# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 18:15:24 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2
#
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
 P7M  P7M  N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide  ligand  26  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P7M
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
 P7M  C1   C   CR16  0  -0.149   4.1543   1.5357  -0.1701
 P7M  C2   C   CR6   0  -0.079   2.8916   1.0462   0.1187
 P7M  C3   C   CR6   0   0.042   2.6200  -0.3199   0.0586
 P7M  C4   C   C     0   0.550   1.2857  -0.8734   0.4155
 P7M  C5   C   CR5   0  -0.451  -1.8689  -1.4595  -0.3699
 P7M  C6   C   CR15  0  -0.128  -2.6058  -1.2201  -1.4942
 P7M  C7   C   CR15  0  -0.142  -3.5915  -0.2315  -1.2814
 P7M  O2   O   O     0  -0.402   0.6645  -0.5502   1.3991
 P7M  N    N   NC1   0  -0.801   0.8203  -1.8142  -0.4698
 P7M  C    C   CR6   0  -0.045   5.1602   0.6422  -0.5039
 P7M  O    O   OS    0  -0.615  -0.6173  -3.1674   1.1163
 P7M  C10  C   CR16  0  -0.187   4.9236  -0.7212  -0.5682
 P7M  C8   C   CR5   0  -0.337  -3.5655   0.2326   0.0020
 P7M  C9   C   CR16  0  -0.279   3.6503  -1.1875  -0.2937
 P7M  O1   O   OS    0  -0.621  -0.7017  -3.5350  -1.3787
 P7M  S    S   S     0   1.400  -0.6133  -2.6556  -0.2338
 P7M  S1   S   S2    0   0.391  -2.3544  -0.4957   0.9663
 P7M  BR   BR  BR    0   0.059  -4.6655   1.5324   0.7328
 P7M  CL   CL  CL    0  -0.094   6.7346   1.2511  -0.8534
 P7M  CL1  CL  CL    0  -0.087   1.6550   2.1867   0.4953
 P7M  H1   H   HCR6  0   0.312   4.3479   2.5988  -0.1374
 P7M  H2   H   HCR5  0   0.309  -2.4630  -1.7334  -2.4339
 P7M  H3   H   HCR5  0   0.304  -4.2825   0.1095  -2.0377
 P7M  H4   H   HNC1  0   0.457   1.2494  -1.9238  -1.3820
 P7M  H5   H   HCR6  0   0.298   5.7144  -1.4112  -0.8258
 P7M  H6   H   HCR6  0   0.296   3.4661  -2.2533  -0.3345

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
 P7M  C7   C6   aromatic  1.412  0.020  1.412
 P7M  C7   C8   aromatic  1.365  0.020  1.365
 P7M  BR   C8   single    1.853  0.020  1.853
 P7M  C6   C5   aromatic  1.365  0.020  1.365
 P7M  C8   S1   aromatic  1.711  0.020  1.711
 P7M  C5   S1   aromatic  1.718  0.020  1.718
 P7M  C5   S    single    1.739  0.020  1.739
 P7M  O1   S    double    1.446  0.020  1.446
 P7M  O    S    double    1.444  0.020  1.444
 P7M  S    N    single    1.679  0.020  1.679
 P7M  O2   C4   double    1.207  0.020  1.207
 P7M  N    C4   single    1.373  0.020  1.373
 P7M  C4   C3   single    1.488  0.020  1.488
 P7M  CL1  C2   single    1.724  0.020  1.724
 P7M  C3   C2   aromatic  1.394  0.020  1.394
 P7M  C3   C9   aromatic  1.392  0.020  1.392
 P7M  C2   C1   aromatic  1.385  0.020  1.385
 P7M  C9   C10  aromatic  1.383  0.020  1.383
 P7M  C1   C    aromatic  1.386  0.020  1.386
 P7M  C10  C    aromatic  1.385  0.020  1.385
 P7M  C    CL   single    1.724  0.020  1.724
 P7M  C1   H1   single    0.930  0.020  1.080
 P7M  C6   H2   single    0.930  0.020  1.080
 P7M  C7   H3   single    0.930  0.020  1.080
 P7M  N    H4   single    0.860  0.020  1.020
 P7M  C10  H5   single    0.930  0.020  1.080
 P7M  C9   H6   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
 P7M  H1   C1   C    120.75  3.000
 P7M  H1   C1   C2   120.31  3.000
 P7M  C    C1   C2   118.95  3.000
 P7M  CL1  C2   C3   121.19  3.000
 P7M  C3   C2   C1   121.00  3.000
 P7M  CL1  C2   C1   117.76  3.000
 P7M  C9   C3   C4   119.50  3.000
 P7M  C9   C3   C2   118.52  3.000
 P7M  C4   C3   C2   121.93  3.000
 P7M  N    C4   O2   122.30  3.000
