# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 15:01:18 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-methoxy-~{N}-phenyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)Nc2ccccc2
#
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
 YCY  YCY  "4-methoxy-~{N}-phenyl-benzenesulfonamide"
  ligand  31  18  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YCY
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
 YCY  N1   N  NC1   0  -0.807   7.1035  -0.9539  56.4242
 YCY  C4   C  CR16  0  -0.203   4.2874   0.7078  57.0333
 YCY  C5   C  CR6   0  -0.237   5.0649  -0.0464  57.9004
 YCY  C6   C  CR6   0   0.255   6.9695  -2.3563  56.6315
 YCY  C7   C  CR16  0  -0.250   5.7334  -2.9514  56.4106
 YCY  C8   C  CR16  0  -0.256   5.5768  -4.3149  56.6174
 YCY  C10  C  CR16  0  -0.256   7.8930  -4.4918  57.2361
 YCY  C13  C  CR16  0  -0.332   3.0921  -0.9296  58.9298
 YCY  C1   C  CH3   0  -0.442   0.1143   0.4204  57.3458
 YCY  C11  C  CR16  0  -0.264   8.0494  -3.1268  57.0504
 YCY  C12  C  CR16  0  -0.205   4.4674  -0.8628  58.8558
 YCY  C2   C  CR6   0   0.408   2.2982  -0.1803  58.0547
 YCY  C3   C  CR16  0  -0.372   2.9069   0.6470  57.1071
 YCY  C9   C  CR16  0  -0.248   6.6550  -5.0873  57.0278
 YCY  O1   O  O2    0  -0.454   0.9776  -0.3154  58.1956
 YCY  O2   O  OS    0  -0.639   7.3921  -0.5588  58.9609
 YCY  O3   O  OS    0  -0.655   7.2322   1.3507  57.3432
 YCY  S1   S  S     0   1.346   6.8155   0.0212  57.7578
 YCY  H6   H  HNC1  0   0.416   7.9891  -0.6826  56.0025
 YCY  H5   H  HCR6  0   0.287   4.7449   1.3516  56.2936
 YCY  H7   H  HCR6  0   0.267   4.9010  -2.3492  56.0698
 YCY  H8   H  HCR6  0   0.260   4.6123  -4.7744  56.4459
 YCY  H10  H  HCR6  0   0.261   8.7369  -5.0892  57.5553
 YCY  H13  H  HCR6  0   0.277   2.6180  -1.5649  59.6669
 YCY  H2   H  HCH3  0   0.265  -0.8986   0.1461  57.6279
 YCY  H3   H  HCH3  0   0.236   0.2389   1.4977  57.4771
 YCY  H1   H  HCH3  0   0.236   0.2686   0.1687  56.2941
 YCY  H11  H  HCR6  0   0.266   9.0100  -2.6581  57.2250
 YCY  H12  H  HCR6  0   0.284   5.0651  -1.4501  59.5391
 YCY  H4   H  HCR6  0   0.294   2.3239   1.2466  56.4223
 YCY  H9   H  HCR6  0   0.260   6.5324  -6.1514  57.1815

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
 YCY  C8   C7   aromatic  1.388  0.020  1.388
 YCY  C8   C9   aromatic  1.388  0.020  1.388
 YCY  C7   C6   aromatic  1.390  0.020  1.390
 YCY  C9   C10  aromatic  1.389  0.020  1.389
 YCY  C6   N1   single    1.424  0.020  1.424
 YCY  C6   C11  aromatic  1.391  0.020  1.391
 YCY  N1   S1   single    1.677  0.020  1.677
 YCY  C4   C3   aromatic  1.384  0.020  1.384
 YCY  C4   C5   aromatic  1.388  0.020  1.388
 YCY  C3   C2   aromatic  1.398  0.020  1.398
 YCY  C10  C11  aromatic  1.386  0.020  1.386
 YCY  O3   S1   double    1.454  0.020  1.454
 YCY  S1   C5   single    1.758  0.020  1.758
 YCY  S1   O2   double    1.455  0.020  1.455
 YCY  C5   C12  aromatic  1.391  0.020  1.391
 YCY  C1   O1   single    1.417  0.020  1.417
 YCY  C2   O1   single    1.335  0.020  1.335
 YCY  C2   C13  aromatic  1.399  0.020  1.399
