# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:07:17 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: naphthalene-1,3,6-trisulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O
#
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
 NTS  NTS  naphthalene-1,3,6-trisulfonate  ligand  27  22  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NTS
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
 NTS  C1   C  CR6    0  -0.282  -1.2271   1.1817   0.0206
 NTS  C2   C  CR16   0  -0.276  -2.2389   0.2640  -0.0177
 NTS  C3   C  CR6    0  -0.200  -1.9588  -1.1171  -0.0725
 NTS  C4   C  CR16   0  -0.334  -0.6692  -1.5571  -0.0992
 NTS  C5   C  CR16   0  -0.327   1.7351  -1.0984  -0.0814
 NTS  C6   C  CR6    0  -0.216   2.7773  -0.2203  -0.0103
 NTS  C7   C  CR16   0  -0.236   2.5245   1.1638   0.0811
 NTS  C8   C  CR16   0  -0.318   1.2437   1.6401   0.0922
 NTS  C9   C  CR66   0   0.171   0.1349   0.7601   0.0186
 NTS  C10  C  CR66   0   0.143   0.4001  -0.6324  -0.0550
 NTS  O11  O  OS     0  -0.750  -1.1004   3.4288   1.3370
 NTS  O12  O  OS     0  -0.749  -1.0251   3.5117  -1.1233
 NTS  O13  O  OS    -1  -0.733  -3.1301   2.9730   0.0279
 NTS  O31  O  OS     0  -0.753  -3.7673  -2.2313   1.4010
 NTS  O32  O  OS     0  -0.749  -4.3316  -1.7296  -0.9385
 NTS  O33  O  OS    -1  -0.742  -2.7818  -3.5721  -0.4137
 NTS  O61  O  OS     0  -0.755   4.8788  -0.6339   1.4371
 NTS  O62  O  OS     0  -0.750   5.2012   0.0972  -0.8868
 NTS  O63  O  OS    -1  -0.742   4.4362  -2.1963  -0.4158
 NTS  S1   S  S      0   1.422  -1.6591   2.9271   0.0702
 NTS  S3   S  S      0   1.417  -3.3288  -2.2681  -0.0041
 NTS  S6   S  S      0   1.415   4.4714  -0.7941   0.0310
 NTS  H2   H  HCR6   0   0.279  -3.2663   0.6019  -0.0140
 NTS  H4   H  HCR6   0   0.269  -0.4483  -2.6157  -0.1552
 NTS  H5   H  HCR6   0   0.267   1.9095  -2.1649  -0.1488
 NTS  H7   H  HCR6   0   0.270   3.3476   1.8648   0.1257
 NTS  H8   H  HCR6   0   0.258   1.0952   2.7062   0.1608

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
 NTS  C1   C2   aromatic  1.367  0.020  1.367
 NTS  C1   C9   aromatic  1.426  0.020  1.426
 NTS  C1   S1   single    1.799  0.020  1.799
 NTS  C2   C3   aromatic  1.410  0.020  1.410
 NTS  C2   H2   single    0.930  0.020  1.080
 NTS  C3   C4   aromatic  1.363  0.020  1.363
 NTS  C3   S3   single    1.791  0.020  1.791
 NTS  C4   C10  aromatic  1.414  0.020  1.414
 NTS  C4   H4   single    0.930  0.020  1.080
 NTS  C5   C6   aromatic  1.365  0.020  1.365
 NTS  C5   C10  aromatic  1.414  0.020  1.414
 NTS  C5   H5   single    0.930  0.020  1.080
 NTS  C6   C7   aromatic  1.410  0.020  1.410
 NTS  C6   S6   single    1.789  0.020  1.789
 NTS  C7   C8   aromatic  1.367  0.020  1.367
 NTS  C7   H7   single    0.930  0.020  1.080
 NTS  C8   C9   aromatic  1.417  0.020  1.417
 NTS  C8   H8   single    0.930  0.020  1.080
 NTS  C9   C10  aromatic  1.419  0.020  1.419
 NTS  O11  S1   deloc     1.473  0.020  1.473
 NTS  O12  S1   deloc     1.472  0.020  1.472
 NTS  O13  S1   deloc     1.472  0.020  1.472
 NTS  O31  S3   deloc     1.472  0.020  1.472
 NTS  O32  S3   deloc     1.473  0.020  1.473
 NTS  O33  S3   deloc     1.472  0.020  1.472
 NTS  O61  S6   deloc     1.473  0.020  1.473
 NTS  O62  S6   deloc     1.473  0.020  1.473
 NTS  O63  S6   deloc     1.472  0.020  1.472

