# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 12:19:50 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-oxidanyl-4-[(6-propoxynaphthalen-2-yl)sulfonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc2cc(ccc2c1)[S](=O)(=O)Nc3ccc(C(O)=O)c(O)c3
#
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
 QFW  QFW  '2-oxidanyl-4-[(6-propoxynaphthalen-2-yl)sulfonylamino]benzoic acid'  ligand  46  28  .  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_QFW
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
 QFW  N1    N  NC1    0  -0.816  226.5539  119.6714  123.3201
 QFW  C4    C  C1     0  -0.306  224.5598  118.6825  124.3355
 QFW  C5    C  C      0   0.321  225.9445  118.8497  124.2963
 QFW  C6    C  C1     0  -0.418  226.7545  118.2490  125.2487
 QFW  C7    C  CR6    0  -0.214  226.8826  117.6756  121.4783
 QFW  C8    C  CR16   0  -0.284  225.9389  116.6918  121.3482
 QFW  C10   C  CR16   0  -0.281  225.4050  114.2989  121.0708
 QFW  C13   C  CR16   0  -0.466  228.1363  113.6843  121.0819
 QFW  C15   C  CR16   0  -0.310  228.6654  116.0774  121.3604
 QFW  C17   C  CH2    0  -0.191  228.8317  110.9562  120.8230
 QFW  C1    C  C      0   0.375  226.1923  117.4894  126.2775
 QFW  C2    C  C      0  -0.287  224.7958  117.3021  126.3208
 QFW  C3    C  C1     0  -0.282  224.0151  117.9029  125.3411
 QFW  C9    C  CR66   0   0.098  226.3442  115.3491  121.2148
 QFW  C11   C  CR16   0  -0.339  225.8162  113.0078  120.9400
 QFW  C12   C  CR6    0   0.410  227.1993  112.6868  120.9443
 QFW  C14   C  CR66   0   0.168  227.7246  115.0281  121.2192
 QFW  C16   C  CR16   0  -0.242  228.2617  117.3751  121.4884
 QFW  S1    S  S      0   1.356  226.3838  119.3546  121.6927
 QFW  O1    O  OS     0  -0.634  224.9767  119.4660  121.3561
 QFW  O2    O  OS     0  -0.647  227.3536  120.2226  121.0486
 QFW  O3    O  O2     0  -0.463  227.4764  111.3859  120.8055
 QFW  C18   C  CH2    0  -0.457  228.8555  109.4485  120.6961
 QFW  C19   C  CH3    0  -0.662  228.1874  108.7229  121.8561
 QFW  O4    O  O      0  -0.541  222.9599  116.3247  127.4563
 QFW  O5    O  OC    -1  -0.629  225.0091  116.0024  128.2666
 QFW  O6    O  OH1    0  -0.652  226.9786  116.9439  127.1949
 QFW  H4    H  HNC1   0   0.421  227.5171  119.9113  123.5341
 QFW  HC1   H  H      0   0.261  223.9195  119.1699  123.6161
 QFW  HC2   H  H      0   0.260  227.8309  118.3716  125.2056
 QFW  HC3   H  HCR6   0   0.282  224.8814  116.9235  121.3407
 QFW  HC4   H  HCR6   0   0.266  224.3475  114.5329  121.0666
 QFW  HC6   H  HCR6   0   0.283  229.1975  113.4729  121.0863
 QFW  HC7   H  HCR6   0   0.265  229.7222  115.8409  121.3614
 QFW  HC9   H  HCH2   0   0.224  229.3112  111.2677  121.7584
 QFW  HC10  H  HCH2   0   0.236  229.3819  111.4177  119.9957
 QFW  HC    H  H      0   0.249  222.9416  117.7692  125.3793
 QFW  HC5   H  HCR6   0   0.271  225.0951  112.2074  120.8311
 QFW  HC8   H  HCR6   0   0.280  228.9970  118.1624  121.5896
 QFW  HC11  H  HCH2   0   0.232  228.3981  109.1560  119.7475
 QFW  HC12  H  HCH2   0   0.235  229.9053  109.1526  120.6319
 QFW  HC15  H  HCH3   0   0.232  228.2827  107.6431  121.7429
