# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 21:09:49 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2
#
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
 XX0  XX0  2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide  ligand  35  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XX0
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
 XX0  C1   C   CH2   0  -0.594   5.0766   1.4229   0.7105
 XX0  C2   C   C     0   0.552   4.2050   0.3366   0.0996
 XX0  O2   O   O     0  -0.432   4.6138  -0.4777  -0.6958
 XX0  N3   N   NH1   0  -0.749   2.9264   0.4118   0.5519
 XX0  C4   C   CR6   0   0.430   1.8348  -0.3861   0.2160
 XX0  C51  C   CR16  0  -0.355   0.6201  -0.0699   0.8227
 XX0  C52  C   CR16  0  -0.308   1.8813  -1.4639  -0.6664
 XX0  C62  C   CR16  0  -0.182   0.7333  -2.1958  -0.9190
 XX0  C7   C   CR6   0  -0.065  -0.4718  -1.8801  -0.3158
 XX0  CL7  CL  CL    0  -0.091  -1.8453  -2.8537  -0.6904
 XX0  C61  C   CR6   0  -0.121  -0.5270  -0.8029   0.5646
 XX0  S7   S   S     0   1.398  -2.0290  -0.2723   1.3834
 XX0  O71  O   OS    0  -0.638  -2.7696  -1.4317   1.8405
 XX0  O72  O   OS    0  -0.643  -1.6106   0.7234   2.3557
 XX0  N8   N   N     0  -0.588  -2.9318   0.5020   0.2583
 XX0  C91  C   CH2   0  -0.311  -3.9657  -0.1742  -0.5216
 XX0  CA1  C   CH2   0  -0.182  -5.0099   0.8632  -0.8955
 XX0  OB   O   O2    0  -0.480  -4.4381   1.9401  -1.6026
 XX0  CA2  C   CH2   0  -0.178  -3.4531   2.5913  -0.8356
 XX0  C92  C   CH2   0  -0.323  -2.3372   1.6425  -0.4350
 XX0  H1   H   HCH2  0   0.329   4.7337   2.4030   0.3784
 XX0  H2   H   HCH2  0   0.323   5.0147   1.3952   1.7980
 XX0  H4   H   HNH1  0   0.431   2.7301   1.1380   1.2267
 XX0  H5   H   HCR6  0   0.310   0.5760   0.7614   1.5130
 XX0  H6   H   HCR6  0   0.304   2.7955  -1.7488  -1.1594
 XX0  H7   H   HCR6  0   0.296   0.7837  -3.0317  -1.6030
 XX0  H8   H   HCH2  0   0.242  -3.5474  -0.6221  -1.4281
 XX0  H9   H   HCH2  0   0.278  -4.4323  -0.9586   0.0692
 XX0  H10  H   HCH2  0   0.252  -5.7575   0.4047  -1.5436
 XX0  H11  H   HCH2  0   0.215  -5.5134   1.2189   0.0139
 XX0  H12  H   HCH2  0   0.252  -3.0427   3.3992  -1.4421
 XX0  H13  H   HCH2  0   0.216  -3.8922   3.0305   0.0702
 XX0  H14  H   HCH2  0   0.280  -1.6459   2.1721   0.2191
 XX0  H15  H   HCH2  0   0.251  -1.7854   1.3064  -1.3208
 XX0  CL1  CL  CL    0  -0.120   6.7704   1.2307   0.2385

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
 XX0  C1   C2   single    1.521  0.020  1.521
 XX0  C2   O2   double    1.210  0.020  1.210
 XX0  C2   N3   single    1.358  0.020  1.358
 XX0  N3   C4   single    1.393  0.020  1.393
 XX0  C4   C52  aromatic  1.394  0.020  1.394
 XX0  C4   C51  aromatic  1.394  0.020  1.394
 XX0  CA2  C92  single    1.518  0.020  1.518
