
 RO5  H202  H   HCH2  0   0.247   3.7866   4.4516   0.2231
 RO5  H211  H   HCH3  0   0.236   5.1313   4.8302  -1.8373
 RO5  H212  H   HCH3  0   0.229   6.0524   3.8548  -0.6928
 RO5  H213  H   HCH3  0   0.229   5.2850   3.0918  -2.0842
 RO5  S2    S   S     0   1.395   3.1859  -1.5406  -0.6593

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
 RO5  C5   C6    aromatic  1.384  0.020  1.384
 RO5  C5   C10   aromatic  1.389  0.020  1.389
 RO5  C6   C11   aromatic  1.390  0.020  1.390
 RO5  C10  C8    aromatic  1.392  0.020  1.392
 RO5  C1   O1    double    1.205  0.020  1.205
 RO5  C1   N1    single    1.374  0.020  1.374
 RO5  C1   N5    single    1.381  0.020  1.381
 RO5  N1   C4    single    1.374  0.020  1.374
 RO5  C4   S16   aromatic  1.740  0.020  1.740
 RO5  C4   N17   aromatic  1.289  0.020  1.289
 RO5  O3   S2    double    1.450  0.020  1.450
 RO5  C15  C14   aromatic  1.353  0.020  1.353
 RO5  C15  N17   aromatic  1.365  0.020  1.365
 RO5  C14  BR2   single    1.851  0.020  1.851
 RO5  C14  S16   aromatic  1.728  0.020  1.728
 RO5  C12  C11   aromatic  1.386  0.020  1.386
 RO5  C12  C8    aromatic  1.392  0.020  1.392
 RO5  O2   S2    double    1.446  0.020  1.446
 RO5  N5   S2    single    1.677  0.020  1.677
 RO5  S2   C11   single    1.764  0.020  1.764
 RO5  C8   C20   single    1.503  0.020  1.503
 RO5  C20  C21   single    1.527  0.020  1.527
 RO5  C5   H5    single    0.930  0.020  1.080
 RO5  C6   H6    single    0.930  0.020  1.080
 RO5  C10  H10   single    0.930  0.020  1.080
 RO5  N1   H1    single    0.860  0.020  1.020
 RO5  N5   HA    single    0.860  0.020  1.020
 RO5  C15  H15   single    0.930  0.020  1.080
 RO5  C12  H12   single    0.930  0.020  1.080
 RO5  C20  H201  single    0.970  0.020  1.090
 RO5  C20  H202  single    0.970  0.020  1.090
 RO5  C21  H211  single    0.970  0.020  1.090
 RO5  C21  H212  single    0.970  0.020  1.090
 RO5  C21  H213  single    0.970  0.020  1.090

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
 RO5  H5    C5   C10   120.09  3.000
 RO5  H5    C5   C6    119.63  3.000
 RO5  C10   C5   C6    120.28  3.000
 RO5  H6    C6   C11   121.61  3.000
 RO5  H6    C6   C5    120.19  3.000
 RO5  C11   C6   C5    118.20  3.000
 RO5  H10   C10  C8    119.22  3.000
 RO5  H10   C10  C5    119.41  3.000
 RO5  C8    C10  C5    121.37  3.000
 RO5  N5    C1   N1    112.04  3.000
 RO5  N5    C1   O1    122.58  3.000
 RO5  N1    C1   O1    125.38  3.000
 RO5  H1    N1   C4    116.58  3.000
 RO5  H1    N1   C1    117.93  3.000
 RO5  C4    N1   C1    125.49  3.000
 RO5  N17   C4   S16   115.14  3.000
 RO5  N17   C4   N1    126.71  3.000
 RO5  S16   C4   N1    118.14  3.000
 RO5  H15   C15  N17   119.82  3.000
 RO5  H15   C15  C14   124.81  3.000
 RO5  N17   C15  C14   115.37  3.000
 RO5  S16   C14  BR2   121.33  3.000
 RO5  S16   C14  C15   110.36  3.000
 RO5  BR2   C14  C15   128.31  3.000
 RO5  H12   C12  C8    119.67  3.000
 RO5  H12   C12  C11   120.69  3.000
 RO5  C8    C12  C11   119.64  3.000
 RO5  C14   S16  C4     88.01  3.000
 RO5  C15   N17  C4    111.12  3.000
 RO5  HA    N5   S2    115.19  3.000
 RO5  HA    N5   C1    122.25  3.000
 RO5  S2    N5   C1    122.39  3.000
 RO5  S2    C11  C12   119.75  3.000
 RO5  S2    C11  C6    118.21  3.000
 RO5  C12   C11  C6    122.04  3.000
 RO5  C20   C8   C12   120.26  3.000
 RO5  C20   C8   C10   121.24  3.000