 QFW  HC14  H  HCH3   0   0.220  228.6475  108.9966  122.8072
 QFW  HC13  H  HCH3   0   0.226  227.1242  108.9528  121.9216
 QFW  H19   H  HOH1   0   0.458  226.3070  116.4489  127.8095
 QFW  C20   C  C      0   0.490  224.1818  116.4819  127.4244

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
 QFW  C18  C17   single    1.513  0.020  1.513
 QFW  C18  C19   single    1.523  0.020  1.523
 QFW  C10  C11   aromatic  1.361  0.020  1.361
 QFW  C10  C9    aromatic  1.416  0.020  1.416
 QFW  C11  C12   aromatic  1.420  0.020  1.420
 QFW  O2   S1    double    1.452  0.020  1.452
 QFW  C17  O3    single    1.422  0.020  1.422
 QFW  O3   C12   single    1.337  0.020  1.337
 QFW  C12  C13   aromatic  1.375  0.020  1.375
 QFW  C9   C8    aromatic  1.409  0.020  1.409
 QFW  C9   C14   aromatic  1.417  0.020  1.417
 QFW  C8   C7    aromatic  1.370  0.020  1.370
 QFW  O1   S1    double    1.451  0.020  1.451
 QFW  S1   C7    single    1.765  0.020  1.765
 QFW  S1   N1    single    1.667  0.020  1.667
 QFW  C14  C13   aromatic  1.412  0.020  1.412
 QFW  C14  C15   aromatic  1.416  0.020  1.416
 QFW  C7   C16   aromatic  1.411  0.020  1.411
 QFW  C15  C16   aromatic  1.365  0.020  1.365
 QFW  N1   C5    single    1.414  0.020  1.414
 QFW  C4   C5    aromatic  1.395  0.020  1.395
 QFW  C4   C3    aromatic  1.384  0.020  1.384
 QFW  C5   C6    aromatic  1.387  0.020  1.387
 QFW  C3   C2    aromatic  1.389  0.020  1.389
 QFW  C6   C1    aromatic  1.397  0.020  1.397
 QFW  C2   C1    aromatic  1.410  0.020  1.410
 QFW  C2   C20   single    1.506  0.020  1.506
 QFW  C1   O6    single    1.326  0.020  1.326
 QFW  O4   C20   deloc     1.232  0.020  1.232
 QFW  C20  O5    deloc     1.274  0.020  1.274
 QFW  N1   H4    single    0.890  0.020  1.040
 QFW  C4   HC1   single    0.930  0.020  1.080
 QFW  C6   HC2   single    0.930  0.020  1.080
 QFW  C8   HC3   single    0.930  0.020  1.080
 QFW  C10  HC4   single    0.930  0.020  1.080
 QFW  C13  HC6   single    0.930  0.020  1.080
 QFW  C15  HC7   single    0.930  0.020  1.080
 QFW  C17  HC9   single    0.970  0.020  1.090
 QFW  C17  HC10  single    0.970  0.020  1.090
 QFW  C3   HC    single    0.930  0.020  1.080
 QFW  C11  HC5   single    0.930  0.020  1.080
 QFW  C16  HC8   single    0.930  0.020  1.080
 QFW  C18  HC11  single    0.970  0.020  1.090
 QFW  C18  HC12  single    0.970  0.020  1.090
 QFW  C19  HC15  single    0.970  0.020  1.090
 QFW  C19  HC14  single    0.970  0.020  1.090
 QFW  C19  HC13  single    0.970  0.020  1.090
 QFW  O6   H19   single    0.850  0.020  0.980

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
 QFW  H4    N1   S1    110.34  3.000
 QFW  H4    N1   C5    113.61  3.000
 QFW  S1    N1   C5    121.31  3.000
 QFW  HC1   C4   C3    120.34  3.000
 QFW  HC1   C4   C5    121.06  3.000
 QFW  C3    C4   C5    118.58  3.000
 QFW  C6    C5   C4    120.55  3.000
 QFW  C6    C5   N1    118.30  3.000
 QFW  C4    C5   N1    121.11  3.000
 QFW  HC2   C6   C1    119.36  3.000
 QFW  HC2   C6   C5    120.23  3.000
 QFW  C1    C6   C5    120.40  3.000
 QFW  S1    C7   C16   118.55  3.000
