# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 16:02:42 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12
#
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
 WW7  WW7  N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide  ligand  43  22  .  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_WW7
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
 WW7  S1    S   S     0   1.375   2.5998   0.0400  -0.6745
 WW7  O1    O   OS    0  -0.659   3.2067   1.1518  -1.3930
 WW7  O2    O   OS    0  -0.646   3.4386  -1.1113  -0.3669
 WW7  N1    N   NC1   0  -0.739   1.9039   0.6771   0.6724
 WW7  C4    C   CR16  0  -0.284  -0.9180  -1.6624  -3.0141
 WW7  C3    C   CR16  0  -0.243   0.0824  -2.4633  -2.5475
 WW7  C2    C   CR16  0  -0.242   1.1463  -1.9106  -1.8157
 WW7  C1    C   CR6   0  -0.279   1.1854  -0.5651  -1.5695
 WW7  C9    C   CR66  0   0.185   0.1637   0.3144  -2.0370
 WW7  C10   C   CR66  0   0.190  -0.9087  -0.2684  -2.7745
 WW7  C5    C   CR6   0  -0.119  -1.9391   0.5867  -3.2450
 WW7  C6    C   CR16  0  -0.212  -1.9263   1.9309  -3.0092
 WW7  C7    C   CR16  0  -0.257  -0.8638   2.4881  -2.2797
 WW7  C8    C   CR16  0  -0.307   0.1549   1.7103  -1.8060
 WW7  C11   C   CH2   0  -0.260   1.4392  -0.2347   1.7155
 WW7  C12   C   CH2   0  -0.443   0.5806   0.5261   2.7129
 WW7  C14   C   CH2   0  -0.418  -0.7065   0.3910   4.8940
 WW7  C13   C   CH2   0  -0.421   0.1702  -0.3476   3.8902
 WW7  C15   C   CH2   0  -0.426  -1.0570  -0.4541   6.1111
 WW7  C16   C   CH2   0  -0.271  -1.9305   0.2863   7.1119
 WW7  N2    N   NH2   0  -0.801  -2.2073  -0.5416   8.2772
 WW7  HN1   H   HNC1  0   0.414   2.4510   1.4596   1.0203
 WW7  H4    H   HCR6  0   0.271  -1.7297  -2.1035  -3.5746
 WW7  H3    H   HCR6  0   0.280   0.0635  -3.5273  -2.7368
 WW7  H2    H   HCR6  0   0.294   1.9285  -2.5612  -1.4518
 WW7  H6    H   HCR6  0   0.289  -2.7229   2.5627  -3.3769
 WW7  H7    H   HCR6  0   0.278  -0.8575   3.5533  -2.0927
 WW7  H8    H   HCR6  0   0.259   0.9490   2.1844  -1.2540
 WW7  H111  H   HCH2  0   0.241   2.2774  -0.7168   2.2270
 WW7  H112  H   HCH2  0   0.250   0.8423  -1.0217   1.2496
 WW7  H121  H   HCH2  0   0.232  -0.3047   0.9164   2.2038
 WW7  H122  H   HCH2  0   0.227   1.1381   1.3930   3.0829
 WW7  H141  H   HCH2  0   0.213  -1.6252   0.7233   4.3986
 WW7  H142  H   HCH2  0   0.212  -0.1919   1.3018   5.2193
 WW7  H131  H   HCH2  0   0.217   1.0680  -0.7171   4.3964
 WW7  H132  H   HCH2  0   0.217  -0.3618  -1.2339   3.5283
 WW7  H151  H   HCH2  0   0.212  -0.1392  -0.7804   6.6106
 WW7  H152  H   HCH2  0   0.211  -1.5725  -1.3657   5.7875
 WW7  H161  H   HCH2  0   0.186  -2.8372   0.6394   6.5986
 WW7  H162  H   HCH2  0   0.210  -1.4024   1.1837   7.4467
 WW7  HN21  H   HNH2  0   0.345  -2.7783  -0.0238   8.9330
 WW7  HN22  H   HNH2  0   0.336  -2.7721  -1.3341   7.9952
 WW7  CL1   CL  CL    0  -0.117  -3.2616  -0.0796  -4.1440

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
 WW7  S1   O1    double    1.456  0.020  1.456
 WW7  S1   O2    double    1.457  0.020  1.457
 WW7  S1   N1    single    1.645  0.020  1.645
 WW7  S1   C1    single    1.780  0.020  1.780
 WW7  N1   C11   single    1.461  0.020  1.461
 WW7  N1   HN1   single    0.890  0.020  1.040
 WW7  C4   C3    aromatic  1.364  0.020  1.364
 WW7  C4   C10   aromatic  1.414  0.020  1.414
 WW7  C4   H4    single    0.930  0.020  1.080
 WW7  C3   C2    aromatic  1.405  0.020  1.405
 WW7  C3   H3    single    0.930  0.020  1.080
 WW7  C2   C1    aromatic  1.368  0.020  1.368
