# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 11:53:58 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN(C)[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
 OR7  OR7  2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide  ligand  37  21  .  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_OR7
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
 OR7  CAA  C   CH2   0  -0.593   4.2997   1.4110   0.2240
 OR7  CAC  C   C     0   0.542   3.4117   0.2209   0.5478
 OR7  OAD  O   O     0  -0.429   3.7100  -0.6399   1.3421
 OR7  NAE  N   NH1   0  -0.751   2.2403   0.2642  -0.1395
 OR7  CAF  C   CR6   0   0.406   1.1500  -0.5987   0.0214
 OR7  CAH  C   CR16  0  -0.340  -0.1223  -0.0632  -0.1588
 OR7  CAG  C   CR16  0  -0.288   1.2818  -1.9488   0.3285
 OR7  CAI  C   CR16  0  -0.195   0.1519  -2.7398   0.4593
 OR7  CAK  C   CR6   0  -0.083  -1.1121  -2.2048   0.2829
 OR7  CLA  CL  CL    0  -0.104  -2.4856  -3.2309   0.4730
 OR7  CAJ  C   CR6   0  -0.091  -1.2479  -0.8566  -0.0334
 OR7  SAM  S   S     0   1.415  -2.8737  -0.1314  -0.2128
 OR7  OAN  O   OS    0  -0.647  -3.5083  -0.8095  -1.3304
 OR7  OAO  O   OS    0  -0.646  -3.4925  -0.1705   1.1016
 OR7  NAP  N   N     0  -0.589  -2.6161   1.4234  -0.6077
 OR7  CAQ  C   CH3   0  -0.527  -2.3742   1.7751  -2.0023
 OR7  CAR  C   CH2   0  -0.327  -2.8151   2.4957   0.3653
 OR7  CAS  C   CH2   0  -0.153  -1.6085   2.7765   1.2329
 OR7  OAT  O   O2    0  -0.480  -0.5299   3.1718   0.4232
 OR7  CAU  C   CH3   0  -0.408   0.6493   3.3868   1.1589
 OR7  H1   H   HCH2  0   0.324   4.3931   1.5429  -0.8536
 OR7  H2   H   HCH2  0   0.320   3.8616   2.3201   0.6380
 OR7  H4   H   HNH1  0   0.424   2.0905   1.0471  -0.7595
 OR7  H5   H   HCR6  0   0.309  -0.2291   0.9926  -0.3746
 OR7  H6   H   HCR6  0   0.294   2.2513  -2.4034   0.4565
 OR7  H7   H   HCR6  0   0.297   0.2631  -3.7889   0.6964
 OR7  H8   H   HCH3  0   0.259  -3.2937   2.0847  -2.5009
 OR7  H9   H   HCH3  0   0.261  -1.6575   2.5918  -2.0395
 OR7  H10  H   HCH3  0   0.261  -1.9463   0.9401  -2.5519
 OR7  H11  H   HCH2  0   0.273  -3.0805   3.3849  -0.2080
 OR7  H12  H   HCH2  0   0.277  -3.6676   2.2828   1.0085
 OR7  H13  H   HCH2  0   0.231  -1.8729   3.5656   1.9505
 OR7  H14  H   HCH2  0   0.209  -1.3515   1.8860   1.8246
 OR7  H15  H   HCH3  0   0.221   0.5164   4.1551   1.9285
 OR7  H16  H   HCH3  0   0.204   0.9952   2.4714   1.6559
 OR7  H17  H   HCH3  0   0.238   1.4199   3.7252   0.4669
 OR7  CL1  CL  CL    0  -0.118   5.9174   1.2131   0.9120

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
 OR7  CAA  CAC  single    1.520  0.020  1.520
 OR7  CAU  OAT  single    1.406  0.020  1.406
 OR7  OAD  CAC  double    1.209  0.020  1.209
 OR7  CAC  NAE  single    1.359  0.020  1.359
 OR7  NAE  CAF  single    1.400  0.020  1.400