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
 NTS  S1   C1   C9   121.09  3.000
 NTS  S1   C1   C2   118.33  3.000
 NTS  C9   C1   C2   120.58  3.000
 NTS  H2   C2   C3   119.65  3.000
 NTS  H2   C2   C1   119.57  3.000
 NTS  C3   C2   C1   120.78  3.000
 NTS  S3   C3   C4   121.14  3.000
 NTS  S3   C3   C2   118.43  3.000
 NTS  C4   C3   C2   120.32  3.000
 NTS  H4   C4   C10  119.11  3.000
 NTS  H4   C4   C3   120.65  3.000
 NTS  C10  C4   C3   120.24  3.000
 NTS  H5   C5   C10  118.54  3.000
 NTS  H5   C5   C6   120.93  3.000
 NTS  C10  C5   C6   120.53  3.000
 NTS  S6   C6   C7   118.89  3.000
 NTS  S6   C6   C5   121.20  3.000
 NTS  C7   C6   C5   119.88  3.000
 NTS  H7   C7   C8   119.13  3.000
 NTS  H7   C7   C6   120.15  3.000
 NTS  C8   C7   C6   120.71  3.000
 NTS  H8   C8   C9   120.62  3.000
 NTS  H8   C8   C7   118.30  3.000
 NTS  C9   C8   C7   121.09  3.000
 NTS  C10  C9   C8   117.75  3.000
 NTS  C10  C9   C1   117.94  3.000
 NTS  C8   C9   C1   124.30  3.000
 NTS  C9   C10  C5   120.04  3.000
 NTS  C9   C10  C4   120.12  3.000
 NTS  C5   C10  C4   119.85  3.000
 NTS  O13  S1   O12  113.23  3.000
 NTS  O13  S1   O11  113.16  3.000
 NTS  O12  S1   O11  113.49  3.000
 NTS  O13  S1   C1   105.63  3.000
 NTS  O12  S1   C1   105.04  3.000
 NTS  O11  S1   C1   105.26  3.000
 NTS  O33  S3   O32  113.60  3.000
 NTS  O33  S3   O31  113.47  3.000
 NTS  O32  S3   O31  113.18  3.000
 NTS  O33  S3   C3   105.93  3.000
 NTS  O32  S3   C3   105.17  3.000
 NTS  O31  S3   C3   104.38  3.000
 NTS  O63  S6   O62  113.53  3.000
 NTS  O63  S6   O61  113.58  3.000
 NTS  O62  S6   O61  113.08  3.000
 NTS  O63  S6   C6   106.01  3.000
 NTS  O62  S6   C6   105.11  3.000
 NTS  O61  S6   C6   104.42  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
 NTS  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 NTS  CONST_02  C7   C8   C9   C1    180.00   0.0  0
 NTS  CONST_03  C4   C10  C9   C1      0.00   0.0  0
 NTS  CONST_04  C5   C10  C9   C1    180.00   0.0  0
 NTS  CONST_05  C8   C9   C1   C2    180.00   0.0  0
 NTS  CONST_06  C10  C9   C1   C2      0.00   0.0  0
 NTS  CONST_07  C10  C4   C3   C2      0.00   0.0  0
 NTS  CONST_08  C9   C1   C2   C3      0.00   0.0  0
 NTS  CONST_09  C5   C10  C4   C3    180.00   0.0  0
 NTS  CONST_10  C9   C10  C4   C3      0.00   0.0  0
 NTS  CONST_11  C6   C5   C10  C4    180.00   0.0  0
 NTS  CONST_12  C8   C9   C10  C4    180.00   0.0  0
 NTS  CONST_13  C8   C7   C6   C5      0.00   0.0  0
 NTS  CONST_14  C8   C9   C10  C5      0.00   0.0  0
 NTS  CONST_15  C9   C10  C5   C6      0.00   0.0  0
 NTS  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 NTS  CONST_17  C10  C5   C6   C7      0.00   0.0  0
 NTS  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 NTS  CONST_19  S3   C3   C2   C1    180.00   0.0  0
 NTS  CONST_20  S1   C1   C2   C3    180.00   0.0  0
 NTS  CONST_21  S6   C6   C7   C8    180.00   0.0  0
 NTS  CONST_22  S1   C1   C9   C8      0.00   0.0  0
 NTS  CONST_23  S3   C3   C4   C10   180.00   0.0  0
 NTS  CONST_24  S6   C6   C5   C10   180.00   0.0  0
 NTS  CONST_25  S1   C1   C9   C10   180.00   0.0  0
 NTS  CONST_26  H8   C8   C9   C1      0.00   0.0  0
 NTS  CONST_27  H4   C4   C3   C2    180.00   0.0  0
 NTS  CONST_28  H2   C2   C3   C4    180.00   0.0  0
 NTS  CONST_29  H5   C5   C10  C4      0.00   0.0  0
 NTS  CONST_30  H7   C7   C6   C5    180.00   0.0  0
 NTS  Var_01    O11  S1   C1   C2    118.79  30.0  2
 NTS  Var_02    O31  S3   C3   C2    -73.72  30.0  2
 NTS  Var_03    O61  S6   C6   C5   -104.11  30.0  2

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
 NTS  plan-1  C1   0.020
 NTS  plan-1  C2   0.020
 NTS  plan-1  C3   0.020
 NTS  plan-1  C4   0.020
 NTS  plan-1  C5   0.020
 NTS  plan-1  C6   0.020
 NTS  plan-1  C7   0.020
 NTS  plan-1  C8   0.020
 NTS  plan-1  C9   0.020
 NTS  plan-1  C10  0.020
 NTS  plan-1  S1   0.020
 NTS  plan-1  S3   0.020
 NTS  plan-1  S6   0.020
 NTS  plan-1  H2   0.020
 NTS  plan-1  H4   0.020
 NTS  plan-1  H5   0.020
 NTS  plan-1  H7   0.020
 NTS  plan-1  H8   0.020