 QFW  C16   C7   C8    121.40  3.000
 QFW  S1    C7   C8    120.02  3.000
 QFW  HC3   C8   C9    118.97  3.000
 QFW  HC3   C8   C7    121.33  3.000
 QFW  C9    C8   C7    119.69  3.000
 QFW  HC4   C10  C11   119.96  3.000
 QFW  HC4   C10  C9    119.19  3.000
 QFW  C11   C10  C9    120.85  3.000
 QFW  HC6   C13  C14   118.13  3.000
 QFW  HC6   C13  C12   121.79  3.000
 QFW  C14   C13  C12   120.08  3.000
 QFW  HC7   C15  C16   119.75  3.000
 QFW  HC7   C15  C14   119.11  3.000
 QFW  C16   C15  C14   121.14  3.000
 QFW  HC10  C17  HC9   107.75  3.000
 QFW  HC10  C17  C18   110.40  3.000
 QFW  HC9   C17  C18   110.35  3.000
 QFW  HC10  C17  O3    110.00  3.000
 QFW  HC9   C17  O3    109.97  3.000
 QFW  C18   C17  O3    108.36  3.000
 QFW  O6    C1   C2    120.78  3.000
 QFW  O6    C1   C6    119.64  3.000
 QFW  C2    C1   C6    119.58  3.000
 QFW  C3    C2   C1    118.53  3.000
 QFW  C1    C2   C20   119.92  3.000
 QFW  C3    C2   C20   121.55  3.000
 QFW  HC    C3   C2    118.62  3.000
 QFW  HC    C3   C4    119.04  3.000
 QFW  C2    C3   C4    122.33  3.000
 QFW  C14   C9   C10   118.58  3.000
 QFW  C14   C9   C8    119.72  3.000
 QFW  C10   C9   C8    121.70  3.000
 QFW  HC5   C11  C12   118.81  3.000
 QFW  HC5   C11  C10   120.64  3.000
 QFW  C12   C11  C10   120.55  3.000
 QFW  O3    C12  C11   114.92  3.000
 QFW  O3    C12  C13   125.08  3.000
 QFW  C11   C12  C13   119.99  3.000
 QFW  C9    C14  C15   118.66  3.000
 QFW  C15   C14  C13   121.40  3.000
 QFW  C9    C14  C13   119.95  3.000
 QFW  HC8   C16  C15   119.96  3.000
 QFW  HC8   C16  C7    120.65  3.000
 QFW  C15   C16  C7    119.39  3.000
 QFW  O2    S1   O1    119.92  3.000
 QFW  O1    S1   C7    108.60  3.000
 QFW  O2    S1   C7    109.03  3.000
 QFW  C7    S1   N1    105.70  3.000
 QFW  O1    S1   N1    108.11  3.000
 QFW  O2    S1   N1    104.56  3.000
 QFW  C12   O3   C17   119.35  3.000
 QFW  HC12  C18  HC11  106.18  3.000
 QFW  HC12  C18  C19   109.72  3.000
 QFW  HC11  C18  C19   110.49  3.000
 QFW  HC12  C18  C17   106.85  3.000
 QFW  HC11  C18  C17   109.44  3.000
 QFW  C19   C18  C17   113.83  3.000
 QFW  HC13  C19  HC14  107.82  3.000
 QFW  HC13  C19  HC15  107.50  3.000
 QFW  HC14  C19  HC15  107.58  3.000
 QFW  HC13  C19  C18   111.92  3.000
 QFW  HC14  C19  C18   111.06  3.000
 QFW  HC15  C19  C18   110.77  3.000
 QFW  H19   O6   C1    102.86  3.000
 QFW  O5    C20  O4    125.35  3.000
 QFW  O5    C20  C2    115.13  3.000
 QFW  O4    C20  C2    119.52  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
 QFW  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 QFW  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 QFW  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 QFW  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 QFW  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 QFW  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 QFW  CONST_07  C10   C9   C8   C7    180.00   0.0  0
 QFW  CONST_08  C14   C9   C8   C7      0.00   0.0  0
 QFW  CONST_09  C14   C15  C16  C7      0.00   0.0  0
 QFW  CONST_10  C11   C10  C9   C8    180.00   0.0  0
 QFW  CONST_11  C13   C14  C9   C8    180.00   0.0  0
