# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:03:07 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-aminonaphthalene-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2c1cccc2[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
 5NS  5NS  '5-aminonaphthalene-1-sulfonic acid'  ligand  23  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5NS
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
 5NS  C1    C  CR16   0  -0.273   0.6658   1.9586  -0.0868
 5NS  C2    C  CR16   0  -0.248  -0.5730   2.6199  -0.1391
 5NS  C3    C  CR16   0  -0.301  -1.7334   1.8997  -0.1293
 5NS  C4    C  CR66   0   0.046  -1.7148   0.4873  -0.0637
 5NS  C5    C  CR66   0   0.156  -0.4632  -0.1966  -0.0439
 5NS  C6    C  CR6    0  -0.298   0.7271   0.5918  -0.0447
 5NS  C9    C  CR16   0  -0.240  -1.6426  -2.2984  -0.0401
 5NS  C10   C  CR16   0  -0.369  -0.4581  -1.6127  -0.0351
 5NS  O14   O  OS    -1  -0.755   2.3727  -0.9559   1.2645
 5NS  S11   S  S      0   1.418   2.3536  -0.1753   0.0147
 5NS  O12   O  OS     0  -0.755   2.4432  -1.0086  -1.1978
 5NS  O13   O  OS     0  -0.737   3.3197   0.9362   0.0175
 5NS  C8    C  CR16   0  -0.348  -2.8778  -1.6374  -0.0287
 5NS  C7    C  CR6    0   0.260  -2.9370  -0.2602  -0.0319
 5NS  N15   N  NH2    0  -0.857  -4.1509   0.3967  -0.0641
 5NS  H1    H  HCR6   0   0.270   1.5746   2.5436  -0.0869
 5NS  H2    H  HCR6   0   0.260  -0.6013   3.6999  -0.1920
 5NS  H3    H  HCR6   0   0.251  -2.6731   2.4322  -0.1904
 5NS  H9    H  HCR6   0   0.254  -1.6309  -3.3809  -0.0370
 5NS  H10   H  HCR6   0   0.244   0.4668  -2.1658  -0.0293
 5NS  H8    H  HCR6   0   0.256  -3.7944  -2.2147  -0.0067
 5NS  HN15  H  HNH2   0   0.384  -4.2092   1.2500   0.4689
 5NS  HN1A  H  HNH2   0   0.382  -4.9439  -0.1940   0.1337

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
 5NS  C6   C1    aromatic  1.369  0.020  1.369
 5NS  C1   C2    aromatic  1.405  0.020  1.405
 5NS  C1   H1    single    0.930  0.020  1.080
 5NS  C2   C3    aromatic  1.366  0.020  1.366
 5NS  C2   H2    single    0.930  0.020  1.080
 5NS  C4   C3    aromatic  1.414  0.020  1.414
 5NS  C3   H3    single    0.930  0.020  1.080
 5NS  C5   C4    aromatic  1.426  0.020  1.426
 5NS  C4   C7    aromatic  1.433  0.020  1.433
 5NS  C6   C5    aromatic  1.428  0.020  1.428
 5NS  C10  C5    aromatic  1.416  0.020  1.416
 5NS  S11  C6    single    1.799  0.020  1.799
 5NS  C10  C9    aromatic  1.369  0.020  1.369
 5NS  C9   C8    aromatic  1.401  0.020  1.401
 5NS  C9   H9    single    0.930  0.020  1.080
 5NS  C10  H10   single    0.930  0.020  1.080
 5NS  O14  S11   deloc     1.474  0.020  1.474
 5NS  O13  S11   deloc     1.473  0.020  1.473
 5NS  O12  S11   deloc     1.474  0.020  1.474
 5NS  C8   C7    aromatic  1.379  0.020  1.379
 5NS  C8   H8    single    0.930  0.020  1.080
 5NS  C7   N15   single    1.381  0.020  1.381
 5NS  N15  HN15  single    0.890  0.020  1.040
 5NS  N15  HN1A  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
 5NS  H1    C1   C6    120.18  3.000
 5NS  H1    C1   C2    119.11  3.000
 5NS  C6    C1   C2    120.70  3.000
 5NS  H2    C2   C3    120.31  3.000
 5NS  H2    C2   C1    119.65  3.000
 5NS  C3    C2   C1    120.04  3.000
 5NS  H3    C3   C4    120.38  3.000
 5NS  H3    C3   C2    118.55  3.000
 5NS  C4    C3   C2    121.06  3.000
 5NS  C7    C4   C5    119.87  3.000
 5NS  C7    C4   C3    120.72  3.000
 5NS  C5    C4   C3    119.41  3.000