 WW7  C2   H2    single    0.930  0.020  1.080
 WW7  C1   C9    aromatic  1.427  0.020  1.427
 WW7  C9   C10   aromatic  1.426  0.020  1.426
 WW7  C9   C8    aromatic  1.415  0.020  1.415
 WW7  C10  C5    aromatic  1.419  0.020  1.419
 WW7  CL1  C5    single    1.732  0.020  1.732
 WW7  C5   C6    aromatic  1.365  0.020  1.365
 WW7  C6   C7    aromatic  1.404  0.020  1.404
 WW7  C6   H6    single    0.930  0.020  1.080
 WW7  C7   C8    aromatic  1.367  0.020  1.367
 WW7  C7   H7    single    0.930  0.020  1.080
 WW7  C8   H8    single    0.930  0.020  1.080
 WW7  C11  C12   single    1.520  0.020  1.520
 WW7  C11  H111  single    0.970  0.020  1.090
 WW7  C11  H112  single    0.970  0.020  1.090
 WW7  C12  C13   single    1.522  0.020  1.522
 WW7  C12  H121  single    0.970  0.020  1.090
 WW7  C12  H122  single    0.970  0.020  1.090
 WW7  C14  C13   single    1.524  0.020  1.524
 WW7  C14  C15   single    1.523  0.020  1.523
 WW7  C14  H141  single    0.970  0.020  1.090
 WW7  C14  H142  single    0.970  0.020  1.090
 WW7  C13  H131  single    0.970  0.020  1.090
 WW7  C13  H132  single    0.970  0.020  1.090
 WW7  C15  C16   single    1.521  0.020  1.521
 WW7  C15  H151  single    0.970  0.020  1.090
 WW7  C15  H152  single    0.970  0.020  1.090
 WW7  C16  N2    single    1.456  0.020  1.456
 WW7  C16  H161  single    0.970  0.020  1.090
 WW7  C16  H162  single    0.970  0.020  1.090
 WW7  N2   HN21  single    0.890  0.020  1.040
 WW7  N2   HN22  single    0.890  0.020  1.040

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
 WW7  C1    S1   N1    101.96  3.000
 WW7  C1    S1   O2    107.15  3.000
 WW7  N1    S1   O2    112.13  3.000
 WW7  C1    S1   O1    110.04  3.000
 WW7  N1    S1   O1    106.54  3.000
 WW7  O2    S1   O1    117.87  3.000
 WW7  HN1   N1   C11   114.04  3.000
 WW7  HN1   N1   S1    110.54  3.000
 WW7  C11   N1   S1    118.52  3.000
 WW7  H4    C4   C10   119.68  3.000
 WW7  H4    C4   C3    119.27  3.000
 WW7  C10   C4   C3    121.05  3.000
 WW7  H3    C3   C2    119.46  3.000
 WW7  H3    C3   C4    120.35  3.000
 WW7  C2    C3   C4    120.19  3.000
 WW7  H2    C2   C1    120.72  3.000
 WW7  H2    C2   C3    119.13  3.000
 WW7  C1    C2   C3    120.15  3.000
 WW7  C9    C1   C2    121.78  3.000
 WW7  C9    C1   S1    121.62  3.000
 WW7  C2    C1   S1    116.58  3.000
 WW7  C8    C9   C10   118.88  3.000
 WW7  C8    C9   C1    123.99  3.000
 WW7  C10   C9   C1    117.13  3.000
 WW7  C5    C10  C9    118.11  3.000
 WW7  C5    C10  C4    122.19  3.000
 WW7  C9    C10  C4    119.70  3.000
 WW7  C6    C5   CL1   118.40  3.000
 WW7  C6    C5   C10   121.96  3.000
 WW7  CL1   C5   C10   119.64  3.000
 WW7  H6    C6   C7    120.15  3.000
 WW7  H6    C6   C5    120.66  3.000
 WW7  C7    C6   C5    119.19  3.000
 WW7  H7    C7   C8    119.76  3.000
 WW7  H7    C7   C6    119.02  3.000
 WW7  C8    C7   C6    121.22  3.000
 WW7  H8    C8   C7    118.47  3.000
 WW7  H8    C8   C9    120.90  3.000
 WW7  C7    C8   C9    120.64  3.000
 WW7  H112  C11  H111  107.49  3.000
 WW7  H112  C11  C12   109.38  3.000
 WW7  H111  C11  C12   110.28  3.000
 WW7  H112  C11  N1    108.60  3.000
 WW7  H111  C11  N1    111.41  3.000
 WW7  C12   C11  N1    109.62  3.000
 WW7  H122  C12  H121  106.68  3.000
 WW7  H122  C12  C13   109.28  3.000
 WW7  H121  C12  C13   110.29  3.000
 WW7  H122  C12  C11   109.29  3.000
 WW7  H121  C12  C11   109.30  3.000
 WW7  C13   C12  C11   111.87  3.000
 WW7  H142  C14  H141  106.03  3.000
 WW7  H142  C14  C15   109.40  3.000
 WW7  H141  C14  C15   109.69  3.000
