# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:57:14 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
#
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
 A37  A37  2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide  ligand  29  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A37
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
 A37  C    C   CR16  0  -0.201   2.8360  -1.1202   1.8993
 A37  C2   C   CR16  0  -0.197   2.6159  -2.3795   1.3681
 A37  C3   C   CR6   0  -0.024   2.1962  -2.5050   0.0535
 A37  C4   C   CR16  0  -0.186   1.9966  -1.3880  -0.7378
 A37  C5   C   CR6   0  -0.142   2.2297  -0.1306  -0.2007
 A37  C6   C   CR6   0  -0.009   2.6478   0.0100   1.1204
 A37  S    S   S     0   1.400   2.0114   1.2678  -1.2696
 A37  O    O   OS    0  -0.616   3.1609   2.1389  -1.1936
 A37  O9   O   OS    0  -0.604   1.5456   0.7853  -2.5480
 A37  N    N   NC1   0  -0.869   0.7842   2.1282  -0.5323
 A37  C11  C   CR5   0   0.758  -0.4582   1.6148  -0.3333
 A37  N12  N   N     0  -0.474  -0.8857   0.4583  -0.6901
 A37  C13  C   CR56  0   0.189  -2.1884   0.4415  -0.2234
 A37  C14  C   CR16  0  -0.284  -3.1680  -0.5366  -0.2985
 A37  C15  C   CR6   0  -0.045  -4.3888  -0.2286   0.2841
 A37  CL1  CL  CL    0  -0.123  -5.6569  -1.4113   0.2268
 A37  C17  C   CR16  0  -0.233  -4.6450   0.9884   0.9154
 A37  C18  C   CR16  0  -0.330  -3.6606   1.9678   0.9882
 A37  C19  C   CR56  0   0.348  -2.4553   1.6510   0.4086
 A37  O20  O   O     0  -0.445  -1.3181   2.4034   0.3280
 A37  CL2  CL  CL    0  -0.094   1.9096  -4.0708  -0.6087
 A37  CL3  CL  CL    0  -0.077   2.9093   1.5510   1.8374
 A37  H    H   HCR6  0   0.309   3.1553  -1.0196   2.9271
 A37  H2   H   HCR6  0   0.307   2.7686  -3.2547   1.9838
 A37  H4   H   HCR6  0   0.315   1.6618  -1.4962  -1.7592
 A37  HN   H   HNC1  0   0.459   1.0228   3.0382  -0.1549
 A37  H14  H   HCR6  0   0.290  -2.9882  -1.4858  -0.7837
 A37  H17  H   HCR6  0   0.288  -5.6155   1.1748   1.3532
 A37  H18  H   HCR6  0   0.292  -3.8462   2.9149   1.4753

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
 A37  C    C2   aromatic  1.384  0.020  1.384
 A37  C    C6   aromatic  1.385  0.020  1.385
 A37  C    H    single    0.930  0.020  1.080
 A37  C2   C3   aromatic  1.386  0.020  1.386
 A37  C2   H2   single    0.930  0.020  1.080
 A37  C3   C4   aromatic  1.383  0.020  1.383
 A37  C3   CL2  single    1.724  0.020  1.724
 A37  C4   C5   aromatic  1.387  0.020  1.387
 A37  C4   H4   single    0.930  0.020  1.080
 A37  C5   C6   aromatic  1.393  0.020  1.393
 A37  C5   S    single    1.774  0.020  1.774
 A37  C6   CL3  single    1.720  0.020  1.720
 A37  S    O    double    1.444  0.020  1.444
 A37  S    O9   double    1.444  0.020  1.444
 A37  S    N    single    1.670  0.020  1.670
 A37  N    C11  single    1.359  0.020  1.359
