# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:49:43 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)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
 2BI  2BI  2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide  ligand  26  19  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2BI
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
 2BI  C1   C   CR6   0  -0.137  -0.3175  -0.8408  -0.4812
 2BI  C2   C   CR6   0  -0.019  -0.7056  -1.2459   0.7931
 2BI  C3   C   CR16  0  -0.150  -1.8471  -0.7162   1.3668
 2BI  C4   C   CR6   0   0.001  -2.6060   0.2105   0.6698
 2BI  C5   C   CR6   0   0.021  -2.2202   0.6174  -0.6035
 2BI  C6   C   CR16  0  -0.200  -1.0732   0.0919  -1.1718
 2BI  S7   S   S     0   1.395   1.1193  -1.5063  -1.2903
 2BI  O8   O   OS    0  -0.626   1.0800  -2.9507  -1.2345
 2BI  O9   O   OS    0  -0.614   1.2449  -0.8300  -2.5622
 2BI  N10  N   NC1   0  -0.863   2.3763  -1.0642  -0.3153
 2BI  C11  C   CR5   0   0.545   2.7106   0.2399  -0.0162
 2BI  N12  N   N     0  -0.211   2.0974   1.2550  -0.5553
 2BI  O13  O   O     0  -0.336   2.6900   2.3582  -0.0077
 2BI  C14  C   CR5   0   0.456   3.6485   1.9942   0.8455
 2BI  C15  C   CR15  0  -0.527   3.7186   0.6413   0.8915
 2BI  C16  C   CH3   0  -0.751   4.3989   3.0639   1.5440
 2BI  CL7  CL  CL    0  -0.069   0.2108  -2.3736   1.7095
 2BI  CL8  CL  CL    0  -0.056  -4.0164   0.8476   1.4001
 2BI  CL9  CL  CL    0  -0.067  -3.1457   1.7660  -1.4774
 2BI  H1   H   HCR6  0   0.324  -2.1474  -1.0225   2.3589
 2BI  H2   H   HCR6  0   0.321  -0.7753   0.4150  -2.1588
 2BI  H3   H   HNC1  0   0.449   2.8125  -1.8077   0.2135
 2BI  H4   H   HCR5  0   0.293   4.3788   0.0219   1.4743
 2BI  H5   H   HCH3  0   0.271   4.1267   4.0485   1.1700
 2BI  H6   H   HCH3  0   0.275   4.1956   3.0367   2.6143
 2BI  H7   H   HCH3  0   0.275   5.4708   2.9279   1.4078

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
 2BI  C16  C14  single    1.482  0.020  1.482
 2BI  C14  O13  aromatic  1.334  0.020  1.334
 2BI  C14  C15  aromatic  1.355  0.020  1.355
 2BI  O13  N12  aromatic  1.367  0.020  1.367
 2BI  C15  C11  aromatic  1.415  0.020  1.415
 2BI  CL9  C5   single    1.714  0.020  1.714
 2BI  CL8  C4   single    1.711  0.020  1.711
 2BI  N12  C11  aromatic  1.303  0.020  1.303
 2BI  C5   C4   aromatic  1.391  0.020  1.391
 2BI  C5   C6   aromatic  1.384  0.020  1.384
 2BI  C11  N10  single    1.379  0.020  1.379
 2BI  C4   C3   aromatic  1.386  0.020  1.386
 2BI  C6   C1   aromatic  1.385  0.020  1.385
 2BI  O8   S7   double    1.446  0.020  1.446
 2BI  C3   C2   aromatic  1.383  0.020  1.383
 2BI  C1   C2   aromatic  1.392  0.020  1.392
 2BI  C1   S7   single    1.778  0.020  1.778
 2BI  C2   CL7  single    1.718  0.020  1.718
 2BI  N10  S7   single    1.651  0.020  1.651
 2BI  S7   O9   double    1.446  0.020  1.446
 2BI  C3   H1   single    0.930  0.020  1.080
 2BI  C6   H2   single    0.930  0.020  1.080
 2BI  N10  H3   single    0.860  0.020  1.020
 2BI  C15  H4   single    0.930  0.020  1.080
 2BI  C16  H5   single    0.970  0.020  1.090
 2BI  C16  H6   single    0.970  0.020  1.090
 2BI  C16  H7   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
 2BI  S7   C1   C6   117.78  3.000
 2BI  S7   C1   C2   122.20  3.000
 2BI  C6   C1   C2   120.01  3.000
 2BI  CL7  C2   C3   118.06  3.000
 2BI  CL7  C2   C1   122.04  3.000
 2BI  C3   C2   C1   119.89  3.000
 2BI  H1   C3   C4   119.93  3.000
 2BI  H1   C3   C2   120.11  3.000
 2BI  C4   C3   C2   119.97  3.000
 2BI  CL8  C4   C5   120.68  3.000
 2BI  C5   C4   C3   120.26  3.000