 WW7  H142  C14  C13   109.17  3.000
 WW7  H141  C14  C13   109.36  3.000
 WW7  C15   C14  C13   112.95  3.000
 WW7  H132  C13  H131  106.14  3.000
 WW7  H132  C13  C14   109.30  3.000
 WW7  H131  C13  C14   109.32  3.000
 WW7  H132  C13  C12   109.87  3.000
 WW7  H131  C13  C12   109.27  3.000
 WW7  C14   C13  C12   112.73  3.000
 WW7  H152  C15  H151  106.33  3.000
 WW7  H152  C15  C16   109.21  3.000
 WW7  H151  C15  C16   109.05  3.000
 WW7  H152  C15  C14   109.51  3.000
 WW7  H151  C15  C14   109.71  3.000
 WW7  C16   C15  C14   112.83  3.000
 WW7  H162  C16  H161  106.11  3.000
 WW7  H162  C16  N2    108.26  3.000
 WW7  H161  C16  N2    113.53  3.000
 WW7  H162  C16  C15   108.87  3.000
 WW7  H161  C16  C15   108.82  3.000
 WW7  N2    C16  C15   111.04  3.000
 WW7  HN22  N2   HN21  105.43  3.000
 WW7  HN22  N2   C16   109.14  3.000
 WW7  HN21  N2   C16   109.57  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
 WW7  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 WW7  CONST_02  C1    C9   C10  C4      0.00   0.0  0
 WW7  CONST_03  C8    C9   C10  C4    180.00   0.0  0
 WW7  CONST_04  C6    C5   C10  C4    180.00   0.0  0
 WW7  CONST_05  C9    C10  C4   C3      0.00   0.0  0
 WW7  CONST_06  C5    C10  C4   C3    180.00   0.0  0
 WW7  CONST_07  C9    C1   C2   C3      0.00   0.0  0
 WW7  CONST_08  C10   C4   C3   C2      0.00   0.0  0
 WW7  CONST_09  C10   C9   C1   C2      0.00   0.0  0
 WW7  CONST_10  C8    C9   C1   C2    180.00   0.0  0
 WW7  CONST_11  C5    C10  C9   C1    180.00   0.0  0
 WW7  CONST_12  C7    C8   C9   C1    180.00   0.0  0
 WW7  CONST_13  C6    C5   C10  C9      0.00   0.0  0
 WW7  CONST_14  C6    C7   C8   C9      0.00   0.0  0
 WW7  CONST_15  C7    C8   C9   C10     0.00   0.0  0
 WW7  CONST_16  C7    C6   C5   C10     0.00   0.0  0
 WW7  CONST_17  C8    C9   C10  C5      0.00   0.0  0
 WW7  CONST_18  C8    C7   C6   C5      0.00   0.0  0
 WW7  CONST_19  C3    C2   C1   S1    180.00   0.0  0
 WW7  CONST_20  C10   C9   C1   S1    180.00   0.0  0
 WW7  CONST_21  C8    C9   C1   S1      0.00   0.0  0
 WW7  CONST_22  CL1   C5   C10  C4      0.00   0.0  0
 WW7  CONST_23  CL1   C5   C10  C9    180.00   0.0  0
 WW7  CONST_24  C7    C6   C5   CL1   180.00   0.0  0
 WW7  CONST_25  H2    C2   C3   C4    180.00   0.0  0
 WW7  CONST_26  H4    C4   C3   C2    180.00   0.0  0
 WW7  CONST_27  H3    C3   C2   C1    180.00   0.0  0
 WW7  CONST_28  H8    C8   C9   C1      0.00   0.0  0
 WW7  CONST_29  H7    C7   C8   C9    180.00   0.0  0
 WW7  CONST_30  H6    C6   C5   C10   180.00   0.0  0
 WW7  Var_01    C2    C1   S1   O1    128.28  30.0  2
 WW7  Var_02    C11   N1   S1   C1     76.21  30.0  3
 WW7  Var_03    C12   C11  N1   S1   -168.15  30.0  3
 WW7  Var_04    C13   C12  C11  N1   -174.93  30.0  3
 WW7  Var_05    C14   C13  C12  C11  -179.27  30.0  3
 WW7  Var_06    C15   C14  C13  C12  -176.85  30.0  1
 WW7  Var_07    N2    C16  C15  C14  -178.24  30.0  3
 WW7  Var_08    C16   C15  C14  C13   179.93  30.0  3
 WW7  Var_09    HN21  N2   C16  C15   179.23  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
 WW7  plan-1  S1   0.020
 WW7  plan-1  C4   0.020
 WW7  plan-1  C3   0.020
 WW7  plan-1  C2   0.020
 WW7  plan-1  C1   0.020
 WW7  plan-1  C9   0.020
 WW7  plan-1  C10  0.020
 WW7  plan-1  C5   0.020
 WW7  plan-1  C6   0.020
 WW7  plan-1  C7   0.020
 WW7  plan-1  C8   0.020
 WW7  plan-1  H4   0.020
 WW7  plan-1  H3   0.020
 WW7  plan-1  H2   0.020
 WW7  plan-1  H6   0.020
 WW7  plan-1  H7   0.020
 WW7  plan-1  H8   0.020
 WW7  plan-1  CL1  0.020