 A37  N    HN   single    0.860  0.020  1.020
 A37  C11  N12  aromatic  1.284  0.020  1.284
 A37  C11  O20  aromatic  1.341  0.020  1.341
 A37  N12  C13  aromatic  1.384  0.020  1.384
 A37  C13  C14  aromatic  1.386  0.020  1.386
 A37  C13  C19  aromatic  1.391  0.020  1.391
 A37  C14  C15  aromatic  1.387  0.020  1.387
 A37  C14  H14  single    0.930  0.020  1.080
 A37  C15  CL1  single    1.735  0.020  1.735
 A37  C15  C17  aromatic  1.395  0.020  1.395
 A37  C17  C18  aromatic  1.391  0.020  1.391
 A37  C17  H17  single    0.930  0.020  1.080
 A37  C18  C19  aromatic  1.374  0.020  1.374
 A37  C18  H18  single    0.930  0.020  1.080
 A37  C19  O20  aromatic  1.366  0.020  1.366

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
 A37  H    C    C6   119.92  3.000
 A37  H    C    C2   119.77  3.000
 A37  C6   C    C2   120.31  3.000
 A37  H2   C2   C3   120.65  3.000
 A37  H2   C2   C    119.70  3.000
 A37  C3   C2   C    119.65  3.000
 A37  CL2  C3   C4   119.32  3.000
 A37  CL2  C3   C2   119.81  3.000
 A37  C4   C3   C2   120.88  3.000
 A37  H4   C4   C5   120.60  3.000
 A37  H4   C4   C3   120.31  3.000
 A37  C5   C4   C3   119.09  3.000
 A37  S    C5   C6   121.94  3.000
 A37  S    C5   C4   117.43  3.000
 A37  C6   C5   C4   120.62  3.000
 A37  CL3  C6   C5   122.12  3.000
 A37  CL3  C6   C    118.42  3.000
 A37  C5   C6   C    119.45  3.000
 A37  N    S    O9   109.03  3.000
 A37  N    S    O    104.53  3.000
 A37  O9   S    O    120.33  3.000
 A37  N    S    C5   103.32  3.000
 A37  O9   S    C5   108.05  3.000
 A37  O    S    C5   110.24  3.000
 A37  HN   N    C11  119.99  3.000
 A37  HN   N    S    116.99  3.000
 A37  C11  N    S    122.80  3.000
 A37  O20  C11  N12  116.96  3.000
 A37  O20  C11  N    115.87  3.000
 A37  N12  C11  N    127.17  3.000
 A37  C13  N12  C11  103.34  3.000
 A37  C19  C13  C14  120.18  3.000
 A37  C19  C13  N12  108.87  3.000
 A37  C14  C13  N12  130.95  3.000
 A37  H14  C14  C15  121.98  3.000
 A37  H14  C14  C13  121.76  3.000
 A37  C15  C14  C13  116.26  3.000
 A37  C17  C15  CL1  118.39  3.000
 A37  C17  C15  C14  123.06  3.000
 A37  CL1  C15  C14  118.55  3.000
 A37  H17  C17  C18  119.53  3.000
 A37  H17  C17  C15  119.92  3.000
 A37  C18  C17  C15  120.55  3.000
 A37  H18  C18  C19  122.86  3.000
 A37  H18  C18  C17  121.27  3.000
 A37  C19  C18  C17  115.87  3.000
 A37  O20  C19  C18  128.90  3.000
 A37  O20  C19  C13  107.01  3.000
 A37  C18  C19  C13  124.09  3.000
 A37  C19  O20  C11  103.83  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
 A37  CONST_01  C4   C3   C2   C       0.00   0.0  0
 A37  CONST_02  C4   C5   C6   C       0.00   0.0  0
 A37  CONST_03  C5   C6   C    C2      0.00   0.0  0
 A37  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 A37  CONST_05  C6   C    C2   C3      0.00   0.0  0