 RO5  C12   C8   C10   118.48  3.000
 RO5  H202  C20  H201  106.68  3.000
 RO5  H202  C20  C21   109.61  3.000
 RO5  H201  C20  C21   109.44  3.000
 RO5  H202  C20  C8    109.45  3.000
 RO5  H201  C20  C8    109.59  3.000
 RO5  C21   C20  C8    111.94  3.000
 RO5  H213  C21  H212  107.81  3.000
 RO5  H213  C21  H211  107.82  3.000
 RO5  H212  C21  H211  107.92  3.000
 RO5  H213  C21  C20   111.20  3.000
 RO5  H212  C21  C20   111.20  3.000
 RO5  H211  C21  C20   110.74  3.000
 RO5  C11   S2   N5    104.47  3.000
 RO5  C11   S2   O2    109.54  3.000
 RO5  N5    S2   O2    109.13  3.000
 RO5  C11   S2   O3    109.19  3.000
 RO5  N5    S2   O3    103.21  3.000
 RO5  O2    S2   O3    120.08  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
 RO5  CONST_01  C12   C11  C6   C5     0.00   0.0  0
 RO5  CONST_02  C12   C8   C10  C5     0.00   0.0  0
 RO5  CONST_03  C8    C10  C5   C6     0.00   0.0  0
 RO5  CONST_04  C8    C12  C11  C6     0.00   0.0  0
 RO5  CONST_05  C11   C6   C5   C10    0.00   0.0  0
 RO5  CONST_06  C11   C12  C8   C10    0.00   0.0  0
 RO5  CONST_07  C15   C14  S16  C4     0.00   0.0  0
 RO5  CONST_08  C14   C15  N17  C4     0.00   0.0  0
 RO5  CONST_09  S16   C4   N17  C15    0.00   0.0  0
 RO5  CONST_10  N17   C4   S16  C14    0.00   0.0  0
 RO5  CONST_11  N17   C15  C14  S16    0.00   0.0  0
 RO5  CONST_12  S2    C11  C6   C5   180.00   0.0  0
 RO5  CONST_13  C20   C8   C10  C5   180.00   0.0  0
 RO5  CONST_14  C14   S16  C4   N1   180.00   0.0  0
 RO5  CONST_15  C15   N17  C4   N1   180.00   0.0  0
 RO5  CONST_16  BR2   C14  S16  C4   180.00   0.0  0
 RO5  CONST_17  N17   C15  C14  BR2  180.00   0.0  0
 RO5  CONST_18  C8    C12  C11  S2   180.00   0.0  0
 RO5  CONST_19  C20   C8   C12  C11  180.00   0.0  0
 RO5  CONST_20  H10   C10  C5   C6   180.00   0.0  0
 RO5  CONST_21  H12   C12  C11  C6   180.00   0.0  0
 RO5  CONST_22  H6    C6   C5   C10  180.00   0.0  0
 RO5  CONST_23  H15   C15  N17  C4   180.00   0.0  0
 RO5  CONST_24  H5    C5   C6   C11  180.00   0.0  0
 RO5  CONST_25  S16   C4   N1   C1   180.00   0.0  0
 RO5  CONST_26  N17   C4   N1   C1     0.00   0.0  0
 RO5  CONST_27  H1    N1   C4   S16    0.00   0.0  0
 RO5  CONST_28  C4    N1   C1   O1     0.00   0.0  0
 RO5  CONST_29  N5    C1   N1   C4   180.00   0.0  0
 RO5  CONST_30  S2    N5   C1   O1     0.00   0.0  0
 RO5  CONST_31  S2    N5   C1   N1   180.00   0.0  0
 RO5  CONST_32  HA    N5   C1   O1   180.00   0.0  0
 RO5  Var_01    O3    S2   C11  C6   -32.08  30.0  2
 RO5  Var_02    C21   C20  C8   C10   96.75  30.0  2
 RO5  Var_03    C11   S2   N5   C1    64.64  30.0  3
 RO5  Var_04    H211  C21  C20  C8   179.91  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
 RO5  plan-1  N1   0.020
 RO5  plan-1  C4   0.020
 RO5  plan-1  C15  0.020
 RO5  plan-1  C14  0.020
 RO5  plan-1  BR2  0.020
 RO5  plan-1  S16  0.020
 RO5  plan-1  N17  0.020
 RO5  plan-1  H15  0.020
 RO5  plan-2  C5   0.020
 RO5  plan-2  C6   0.020
 RO5  plan-2  C10  0.020
 RO5  plan-2  C12  0.020
 RO5  plan-2  C11  0.020
 RO5  plan-2  C8   0.020
 RO5  plan-2  C20  0.020
 RO5  plan-2  H5   0.020
 RO5  plan-2  H6   0.020
 RO5  plan-2  H10  0.020
 RO5  plan-2  H12  0.020
 RO5  plan-2  S2   0.020
 RO5  plan-3  C1   0.020
 RO5  plan-3  O1   0.020
 RO5  plan-3  N1   0.020
 RO5  plan-3  C4   0.020
 RO5  plan-3  N5   0.020
 RO5  plan-3  H1   0.020
 RO5  plan-3  HA   0.020
 RO5  plan-3  S2   0.020