 2BI  CL8  C4   C3   119.06  3.000
 2BI  CL9  C5   C6   119.51  3.000
 2BI  C6   C5   C4   119.65  3.000
 2BI  CL9  C5   C4   120.84  3.000
 2BI  H2   C6   C5   119.35  3.000
 2BI  H2   C6   C1   120.43  3.000
 2BI  C5   C6   C1   120.22  3.000
 2BI  N10  S7   O9   109.15  3.000
 2BI  O9   S7   O8   120.23  3.000
 2BI  N10  S7   O8   105.39  3.000
 2BI  O9   S7   C1   107.18  3.000
 2BI  N10  S7   C1   104.25  3.000
 2BI  O8   S7   C1   109.53  3.000
 2BI  H3   N10  C11  118.50  3.000
 2BI  H3   N10  S7   116.13  3.000
 2BI  C11  N10  S7   124.46  3.000
 2BI  C15  C11  N12  112.32  3.000
 2BI  N12  C11  N10  122.21  3.000
 2BI  C15  C11  N10  125.47  3.000
 2BI  O13  N12  C11  105.01  3.000
 2BI  C14  O13  N12  110.34  3.000
 2BI  C16  C14  C15  132.72  3.000
 2BI  C15  C14  O13  109.34  3.000
 2BI  C16  C14  O13  117.94  3.000
 2BI  H4   C15  C14  128.63  3.000
 2BI  H4   C15  C11  128.39  3.000
 2BI  C14  C15  C11  102.98  3.000
 2BI  H7   C16  H6   107.66  3.000
 2BI  H7   C16  H5   108.44  3.000
 2BI  H6   C16  H5   108.27  3.000
 2BI  H7   C16  C14  110.45  3.000
 2BI  H6   C16  C14  110.52  3.000
 2BI  H5   C16  C14  111.38  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
 2BI  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 2BI  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 2BI  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 2BI  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 2BI  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 2BI  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 2BI  CONST_07  O13  C14  C15  C11    0.00   0.0  0
 2BI  CONST_08  C14  O13  N12  C11    0.00   0.0  0
 2BI  CONST_09  C15  C14  O13  N12    0.00   0.0  0
 2BI  CONST_10  C14  C15  C11  N12    0.00   0.0  0
 2BI  CONST_11  C15  C11  N12  O13    0.00   0.0  0
 2BI  CONST_12  CL9  C5   C6   C1   180.00   0.0  0
 2BI  CONST_13  CL8  C4   C3   C2   180.00   0.0  0
 2BI  CONST_14  CL9  C5   C4   C3   180.00   0.0  0
 2BI  CONST_15  S7   C1   C2   C3   180.00   0.0  0
 2BI  CONST_16  CL7  C2   C3   C4   180.00   0.0  0
 2BI  CONST_17  S7   C1   C6   C5   180.00   0.0  0
 2BI  CONST_18  CL8  C4   C5   C6   180.00   0.0  0
 2BI  CONST_19  CL7  C2   C1   C6   180.00   0.0  0
 2BI  CONST_20  C14  C15  C11  N10  180.00   0.0  0
 2BI  CONST_21  O13  N12  C11  N10  180.00   0.0  0
 2BI  CONST_22  C16  C14  C15  C11  180.00   0.0  0
 2BI  CONST_23  C16  C14  O13  N12  180.00   0.0  0
 2BI  CONST_24  H1   C3   C2   C1   180.00   0.0  0
 2BI  CONST_25  H2   C6   C1   C2   180.00   0.0  0
 2BI  CONST_26  H4   C15  C11  N12  180.00   0.0  0
 2BI  CONST_27  C15  C11  N10  S7   180.00   0.0  0
 2BI  CONST_28  N12  C11  N10  S7     0.00   0.0  0
 2BI  CONST_29  H3   N10  C11  N12  180.00   0.0  0
 2BI  Var_01    C11  N10  S7   C1   -60.30  30.0  1
 2BI  Var_02    O8   S7   C1   C2    50.09  30.0  2
 2BI  Var_03    H5   C16  C14  O13   -6.39  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
 2BI  plan-1  N10  0.020
 2BI  plan-1  C11  0.020
 2BI  plan-1  N12  0.020
 2BI  plan-1  O13  0.020
 2BI  plan-1  C14  0.020
 2BI  plan-1  C15  0.020
 2BI  plan-1  C16  0.020
 2BI  plan-1  H4   0.020
 2BI  plan-2  C1   0.020
 2BI  plan-2  C2   0.020
 2BI  plan-2  C3   0.020
 2BI  plan-2  C4   0.020
 2BI  plan-2  C5   0.020
 2BI  plan-2  C6   0.020
 2BI  plan-2  S7   0.020
 2BI  plan-2  CL7  0.020
 2BI  plan-2  CL8  0.020
 2BI  plan-2  CL9  0.020
 2BI  plan-2  H1   0.020
 2BI  plan-2  H2   0.020
 2BI  plan-3  S7   0.020
 2BI  plan-3  N10  0.020
 2BI  plan-3  C11  0.020
 2BI  plan-3  H3   0.020