 5NS  C10   C5   C6    123.31  3.000
 5NS  C10   C5   C4    118.86  3.000
 5NS  C6    C5   C4    117.83  3.000
 5NS  S11   C6   C5    121.21  3.000
 5NS  S11   C6   C1    117.85  3.000
 5NS  C5    C6   C1    120.93  3.000
 5NS  H9    C9   C8    118.77  3.000
 5NS  H9    C9   C10   119.44  3.000
 5NS  C8    C9   C10   121.78  3.000
 5NS  H10   C10  C9    119.06  3.000
 5NS  H10   C10  C5    121.08  3.000
 5NS  C9    C10  C5    119.86  3.000
 5NS  O13   S11  O12   112.85  3.000
 5NS  O12   S11  O14   113.41  3.000
 5NS  O13   S11  O14   112.93  3.000
 5NS  O12   S11  C6    105.60  3.000
 5NS  O13   S11  C6    105.75  3.000
 5NS  O14   S11  C6    105.40  3.000
 5NS  H8    C8   C7    119.74  3.000
 5NS  H8    C8   C9    119.65  3.000
 5NS  C7    C8   C9    120.61  3.000
 5NS  N15   C7   C8    120.87  3.000
 5NS  N15   C7   C4    120.08  3.000
 5NS  C8    C7   C4    118.98  3.000
 5NS  HN1A  N15  HN15  110.29  3.000
 5NS  HN1A  N15  C7    114.09  3.000
 5NS  HN15  N15  C7    116.19  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
 5NS  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 5NS  CONST_02  C10   C5   C6   C1   180.00   0.0  0
 5NS  CONST_03  C4    C3   C2   C1     0.00   0.0  0
 5NS  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 5NS  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 5NS  CONST_06  C7    C4   C3   C2   180.00   0.0  0
 5NS  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 5NS  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 5NS  CONST_09  C10   C5   C4   C3   180.00   0.0  0
 5NS  CONST_10  C8    C7   C4   C3   180.00   0.0  0
 5NS  CONST_11  C9    C10  C5   C4     0.00   0.0  0
 5NS  CONST_12  C9    C8   C7   C4     0.00   0.0  0
 5NS  CONST_13  C8    C7   C4   C5     0.00   0.0  0
 5NS  CONST_14  C8    C9   C10  C5     0.00   0.0  0
 5NS  CONST_15  C7    C4   C5   C6   180.00   0.0  0
 5NS  CONST_16  C9    C10  C5   C6   180.00   0.0  0
 5NS  CONST_17  C7    C4   C5   C10    0.00   0.0  0
 5NS  CONST_18  C7    C8   C9   C10    0.00   0.0  0
 5NS  CONST_19  S11   C6   C1   C2   180.00   0.0  0
 5NS  CONST_20  N15   C7   C4   C3     0.00   0.0  0
 5NS  CONST_21  S11   C6   C5   C4   180.00   0.0  0
 5NS  CONST_22  N15   C7   C4   C5   180.00   0.0  0
 5NS  CONST_23  N15   C7   C8   C9   180.00   0.0  0
 5NS  CONST_24  S11   C6   C5   C10    0.00   0.0  0
 5NS  CONST_25  H3    C3   C2   C1   180.00   0.0  0
 5NS  CONST_26  H1    C1   C2   C3   180.00   0.0  0
 5NS  CONST_27  H2    C2   C3   C4   180.00   0.0  0
 5NS  CONST_28  H10   C10  C5   C4   180.00   0.0  0
 5NS  CONST_29  H8    C8   C7   C4   180.00   0.0  0
 5NS  CONST_30  H9    C9   C10  C5   180.00   0.0  0
 5NS  CONST_32  HN1A  N15  C7   C4   180.00   0.0  0
 5NS  Var_01    O14   S11  C6   C1   120.42  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
 5NS  plan-1  C1    0.020
 5NS  plan-1  C2    0.020
 5NS  plan-1  C3    0.020
 5NS  plan-1  C4    0.020
 5NS  plan-1  C5    0.020
 5NS  plan-1  C6    0.020
 5NS  plan-1  C9    0.020
 5NS  plan-1  C10   0.020
 5NS  plan-1  S11   0.020
 5NS  plan-1  C8    0.020
 5NS  plan-1  C7    0.020
 5NS  plan-1  N15   0.020
 5NS  plan-1  H1    0.020
 5NS  plan-1  H2    0.020
 5NS  plan-1  H3    0.020
 5NS  plan-1  H9    0.020
 5NS  plan-1  H10   0.020
 5NS  plan-1  H8    0.020
 5NS  plan-2  C7    0.020
 5NS  plan-2  N15   0.020
 5NS  plan-2  HN15  0.020
 5NS  plan-2  HN1A  0.020

