# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:15:53 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-chloro-N-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
#
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
 ORM  ORM  2-chloro-N-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide  ligand  33  19  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ORM
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
 ORM  CAR  C   CH2   0  -0.592   4.7916  -1.3501  -0.2131
 ORM  CAP  C   C     0   0.551   3.7866  -0.2309  -0.4374
 ORM  OAQ  O   O     0  -0.432   4.0911   0.8606  -0.8604
 ORM  NAH  N   NH1   0  -0.748   2.5244  -0.6209  -0.1227
 ORM  CAC  C   CR6   0   0.427   1.3454   0.1190  -0.1909
 ORM  CAD  C   CR16  0  -0.358   0.2223  -0.4353   0.4230
 ORM  CAB  C   CR16  0  -0.305   1.2229   1.3516  -0.8298
 ORM  CAA  C   CR16  0  -0.185   0.0027   2.0078  -0.8376
 ORM  CAF  C   CR6   0  -0.052  -1.1046   1.4629  -0.2143
 ORM  CLA  CL  CL    0  -0.098  -2.5974   2.3274  -0.2759
 ORM  CAE  C   CR6   0  -0.125  -0.9929   0.2256   0.4137
 ORM  SAI  S   S     0   1.387  -2.3703  -0.5376   1.2601
 ORM  OAJ  O   OS    0  -0.646  -1.9001  -1.8377   1.7076
 ORM  OAK  O   OS    0  -0.649  -2.8753   0.4189   2.2270
 ORM  NAL  N   NC1   0  -0.719  -3.5535  -0.7926   0.1755
 ORM  CAM  C   CH1   0  -0.115  -3.3944  -1.7052  -0.9649
 ORM  CAO  C   CH3   0  -0.637  -4.6597  -2.5392  -1.0995
 ORM  CAN  C   CH3   0  -0.652  -3.0744  -0.9472  -2.2461
 ORM  H1   H   HCH2  0   0.320   4.6558  -1.8074   0.7663
 ORM  H2   H   HCH2  0   0.331   4.6522  -2.1219  -0.9707
 ORM  H4   H   HNH1  0   0.430   2.4224  -1.5479   0.2651
 ORM  H5   H   HCR6  0   0.306   0.3052  -1.3931   0.9203
 ORM  H6   H   HCR6  0   0.302   2.0591   1.8115  -1.3292
 ORM  H7   H   HCR6  0   0.297  -0.0801   2.9606  -1.3423
 ORM  H8   H   HNC1  0   0.410  -4.1384   0.0179   0.0083
 ORM  H9   H   HCH1  0   0.261  -2.5657  -2.3774  -0.7336
 ORM  H10  H   HCH3  0   0.227  -5.5273  -1.9048  -1.2892
 ORM  H11  H   HCH3  0   0.235  -4.5645  -3.2350  -1.9327
 ORM  H12  H   HCH3  0   0.240  -4.8475  -3.1130  -0.1925
 ORM  H13  H   HCH3  0   0.238  -2.1311  -0.4055  -2.1746
 ORM  H14  H   HCH3  0   0.243  -2.9927  -1.6418  -3.0822
 ORM  H15  H   HCH3  0   0.229  -3.8632  -0.2305  -2.4835
 ORM  CL1  CL  CL    0  -0.121   6.4527  -0.7483  -0.3244

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
 ORM  CAR  CAP  single    1.521  0.020  1.521
 ORM  OAQ  CAP  double    1.210  0.020  1.210
 ORM  CAP  NAH  single    1.358  0.020  1.358
 ORM  NAH  CAC  single    1.394  0.020  1.394
 ORM  CAN  CAM  single    1.523  0.020  1.523