 YCY  C12  C13  aromatic  1.379  0.020  1.379
 YCY  N1   H6   single    0.890  0.020  1.040
 YCY  C4   H5   single    0.930  0.020  1.080
 YCY  C7   H7   single    0.930  0.020  1.080
 YCY  C8   H8   single    0.930  0.020  1.080
 YCY  C10  H10  single    0.930  0.020  1.080
 YCY  C13  H13  single    0.930  0.020  1.080
 YCY  C1   H2   single    0.970  0.020  1.090
 YCY  C1   H3   single    0.970  0.020  1.090
 YCY  C1   H1   single    0.970  0.020  1.090
 YCY  C11  H11  single    0.930  0.020  1.080
 YCY  C12  H12  single    0.930  0.020  1.080
 YCY  C3   H4   single    0.930  0.020  1.080
 YCY  C9   H9   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
 YCY  H6   N1   S1   108.90  3.000
 YCY  H6   N1   C6   113.88  3.000
 YCY  S1   N1   C6   116.15  3.000
 YCY  H5   C4   C3   118.97  3.000
 YCY  H5   C4   C5   120.91  3.000
 YCY  C3   C4   C5   120.12  3.000
 YCY  S1   C5   C12  120.39  3.000
 YCY  C12  C5   C4   120.49  3.000
 YCY  S1   C5   C4   119.11  3.000
 YCY  C11  C6   C7   120.08  3.000
 YCY  C11  C6   N1   121.08  3.000
 YCY  C7   C6   N1   118.84  3.000
 YCY  H7   C7   C8   120.45  3.000
 YCY  H7   C7   C6   119.73  3.000
 YCY  C8   C7   C6   119.83  3.000
 YCY  H8   C8   C9   120.18  3.000
 YCY  H8   C8   C7   119.61  3.000
 YCY  C9   C8   C7   120.20  3.000
 YCY  H10  C10  C9   120.17  3.000
 YCY  H10  C10  C11  119.67  3.000
 YCY  C9   C10  C11  120.16  3.000
 YCY  H13  C13  C2   119.45  3.000
 YCY  H13  C13  C12  120.12  3.000
 YCY  C2   C13  C12  120.43  3.000
 YCY  H1   C1   H3   109.08  3.000
 YCY  H1   C1   H2   108.87  3.000
 YCY  H3   C1   H2   108.91  3.000
 YCY  H1   C1   O1   111.81  3.000
 YCY  H3   C1   O1   111.75  3.000
 YCY  H2   C1   O1   106.33  3.000
 YCY  H11  C11  C10  120.30  3.000
 YCY  H11  C11  C6   119.83  3.000
 YCY  C10  C11  C6   119.87  3.000
 YCY  H12  C12  C13  119.41  3.000
 YCY  H12  C12  C5   121.02  3.000
 YCY  C13  C12  C5   119.57  3.000
 YCY  O1   C2   C3   124.22  3.000
 YCY  O1   C2   C13  116.18  3.000
 YCY  C3   C2   C13  119.60  3.000
 YCY  H4   C3   C2   121.53  3.000
 YCY  H4   C3   C4   118.68  3.000
 YCY  C2   C3   C4   119.78  3.000
 YCY  H9   C9   C10  120.07  3.000
 YCY  H9   C9   C8   120.07  3.000
 YCY  C10  C9   C8   119.85  3.000
 YCY  C2   O1   C1   119.13  3.000
 YCY  O3   S1   O2   119.13  3.000
 YCY  O2   S1   C5   108.20  3.000
 YCY  O3   S1   C5   110.11  3.000
 YCY  O2   S1   N1   110.97  3.000
 YCY  C5   S1   N1   102.31  3.000
 YCY  O3   S1   N1   104.82  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
 YCY  CONST_01  C13  C2   C3   C4      0.00   0.0  0
 YCY  CONST_02  C13  C12  C5   C4      0.00   0.0  0
 YCY  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 YCY  CONST_04  C2   C13  C12  C5      0.00   0.0  0
 YCY  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 YCY  CONST_06  C9   C10  C11  C6      0.00   0.0  0
 YCY  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 YCY  CONST_08  C10  C11  C6   C7      0.00   0.0  0
 YCY  CONST_09  C11  C6   C7   C8      0.00   0.0  0