 XX0  CA2  OB   single    1.408  0.020  1.408
 XX0  C52  C62  aromatic  1.385  0.020  1.385
 XX0  C92  N8   single    1.461  0.020  1.461
 XX0  C51  C61  aromatic  1.386  0.020  1.386
 XX0  OB   CA1  single    1.410  0.020  1.410
 XX0  C62  C7   aromatic  1.384  0.020  1.384
 XX0  C61  C7   aromatic  1.392  0.020  1.392
 XX0  C61  S7   single    1.791  0.020  1.791
 XX0  C7   CL7  single    1.725  0.020  1.725
 XX0  N8   S7   single    1.637  0.020  1.637
 XX0  N8   C91  single    1.461  0.020  1.461
 XX0  O71  S7   double    1.450  0.020  1.450
 XX0  S7   O72  double    1.453  0.020  1.453
 XX0  CA1  C91  single    1.519  0.020  1.519
 XX0  C1   H1   single    0.970  0.020  1.090
 XX0  C1   H2   single    0.970  0.020  1.090
 XX0  N3   H4   single    0.860  0.020  1.020
 XX0  C51  H5   single    0.930  0.020  1.080
 XX0  C52  H6   single    0.930  0.020  1.080
 XX0  C62  H7   single    0.930  0.020  1.080
 XX0  C91  H8   single    0.970  0.020  1.090
 XX0  C91  H9   single    0.970  0.020  1.090
 XX0  CA1  H10  single    0.970  0.020  1.090
 XX0  CA1  H11  single    0.970  0.020  1.090
 XX0  CA2  H12  single    0.970  0.020  1.090
 XX0  CA2  H13  single    0.970  0.020  1.090
 XX0  C92  H14  single    0.970  0.020  1.090
 XX0  C92  H15  single    0.970  0.020  1.090
 XX0  C1   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
 XX0  CL1  C1   H2   108.54  3.000
 XX0  CL1  C1   H1   108.52  3.000
 XX0  H2   C1   H1   108.00  3.000
 XX0  CL1  C1   C2   111.35  3.000
 XX0  H2   C1   C2   110.50  3.000
 XX0  H1   C1   C2   109.85  3.000
 XX0  N3   C2   O2   125.06  3.000
 XX0  N3   C2   C1   111.48  3.000
 XX0  O2   C2   C1   123.46  3.000
 XX0  H4   N3   C4   114.85  3.000
 XX0  H4   N3   C2   116.42  3.000
 XX0  C4   N3   C2   128.72  3.000
 XX0  C52  C4   C51  118.69  3.000
 XX0  C51  C4   N3   116.61  3.000
 XX0  C52  C4   N3   124.70  3.000
 XX0  H5   C51  C61  119.45  3.000
 XX0  H5   C51  C4   119.19  3.000
 XX0  C61  C51  C4   121.36  3.000
 XX0  H6   C52  C62  118.71  3.000
 XX0  H6   C52  C4   121.52  3.000
 XX0  C62  C52  C4   119.77  3.000
 XX0  H7   C62  C7   119.51  3.000
 XX0  H7   C62  C52  119.04  3.000
 XX0  C7   C62  C52  121.46  3.000
 XX0  C61  C7   CL7  122.86  3.000
 XX0  CL7  C7   C62  118.03  3.000
 XX0  C61  C7   C62  119.11  3.000
 XX0  S7   C61  C7   123.47  3.000
 XX0  S7   C61  C51  116.90  3.000
 XX0  C7   C61  C51  119.62  3.000
 XX0  N8   S7   O72  107.13  3.000
 XX0  O72  S7   O71  118.95  3.000
 XX0  N8   S7   O71  108.25  3.000
 XX0  O72  S7   C61  105.51  3.000
 XX0  O71  S7   C61  109.61  3.000
 XX0  N8   S7   C61  106.76  3.000
 XX0  C92  N8   C91  113.33  3.000
 XX0  C91  N8   S7   122.56  3.000
 XX0  C92  N8   S7   118.09  3.000
 XX0  H9   C91  H8   108.59  3.000