 ORM  CAC  CAB  aromatic  1.394  0.020  1.394
 ORM  CAC  CAD  aromatic  1.395  0.020  1.395
 ORM  CAB  CAA  aromatic  1.386  0.020  1.386
 ORM  CAD  CAE  aromatic  1.383  0.020  1.383
 ORM  CAO  CAM  single    1.521  0.020  1.521
 ORM  CAM  NAL  single    1.469  0.020  1.469
 ORM  CAA  CAF  aromatic  1.383  0.020  1.383
 ORM  CAE  CAF  aromatic  1.392  0.020  1.392
 ORM  CAE  SAI  single    1.788  0.020  1.788
 ORM  CAF  CLA  single    1.726  0.020  1.726
 ORM  OAJ  SAI  double    1.453  0.020  1.453
 ORM  NAL  SAI  single    1.625  0.020  1.625
 ORM  SAI  OAK  double    1.451  0.020  1.451
 ORM  CAR  H1   single    0.970  0.020  1.090
 ORM  CAR  H2   single    0.970  0.020  1.090
 ORM  NAH  H4   single    0.860  0.020  1.020
 ORM  CAD  H5   single    0.930  0.020  1.080
 ORM  CAB  H6   single    0.930  0.020  1.080
 ORM  CAA  H7   single    0.930  0.020  1.080
 ORM  NAL  H8   single    0.890  0.020  1.040
 ORM  CAM  H9   single    0.970  0.020  1.090
 ORM  CAO  H10  single    0.970  0.020  1.090
 ORM  CAO  H11  single    0.970  0.020  1.090
 ORM  CAO  H12  single    0.970  0.020  1.090
 ORM  CAN  H13  single    0.970  0.020  1.090
 ORM  CAN  H14  single    0.970  0.020  1.090
 ORM  CAN  H15  single    0.970  0.020  1.090
 ORM  CAR  CL1  single    1.770  0.020  1.770

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
 ORM  CL1  CAR  H2   108.47  3.000
 ORM  CL1  CAR  H1   108.44  3.000
 ORM  H2   CAR  H1   108.15  3.000
 ORM  CL1  CAR  CAP  111.14  3.000
 ORM  H2   CAR  CAP  109.50  3.000
 ORM  H1   CAR  CAP  111.05  3.000
 ORM  NAH  CAP  OAQ  125.04  3.000
 ORM  NAH  CAP  CAR  111.64  3.000
 ORM  OAQ  CAP  CAR  123.32  3.000
 ORM  H4   NAH  CAC  114.87  3.000
 ORM  H4   NAH  CAP  116.51  3.000
 ORM  CAC  NAH  CAP  128.50  3.000
 ORM  CAB  CAC  CAD  118.84  3.000
 ORM  CAD  CAC  NAH  116.66  3.000
 ORM  CAB  CAC  NAH  124.50  3.000
 ORM  H5   CAD  CAE  119.55  3.000
 ORM  H5   CAD  CAC  119.49  3.000
 ORM  CAE  CAD  CAC  120.96  3.000
 ORM  H6   CAB  CAA  118.61  3.000
 ORM  H6   CAB  CAC  121.46  3.000
 ORM  CAA  CAB  CAC  119.93  3.000
 ORM  H7   CAA  CAF  119.76  3.000
 ORM  H7   CAA  CAB  119.16  3.000
 ORM  CAF  CAA  CAB  121.07  3.000
 ORM  CAE  CAF  CLA  122.05  3.000
 ORM  CLA  CAF  CAA  118.63  3.000
 ORM  CAE  CAF  CAA  119.31  3.000
 ORM  SAI  CAE  CAF  122.09  3.000
 ORM  SAI  CAE  CAD  118.02  3.000
 ORM  CAF  CAE  CAD  119.88  3.000
 ORM  NAL  SAI  OAK  107.15  3.000
 ORM  OAK  SAI  OAJ  119.81  3.000
 ORM  NAL  SAI  OAJ  107.50  3.000
 ORM  OAK  SAI  CAE  107.60  3.000
 ORM  NAL  SAI  CAE  108.18  3.000
 ORM  OAJ  SAI  CAE  106.16  3.000