 QFW  CONST_12  C15   C14  C9   C8      0.00   0.0  0
 QFW  CONST_13  C15   C16  C7   C8      0.00   0.0  0
 QFW  CONST_14  C13   C12  C11  C10     0.00   0.0  0
 QFW  CONST_15  C13   C14  C9   C10     0.00   0.0  0
 QFW  CONST_16  C15   C14  C9   C10   180.00   0.0  0
 QFW  CONST_17  C16   C15  C14  C13   180.00   0.0  0
 QFW  CONST_18  C12   C13  C14  C15   180.00   0.0  0
 QFW  CONST_19  C12   C11  C10  C9      0.00   0.0  0
 QFW  CONST_20  C16   C7   C8   C9      0.00   0.0  0
 QFW  CONST_21  C12   C13  C14  C9      0.00   0.0  0
 QFW  CONST_22  C16   C15  C14  C9      0.00   0.0  0
 QFW  CONST_23  C14   C9   C10  C11     0.00   0.0  0
 QFW  CONST_24  C14   C13  C12  C11     0.00   0.0  0
 QFW  CONST_25  C3    C4   C5   N1    180.00   0.0  0
 QFW  CONST_26  C1    C6   C5   N1    180.00   0.0  0
 QFW  CONST_27  C20   C2   C3   C4    180.00   0.0  0
 QFW  CONST_28  O6    C1   C6   C5    180.00   0.0  0
 QFW  CONST_29  C20   C2   C1   C6    180.00   0.0  0
 QFW  CONST_30  O3    C12  C11  C10   180.00   0.0  0
 QFW  CONST_31  S1    C7   C16  C15   180.00   0.0  0
 QFW  CONST_32  O6    C1   C2   C3    180.00   0.0  0
 QFW  CONST_33  S1    C7   C8   C9    180.00   0.0  0
 QFW  CONST_34  O3    C12  C13  C14   180.00   0.0  0
 QFW  CONST_35  HC2   C6   C5   C4    180.00   0.0  0
 QFW  CONST_36  HC    C3   C4   C5    180.00   0.0  0
 QFW  CONST_37  HC1   C4   C5   C6    180.00   0.0  0
 QFW  CONST_38  HC7   C15  C16  C7    180.00   0.0  0
 QFW  CONST_39  HC4   C10  C9   C8      0.00   0.0  0
 QFW  CONST_40  HC8   C16  C7   C8    180.00   0.0  0
 QFW  CONST_41  HC3   C8   C9   C10     0.00   0.0  0
 QFW  CONST_42  HC5   C11  C12  C13   180.00   0.0  0
 QFW  CONST_43  HC6   C13  C14  C15     0.00   0.0  0
 QFW  Var_01    C8    C7   S1   N1    101.37  30.0  2
 QFW  Var_02    C7    S1   N1   C5    -53.62  30.0  1
 QFW  Var_03    C11   C12  O3   C17  -178.79  30.0  2
 QFW  Var_04    O4    C20  C2   C1    179.88  30.0  2
 QFW  Var_05    C18   C17  O3   C12   178.06  30.0  2
 QFW  Var_06    C19   C18  C17  O3    -63.15  30.0  1
 QFW  Var_07    HC15  C19  C18  C17  -176.76  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
 QFW  plan-1  N1   0.020
 QFW  plan-1  C4   0.020
 QFW  plan-1  C5   0.020
 QFW  plan-1  C6   0.020
 QFW  plan-1  C1   0.020
 QFW  plan-1  C2   0.020
 QFW  plan-1  C3   0.020
 QFW  plan-1  O6   0.020
 QFW  plan-1  HC1  0.020
 QFW  plan-1  HC2  0.020
 QFW  plan-1  HC   0.020
 QFW  plan-1  C20  0.020
 QFW  plan-2  C7   0.020
 QFW  plan-2  C8   0.020
 QFW  plan-2  C10  0.020
 QFW  plan-2  C13  0.020
 QFW  plan-2  C15  0.020
 QFW  plan-2  C9   0.020
 QFW  plan-2  C11  0.020
 QFW  plan-2  C12  0.020
 QFW  plan-2  C14  0.020
 QFW  plan-2  C16  0.020
 QFW  plan-2  S1   0.020
 QFW  plan-2  O3   0.020
 QFW  plan-2  HC3  0.020
 QFW  plan-2  HC4  0.020
 QFW  plan-2  HC6  0.020
 QFW  plan-2  HC7  0.020
 QFW  plan-2  HC5  0.020
 QFW  plan-2  HC8  0.020
 QFW  plan-3  N1   0.020
 QFW  plan-3  C5   0.020
 QFW  plan-3  S1   0.020
 QFW  plan-3  H4   0.020
 QFW  plan-4  C2   0.020
 QFW  plan-4  O4   0.020
 QFW  plan-4  O5   0.020
 QFW  plan-4  C20  0.020