 A37  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 A37  CONST_07  C14  C13  N12  C11   180.00   0.0  0
 A37  CONST_08  C19  C13  N12  C11     0.00   0.0  0
 A37  CONST_09  C13  C19  O20  C11     0.00   0.0  0
 A37  CONST_10  C18  C19  O20  C11   180.00   0.0  0
 A37  CONST_11  C19  O20  C11  N12     0.00   0.0  0
 A37  CONST_12  C15  C14  C13  N12   180.00   0.0  0
 A37  CONST_13  C18  C19  C13  N12   180.00   0.0  0
 A37  CONST_14  O20  C19  C13  N12     0.00   0.0  0
 A37  CONST_15  O20  C11  N12  C13     0.00   0.0  0
 A37  CONST_16  C17  C15  C14  C13     0.00   0.0  0
 A37  CONST_17  C17  C18  C19  C13     0.00   0.0  0
 A37  CONST_18  C18  C19  C13  C14     0.00   0.0  0
 A37  CONST_19  O20  C19  C13  C14   180.00   0.0  0
 A37  CONST_20  C18  C17  C15  C14     0.00   0.0  0
 A37  CONST_21  C19  C13  C14  C15     0.00   0.0  0
 A37  CONST_22  C19  C18  C17  C15     0.00   0.0  0
 A37  CONST_23  O20  C19  C18  C17   180.00   0.0  0
 A37  CONST_24  CL2  C3   C2   C     180.00   0.0  0
 A37  CONST_25  S    C5   C6   C     180.00   0.0  0
 A37  CONST_26  CL3  C6   C    C2    180.00   0.0  0
 A37  CONST_27  S    C5   C4   C3    180.00   0.0  0
 A37  CONST_28  CL3  C6   C5   C4    180.00   0.0  0
 A37  CONST_29  CL2  C3   C4   C5    180.00   0.0  0
 A37  CONST_30  C13  N12  C11  N     180.00   0.0  0
 A37  CONST_31  C19  O20  C11  N     180.00   0.0  0
 A37  CONST_32  CL1  C15  C14  C13   180.00   0.0  0
 A37  CONST_33  C18  C17  C15  CL1   180.00   0.0  0
 A37  CONST_34  H4   C4   C3   C2    180.00   0.0  0
 A37  CONST_35  H    C    C2   C3    180.00   0.0  0
 A37  CONST_36  H2   C2   C3   C4    180.00   0.0  0
 A37  CONST_37  H14  C14  C13  N12     0.00   0.0  0
 A37  CONST_38  H18  C18  C19  C13   180.00   0.0  0
 A37  CONST_39  H17  C17  C15  C14   180.00   0.0  0
 A37  CONST_40  N12  C11  N    S       0.00   0.0  0
 A37  CONST_41  O20  C11  N    S     180.00   0.0  0
 A37  CONST_42  HN   N    C11  N12   180.00   0.0  0
 A37  Var_01    O    S    C5   C4   -130.56  30.0  2
 A37  Var_02    C11  N    S    C5    -60.84  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
 A37  plan-1  C    0.020
 A37  plan-1  C2   0.020
 A37  plan-1  C3   0.020
 A37  plan-1  C4   0.020
 A37  plan-1  C5   0.020
 A37  plan-1  C6   0.020
 A37  plan-1  S    0.020
 A37  plan-1  CL2  0.020
 A37  plan-1  CL3  0.020
 A37  plan-1  H    0.020
 A37  plan-1  H2   0.020
 A37  plan-1  H4   0.020
 A37  plan-2  N    0.020
 A37  plan-2  C11  0.020
 A37  plan-2  N12  0.020
 A37  plan-2  C13  0.020
 A37  plan-2  C14  0.020
 A37  plan-2  C15  0.020
 A37  plan-2  CL1  0.020
 A37  plan-2  C17  0.020
 A37  plan-2  C18  0.020
 A37  plan-2  C19  0.020
 A37  plan-2  O20  0.020
 A37  plan-2  H14  0.020
 A37  plan-2  H17  0.020
 A37  plan-2  H18  0.020
 A37  plan-3  S    0.020
 A37  plan-3  N    0.020
 A37  plan-3  C11  0.020
 A37  plan-3  HN   0.020