 ORM  H8   NAL  CAM  115.55  3.000
 ORM  H8   NAL  SAI  113.87  3.000
 ORM  CAM  NAL  SAI  122.46  3.000
 ORM  H9   CAM  CAN  108.98  3.000
 ORM  H9   CAM  CAO  108.21  3.000
 ORM  CAN  CAM  CAO  111.92  3.000
 ORM  H9   CAM  NAL  107.46  3.000
 ORM  CAO  CAM  NAL  108.61  3.000
 ORM  CAN  CAM  NAL  111.51  3.000
 ORM  H12  CAO  H11  108.38  3.000
 ORM  H12  CAO  H10  108.28  3.000
 ORM  H11  CAO  H10  107.91  3.000
 ORM  H12  CAO  CAM  111.01  3.000
 ORM  H11  CAO  CAM  110.18  3.000
 ORM  H10  CAO  CAM  110.97  3.000
 ORM  H15  CAN  H14  107.80  3.000
 ORM  H15  CAN  H13  108.25  3.000
 ORM  H14  CAN  H13  107.59  3.000
 ORM  H15  CAN  CAM  110.97  3.000
 ORM  H14  CAN  CAM  110.11  3.000
 ORM  H13  CAN  CAM  111.97  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
 ORM  CONST_01  CAF  CAA  CAB  CAC    0.00   0.0  0
 ORM  CONST_02  CAF  CAE  CAD  CAC    0.00   0.0  0
 ORM  CONST_03  CAA  CAB  CAC  CAD    0.00   0.0  0
 ORM  CONST_04  CAA  CAF  CAE  CAD    0.00   0.0  0
 ORM  CONST_05  CAE  CAD  CAC  CAB    0.00   0.0  0
 ORM  CONST_06  CAE  CAF  CAA  CAB    0.00   0.0  0
 ORM  CONST_07  CAA  CAB  CAC  NAH  180.00   0.0  0
 ORM  CONST_08  CAE  CAD  CAC  NAH  180.00   0.0  0
 ORM  CONST_09  SAI  CAE  CAD  CAC  180.00   0.0  0
 ORM  CONST_10  CLA  CAF  CAE  CAD  180.00   0.0  0
 ORM  CONST_11  CLA  CAF  CAA  CAB  180.00   0.0  0
 ORM  CONST_12  SAI  CAE  CAF  CAA  180.00   0.0  0
 ORM  CONST_13  H7   CAA  CAB  CAC  180.00   0.0  0
 ORM  CONST_14  H6   CAB  CAC  CAD  180.00   0.0  0
 ORM  CONST_15  H5   CAD  CAC  CAB  180.00   0.0  0
 ORM  CONST_16  CAB  CAC  NAH  CAP    0.00   0.0  0
 ORM  CONST_17  CAD  CAC  NAH  CAP  180.00   0.0  0
 ORM  CONST_18  H4   NAH  CAC  CAD    0.00   0.0  0
 ORM  CONST_19  CAC  NAH  CAP  CAR  180.00   0.0  0
 ORM  CONST_20  CAC  NAH  CAP  OAQ    0.00   0.0  0
 ORM  Var_01    OAJ  SAI  CAE  CAD   -5.12  30.0  2
 ORM  Var_02    CAM  NAL  SAI  CAE   63.86  30.0  1
 ORM  Var_03    CL1  CAR  CAP  OAQ   11.74  30.0  1
 ORM  Var_04    CAN  CAM  NAL  SAI  -99.80  30.0  3
 ORM  Var_05    H13  CAN  CAM  NAL   62.15  30.0  3
 ORM  Var_06    H10  CAO  CAM  NAL   61.20  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
 ORM  plan-1  NAH  0.020
 ORM  plan-1  CAC  0.020
 ORM  plan-1  CAD  0.020
 ORM  plan-1  CAB  0.020
 ORM  plan-1  CAA  0.020
 ORM  plan-1  CAF  0.020
 ORM  plan-1  CLA  0.020
 ORM  plan-1  CAE  0.020
 ORM  plan-1  SAI  0.020
 ORM  plan-1  H5   0.020
 ORM  plan-1  H6   0.020
 ORM  plan-1  H7   0.020
 ORM  plan-2  CAR  0.020
 ORM  plan-2  CAP  0.020
 ORM  plan-2  OAQ  0.020
 ORM  plan-2  NAH  0.020
 ORM  plan-2  CAC  0.020
 ORM  plan-2  H4   0.020