 P7M  N    C4   C3   113.84  3.000
 P7M  O2   C4   C3   123.86  3.000
 P7M  S1   C5   S    121.94  3.000
 P7M  S    C5   C6   125.07  3.000
 P7M  S1   C5   C6   112.93  3.000
 P7M  H2   C6   C7   123.78  3.000
 P7M  H2   C6   C5   124.17  3.000
 P7M  C7   C6   C5   112.05  3.000
 P7M  H3   C7   C8   124.30  3.000
 P7M  H3   C7   C6   124.21  3.000
 P7M  C8   C7   C6   111.49  3.000
 P7M  H4   N    S    115.69  3.000
 P7M  H4   N    C4   120.71  3.000
 P7M  S    N    C4   122.83  3.000
 P7M  CL   C    C10  119.62  3.000
 P7M  CL   C    C1   118.94  3.000
 P7M  C10  C    C1   121.44  3.000
 P7M  H5   C10  C9   120.37  3.000
 P7M  H5   C10  C    120.96  3.000
 P7M  C9   C10  C    118.67  3.000
 P7M  BR   C8   S1   119.77  3.000
 P7M  S1   C8   C7   113.50  3.000
 P7M  BR   C8   C7   126.72  3.000
 P7M  H6   C9   C10  118.76  3.000
 P7M  H6   C9   C3   119.81  3.000
 P7M  C10  C9   C3   121.41  3.000
 P7M  O1   S    O    121.63  3.000
 P7M  O    S    N    108.14  3.000
 P7M  O1   S    N    104.22  3.000
 P7M  N    S    C5   105.11  3.000
 P7M  O    S    C5   108.36  3.000
 P7M  O1   S    C5   108.18  3.000
 P7M  C8   S1   C5    90.03  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
 P7M  CONST_01  C9   C3   C2   C1    0.00   0.0  0
 P7M  CONST_02  C9   C10  C    C1    0.00   0.0  0
 P7M  CONST_03  C10  C9   C3   C2    0.00   0.0  0
 P7M  CONST_04  C10  C    C1   C2    0.00   0.0  0
 P7M  CONST_05  C    C1   C2   C3    0.00   0.0  0
 P7M  CONST_06  C    C10  C9   C3    0.00   0.0  0
 P7M  CONST_07  C8   C7   C6   C5    0.00   0.0  0
 P7M  CONST_08  C7   C8   S1   C5    0.00   0.0  0
 P7M  CONST_09  S1   C8   C7   C6    0.00   0.0  0
 P7M  CONST_10  C8   S1   C5   C6    0.00   0.0  0
 P7M  CONST_11  S1   C5   C6   C7    0.00   0.0  0
 P7M  CONST_12  C4   C3   C2   C1  180.00   0.0  0
 P7M  CONST_13  CL   C    C1   C2  180.00   0.0  0
 P7M  CONST_14  C10  C9   C3   C4  180.00   0.0  0
 P7M  CONST_15  BR   C8   S1   C5  180.00   0.0  0
 P7M  CONST_16  BR   C8   C7   C6  180.00   0.0  0
 P7M  CONST_17  S    C5   C6   C7  180.00   0.0  0
 P7M  CONST_18  CL1  C2   C1   C   180.00   0.0  0
 P7M  CONST_19  S    C5   S1   C8  180.00   0.0  0
 P7M  CONST_20  CL1  C2   C3   C9  180.00   0.0  0
 P7M  CONST_21  CL   C    C10  C9  180.00   0.0  0
 P7M  CONST_22  H5   C10  C    C1  180.00   0.0  0
 P7M  CONST_23  H6   C9   C3   C2  180.00   0.0  0
 P7M  CONST_24  H1   C1   C2   C3  180.00   0.0  0
 P7M  CONST_25  H3   C7   C6   C5  180.00   0.0  0
 P7M  CONST_26  H2   C6   C7   C8  180.00   0.0  0
 P7M  CONST_27  S    N    C4   C3  180.00   0.0  0
 P7M  CONST_28  H4   N    C4   C3    0.00   0.0  0
 P7M  CONST_29  S    N    C4   O2    0.00   0.0  0
 P7M  Var_01    O2   C4   C3   C2  -45.74  30.0  2
 P7M  Var_02    O1   S    C5   C6  -13.07  30.0  2
 P7M  Var_03    C5   S    N    C4   66.97  30.0  1

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
 P7M  plan-1  C5   0.020
 P7M  plan-1  C6   0.020
 P7M  plan-1  C7   0.020
 P7M  plan-1  C8   0.020
 P7M  plan-1  S    0.020
 P7M  plan-1  S1   0.020
 P7M  plan-1  BR   0.020
 P7M  plan-1  H2   0.020
 P7M  plan-1  H3   0.020
 P7M  plan-2  C1   0.020
 P7M  plan-2  C2   0.020
 P7M  plan-2  C3   0.020
 P7M  plan-2  C4   0.020
 P7M  plan-2  C    0.020
 P7M  plan-2  C10  0.020
 P7M  plan-2  C9   0.020
 P7M  plan-2  CL   0.020
 P7M  plan-2  CL1  0.020
 P7M  plan-2  H1   0.020
 P7M  plan-2  H5   0.020
 P7M  plan-2  H6   0.020
 P7M  plan-3  C3   0.020
 P7M  plan-3  C4   0.020
 P7M  plan-3  O2   0.020
 P7M  plan-3  N    0.020
 P7M  plan-3  S    0.020
 P7M  plan-3  H4   0.020