 OR7  OAT  CAS  single    1.405  0.020  1.405
 OR7  CAS  CAR  single    1.512  0.020  1.512
 OR7  CAF  CAG  aromatic  1.391  0.020  1.391
 OR7  CAF  CAH  aromatic  1.392  0.020  1.392
 OR7  CAG  CAI  aromatic  1.385  0.020  1.385
 OR7  CAH  CAJ  aromatic  1.383  0.020  1.383
 OR7  CAI  CAK  aromatic  1.384  0.020  1.384
 OR7  CAR  NAP  single    1.462  0.020  1.462
 OR7  CAJ  CAK  aromatic  1.391  0.020  1.391
 OR7  CAJ  SAM  single    1.789  0.020  1.789
 OR7  CAK  CLA  single    1.725  0.020  1.725
 OR7  CAQ  NAP  single    1.459  0.020  1.459
 OR7  NAP  SAM  single    1.625  0.020  1.625
 OR7  OAO  SAM  double    1.453  0.020  1.453
 OR7  SAM  OAN  double    1.453  0.020  1.453
 OR7  CAA  H1   single    0.970  0.020  1.090
 OR7  CAA  H2   single    0.970  0.020  1.090
 OR7  NAE  H4   single    0.860  0.020  1.020
 OR7  CAH  H5   single    0.930  0.020  1.080
 OR7  CAG  H6   single    0.930  0.020  1.080
 OR7  CAI  H7   single    0.930  0.020  1.080
 OR7  CAQ  H8   single    0.970  0.020  1.090
 OR7  CAQ  H9   single    0.970  0.020  1.090
 OR7  CAQ  H10  single    0.970  0.020  1.090
 OR7  CAR  H11  single    0.970  0.020  1.090
 OR7  CAR  H12  single    0.970  0.020  1.090
 OR7  CAS  H13  single    0.970  0.020  1.090
 OR7  CAS  H14  single    0.970  0.020  1.090
 OR7  CAU  H15  single    0.970  0.020  1.090
 OR7  CAU  H16  single    0.970  0.020  1.090
 OR7  CAU  H17  single    0.970  0.020  1.090
 OR7  CAA  CL1  single    1.769  0.020  1.769

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
 OR7  CL1  CAA  H2   108.23  3.000
 OR7  CL1  CAA  H1   108.64  3.000
 OR7  H2   CAA  H1   108.00  3.000
 OR7  CL1  CAA  CAC  111.33  3.000
 OR7  H2   CAA  CAC  109.70  3.000
 OR7  H1   CAA  CAC  110.83  3.000
 OR7  NAE  CAC  OAD  124.60  3.000
 OR7  NAE  CAC  CAA  111.77  3.000
 OR7  OAD  CAC  CAA  123.61  3.000
 OR7  H4   NAE  CAF  115.65  3.000
 OR7  H4   NAE  CAC  117.59  3.000
 OR7  CAF  NAE  CAC  126.42  3.000
 OR7  CAG  CAF  CAH  119.25  3.000
 OR7  CAH  CAF  NAE  117.38  3.000
 OR7  CAG  CAF  NAE  123.36  3.000
 OR7  H5   CAH  CAJ  119.82  3.000
 OR7  H5   CAH  CAF  119.40  3.000
 OR7  CAJ  CAH  CAF  120.76  3.000
 OR7  H6   CAG  CAI  118.77  3.000
 OR7  H6   CAG  CAF  121.37  3.000
 OR7  CAI  CAG  CAF  119.85  3.000
 OR7  H7   CAI  CAK  119.80  3.000
 OR7  H7   CAI  CAG  119.39  3.000
 OR7  CAK  CAI  CAG  120.80  3.000
 OR7  CAJ  CAK  CLA  121.58  3.000
 OR7  CLA  CAK  CAI  118.90  3.000
 OR7  CAJ  CAK  CAI  119.52  3.000
 OR7  SAM  CAJ  CAK  120.28  3.000
 OR7  SAM  CAJ  CAH  119.86  3.000
 OR7  CAK  CAJ  CAH  119.81  3.000
 OR7  NAP  SAM  OAO  108.25  3.000
 OR7  OAO  SAM  OAN  119.80  3.000
 OR7  NAP  SAM  OAN  109.20  3.000
 OR7  OAN  SAM  CAJ  106.54  3.000
 OR7  OAO  SAM  CAJ  106.58  3.000
 OR7  NAP  SAM  CAJ  105.56  3.000