 XX0  H9   C91  CA1  109.37  3.000
 XX0  H8   C91  CA1  109.79  3.000
 XX0  H9   C91  N8   110.34  3.000
 XX0  H8   C91  N8   111.17  3.000
 XX0  CA1  C91  N8   107.57  3.000
 XX0  H11  CA1  H10  108.30  3.000
 XX0  H11  CA1  OB   110.72  3.000
 XX0  H10  CA1  OB   107.52  3.000
 XX0  H11  CA1  C91  109.42  3.000
 XX0  H10  CA1  C91  109.30  3.000
 XX0  OB   CA1  C91  111.50  3.000
 XX0  CA2  OB   CA1  111.34  3.000
 XX0  H13  CA2  H12  108.23  3.000
 XX0  H13  CA2  C92  109.03  3.000
 XX0  H12  CA2  C92  109.46  3.000
 XX0  H13  CA2  OB   110.76  3.000
 XX0  H12  CA2  OB   107.63  3.000
 XX0  C92  CA2  OB   111.65  3.000
 XX0  H15  C92  H14  108.35  3.000
 XX0  H15  C92  CA2  110.38  3.000
 XX0  H14  C92  CA2  108.73  3.000
 XX0  H15  C92  N8   110.41  3.000
 XX0  H14  C92  N8   110.66  3.000
 XX0  CA2  C92  N8   108.29  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
 XX0  CONST_01  C7   C62  C52  C4     0.00   0.0  0
 XX0  CONST_02  C7   C61  C51  C4     0.00   0.0  0
 XX0  CONST_03  C62  C52  C4   C51    0.00   0.0  0
 XX0  CONST_04  C62  C7   C61  C51    0.00   0.0  0
 XX0  CONST_05  C61  C51  C4   C52    0.00   0.0  0
 XX0  CONST_06  C61  C7   C62  C52    0.00   0.0  0
 XX0  CONST_07  C62  C52  C4   N3   180.00   0.0  0
 XX0  CONST_08  C61  C51  C4   N3   180.00   0.0  0
 XX0  CONST_09  S7   C61  C51  C4   180.00   0.0  0
 XX0  CONST_10  CL7  C7   C61  C51  180.00   0.0  0
 XX0  CONST_11  CL7  C7   C62  C52  180.00   0.0  0
 XX0  CONST_12  S7   C61  C7   C62  180.00   0.0  0
 XX0  CONST_13  H7   C62  C52  C4   180.00   0.0  0
 XX0  CONST_14  H6   C52  C4   C51  180.00   0.0  0
 XX0  CONST_15  H5   C51  C4   C52  180.00   0.0  0
 XX0  CONST_16  C52  C4   N3   C2     0.00   0.0  0
 XX0  CONST_17  C51  C4   N3   C2   180.00   0.0  0
 XX0  CONST_18  H4   N3   C4   C51    0.00   0.0  0
 XX0  CONST_19  C4   N3   C2   C1   180.00   0.0  0
 XX0  CONST_20  C4   N3   C2   O2     0.00   0.0  0
 XX0  Var_01    OB   CA2  C92  N8   -55.26  30.0  1
 XX0  Var_02    OB   CA1  C91  N8    56.97  30.0  1
 XX0  Var_03    CA2  C92  N8   C91   55.33  30.0  1
 XX0  Var_04    C92  CA2  OB   CA1   59.01  30.0  1
 XX0  Var_05    C92  N8   C91  CA1  -55.98  30.0  1
 XX0  Var_06    N8   S7   C61  C51  103.81  30.0  2
 XX0  Var_07    CL1  C1   C2   O2    -5.85  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
 XX0  plan-1  N3   0.020
 XX0  plan-1  C4   0.020
 XX0  plan-1  C51  0.020
 XX0  plan-1  C52  0.020
 XX0  plan-1  C62  0.020
 XX0  plan-1  C7   0.020
 XX0  plan-1  CL7  0.020
 XX0  plan-1  C61  0.020
 XX0  plan-1  S7   0.020
 XX0  plan-1  H5   0.020
 XX0  plan-1  H6   0.020
 XX0  plan-1  H7   0.020
 XX0  plan-2  C1   0.020
 XX0  plan-2  C2   0.020
 XX0  plan-2  O2   0.020
 XX0  plan-2  N3   0.020
 XX0  plan-2  C4   0.020
 XX0  plan-2  H4   0.020