 YCY  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 YCY  CONST_11  C3   C4   C5   C12     0.00   0.0  0
 YCY  CONST_12  C3   C2   C13  C12     0.00   0.0  0
 YCY  CONST_13  C8   C7   C6   N1    180.00   0.0  0
 YCY  CONST_14  C10  C11  C6   N1    180.00   0.0  0
 YCY  CONST_15  O1   C2   C3   C4    180.00   0.0  0
 YCY  CONST_16  S1   C5   C12  C13   180.00   0.0  0
 YCY  CONST_17  O1   C2   C13  C12   180.00   0.0  0
 YCY  CONST_18  S1   C5   C4   C3    180.00   0.0  0
 YCY  CONST_19  H12  C12  C5   C4    180.00   0.0  0
 YCY  CONST_20  H4   C3   C4   C5    180.00   0.0  0
 YCY  CONST_21  H13  C13  C12  C5    180.00   0.0  0
 YCY  CONST_22  H8   C8   C7   C6    180.00   0.0  0
 YCY  CONST_23  H10  C10  C11  C6    180.00   0.0  0
 YCY  CONST_24  H9   C9   C8   C7    180.00   0.0  0
 YCY  CONST_25  H11  C11  C6   C7    180.00   0.0  0
 YCY  CONST_26  H10  C10  C9   C8    180.00   0.0  0
 YCY  CONST_27  H8   C8   C9   C10   180.00   0.0  0
 YCY  CONST_28  H4   C3   C2   C13   180.00   0.0  0
 YCY  CONST_29  H7   C7   C6   C11   180.00   0.0  0
 YCY  CONST_30  H9   C9   C10  C11   180.00   0.0  0
 YCY  CONST_31  H5   C4   C5   C12   180.00   0.0  0
 YCY  CONST_32  H5   C4   C3   C2    180.00   0.0  0
 YCY  CONST_33  H12  C12  C13  C2    180.00   0.0  0
 YCY  CONST_34  H13  C13  C2   C3    180.00   0.0  0
 YCY  CONST_35  H7   C7   C8   C9    180.00   0.0  0
 YCY  CONST_36  H11  C11  C10  C9    180.00   0.0  0
 YCY  Var_01    C4   C5   S1   N1    -77.25  30.0  2
 YCY  Var_02    C12  C5   S1   N1    101.69  30.0  2
 YCY  Var_03    O3   S1   C5   C4     33.77  30.0  2
 YCY  Var_04    O2   S1   C5   C4    165.54  30.0  2
 YCY  Var_05    C6   N1   S1   C5    -74.30  30.0  1
 YCY  Var_06    C1   O1   C2   C13   179.68  30.0  2
 YCY  Var_07    C3   C2   O1   C1     -0.28  30.0  2
 YCY  Var_08    O3   S1   C5   C12  -147.29  30.0  2
 YCY  Var_09    O2   S1   C5   C12   -15.52  30.0  2
 YCY  Var_10    O3   S1   N1   C6    170.75  30.0  3
 YCY  Var_11    O2   S1   N1   C6     40.91  30.0  3
 YCY  Var_12    H6   N1   S1   C5    155.56  30.0  1
 YCY  Var_13    H2   C1   O1   C2    179.24  30.0  3
 YCY  Var_14    H3   C1   O1   C2    -62.05  30.0  3
 YCY  Var_15    H1   C1   O1   C2     60.54  30.0  3
 YCY  Var_16    H6   N1   S1   O2    -89.23  30.0  1
 YCY  Var_17    H6   N1   S1   O3     40.61  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
 YCY  plan-1  C4   0.020
 YCY  plan-1  C5   0.020
 YCY  plan-1  C13  0.020
 YCY  plan-1  C12  0.020
 YCY  plan-1  C2   0.020
 YCY  plan-1  C3   0.020
 YCY  plan-1  O1   0.020
 YCY  plan-1  S1   0.020
 YCY  plan-1  H5   0.020
 YCY  plan-1  H13  0.020
 YCY  plan-1  H12  0.020
 YCY  plan-1  H4   0.020
 YCY  plan-2  N1   0.020
 YCY  plan-2  C6   0.020
 YCY  plan-2  C7   0.020
 YCY  plan-2  C8   0.020
 YCY  plan-2  C10  0.020
 YCY  plan-2  C11  0.020
 YCY  plan-2  C9   0.020
 YCY  plan-2  H7   0.020
 YCY  plan-2  H8   0.020
 YCY  plan-2  H10  0.020
 YCY  plan-2  H11  0.020
 YCY  plan-2  H9   0.020
 YCY  plan-3  N1   0.020
 YCY  plan-3  C6   0.020
 YCY  plan-3  S1   0.020
 YCY  plan-3  H6   0.020