 OR7  CAR  NAP  CAQ  118.83  3.000
 OR7  CAQ  NAP  SAM  119.31  3.000
 OR7  CAR  NAP  SAM  121.24  3.000
 OR7  H10  CAQ  H9   107.47  3.000
 OR7  H10  CAQ  H8   108.58  3.000
 OR7  H9   CAQ  H8   109.08  3.000
 OR7  H10  CAQ  NAP  111.30  3.000
 OR7  H9   CAQ  NAP  108.86  3.000
 OR7  H8   CAQ  NAP  111.45  3.000
 OR7  H12  CAR  H11  106.22  3.000
 OR7  H12  CAR  CAS  108.79  3.000
 OR7  H11  CAR  CAS  110.14  3.000
 OR7  H12  CAR  NAP  110.87  3.000
 OR7  H11  CAR  NAP  106.34  3.000
 OR7  CAS  CAR  NAP  114.17  3.000
 OR7  H14  CAS  H13  106.64  3.000
 OR7  H14  CAS  OAT  111.00  3.000
 OR7  H13  CAS  OAT  111.03  3.000
 OR7  H14  CAS  CAR  110.17  3.000
 OR7  H13  CAS  CAR  108.42  3.000
 OR7  OAT  CAS  CAR  109.52  3.000
 OR7  CAU  OAT  CAS  112.65  3.000
 OR7  H17  CAU  H16  108.89  3.000
 OR7  H17  CAU  H15  108.31  3.000
 OR7  H16  CAU  H15  107.77  3.000
 OR7  H17  CAU  OAT  107.95  3.000
 OR7  H16  CAU  OAT  111.94  3.000
 OR7  H15  CAU  OAT  111.90  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
 OR7  CONST_01  CAK  CAI  CAG  CAF     0.00   0.0  0
 OR7  CONST_02  CAK  CAJ  CAH  CAF     0.00   0.0  0
 OR7  CONST_03  CAI  CAG  CAF  CAH     0.00   0.0  0
 OR7  CONST_04  CAI  CAK  CAJ  CAH     0.00   0.0  0
 OR7  CONST_05  CAJ  CAH  CAF  CAG     0.00   0.0  0
 OR7  CONST_06  CAJ  CAK  CAI  CAG     0.00   0.0  0
 OR7  CONST_07  CAI  CAG  CAF  NAE   180.00   0.0  0
 OR7  CONST_08  CAJ  CAH  CAF  NAE   180.00   0.0  0
 OR7  CONST_09  SAM  CAJ  CAH  CAF   180.00   0.0  0
 OR7  CONST_10  CLA  CAK  CAJ  CAH   180.00   0.0  0
 OR7  CONST_11  CLA  CAK  CAI  CAG   180.00   0.0  0
 OR7  CONST_12  SAM  CAJ  CAK  CAI   180.00   0.0  0
 OR7  CONST_13  H7   CAI  CAG  CAF   180.00   0.0  0
 OR7  CONST_14  H6   CAG  CAF  CAH   180.00   0.0  0
 OR7  CONST_15  H5   CAH  CAF  CAG   180.00   0.0  0
 OR7  CONST_19  CAF  NAE  CAC  CAA   180.00   0.0  0
 OR7  CONST_20  CAF  NAE  CAC  OAD     0.00   0.0  0
 OR7  Var_01    NAP  SAM  CAJ  CAH     3.65  30.0  2
 OR7  Var_02    CAR  NAP  SAM  CAJ  -105.15  30.0  2
 OR7  Var_03    CL1  CAA  CAC  OAD    10.67  30.0  1
 OR7  Var_04    CAS  CAR  NAP  SAM    86.49  30.0  1
 OR7  Var_05    OAT  CAS  CAR  NAP    60.88  30.0  1
 OR7  Var_06    H8   CAQ  NAP  SAM    94.95  30.0  3
 OR7  Var_07    H15  CAU  OAT  CAS   -58.76  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
 OR7  plan-1  NAE  0.020
 OR7  plan-1  CAF  0.020
 OR7  plan-1  CAH  0.020
 OR7  plan-1  CAG  0.020
 OR7  plan-1  CAI  0.020
 OR7  plan-1  CAK  0.020
 OR7  plan-1  CLA  0.020
 OR7  plan-1  CAJ  0.020
 OR7  plan-1  SAM  0.020
 OR7  plan-1  H5   0.020
 OR7  plan-1  H6   0.020
 OR7  plan-1  H7   0.020
 OR7  plan-2  CAA  0.020
 OR7  plan-2  CAC  0.020
 OR7  plan-2  OAD  0.020
 OR7  plan-2  NAE  0.020
 OR7  plan-2  CAF  0.020
 OR7  plan-2  H4   0.020

