# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:40:12 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: naphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc2ccccc2c1
#
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
 MUE  MUE  naphthalene-2-sulfonamide  ligand  23  14  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MUE
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
 MUE  C1   C  CR16  0  -0.243  16.0646  8.3445  13.1719
 MUE  C2   C  CR16  0  -0.255  14.6906  8.1374  13.4123
 MUE  C5   C  CR16  0  -0.298  14.7998  4.9610  15.3282
 MUE  C6   C  CR6   0  -0.217  15.7377  4.0798  15.7863
 MUE  C7   C  CR16  0  -0.220  17.1180  4.2699  15.5538
 MUE  C8   C  CR16  0  -0.304  17.5269  5.3637  14.8497
 MUE  C4   C  CR66  0   0.132  15.2088  6.1000  14.5982
 MUE  C3   C  CR16  0  -0.304  14.2707  7.0383  14.1105
 MUE  O13  O  OS    0  -0.645  13.7974  2.7932  16.9791
 MUE  S11  S  S     0   1.361  15.2284  2.6803  16.7360
 MUE  O12  O  OS    0  -0.660  16.1165  2.5189  17.8766
 MUE  N14  N  NC2   0  -0.862  15.6043  1.4446  15.7009
 MUE  C9   C  CR66  0   0.132  16.5911  6.3064  14.3565
 MUE  C10  C  CR16  0  -0.293  16.9931  7.4503  13.6324
 MUE  H1   H  HCR6  0   0.268  16.3835  9.2192  12.6207
 MUE  H2   H  HCR6  0   0.267  13.9692  8.8540  13.0427
 MUE  H3   H  HCR6  0   0.285  13.7450  4.8066  15.5160
 MUE  H4   H  HCR6  0   0.284  17.8424  3.5575  15.9249
 MUE  H5   H  HCR6  0   0.269  18.5818  5.5224  14.6641
 MUE  H6   H  HCR6  0   0.270  13.2165  6.8756  14.2983
 MUE  H7   H  HNC2  0   0.404  15.6769  0.5639  16.1988
 MUE  H8   H  HNC2  0   0.391  14.9424  1.3547  14.9388
 MUE  H9   H  HCR6  0   0.239  18.0472  7.6128  13.4463

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
 MUE  C1   C2   aromatic  1.410  0.020  1.410
 MUE  C1   C10  aromatic  1.369  0.020  1.369
 MUE  C2   C3   aromatic  1.368  0.020  1.368
 MUE  C10  C9   aromatic  1.412  0.020  1.412
 MUE  C3   C4   aromatic  1.414  0.020  1.414
 MUE  C9   C4   aromatic  1.418  0.020  1.418
 MUE  C9   C8   aromatic  1.417  0.020  1.417
 MUE  C4   C5   aromatic  1.413  0.020  1.413
 MUE  C8   C7   aromatic  1.364  0.020  1.364
 MUE  C5   C6   aromatic  1.366  0.020  1.366
 MUE  C7   C6   aromatic  1.413  0.020  1.413
 MUE  C6   S11  single    1.766  0.020  1.766
 MUE  N14  S11  single    1.655  0.020  1.655
 MUE  O13  S11  double    1.456  0.020  1.456
 MUE  S11  O12  double    1.455  0.020  1.455
 MUE  C1   H1   single    0.930  0.020  1.080
 MUE  C2   H2   single    0.930  0.020  1.080
 MUE  C5   H3   single    0.930  0.020  1.080
 MUE  C7   H4   single    0.930  0.020  1.080
 MUE  C8   H5   single    0.930  0.020  1.080
 MUE  C3   H6   single    0.930  0.020  1.080
 MUE  N14  H7   single    0.890  0.020  1.040
 MUE  N14  H8   single    0.890  0.020  1.040
 MUE  C10  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
 MUE  H1   C1   C10  119.97  3.000
 MUE  H1   C1   C2   119.52  3.000
 MUE  C10  C1   C2   120.51  3.000
 MUE  H2   C2   C3   120.12  3.000
 MUE  H2   C2   C1   119.62  3.000
 MUE  C3   C2   C1   120.26  3.000
 MUE  H3   C5   C4   119.12  3.000
 MUE  H3   C5   C6   121.25  3.000
 MUE  C4   C5   C6   119.63  3.000
 MUE  S11  C6   C7   118.48  3.000
 MUE  S11  C6   C5   119.57  3.000
 MUE  C7   C6   C5   121.93  3.000
 MUE  H4   C7   C8   120.31  3.000
 MUE  H4   C7   C6   120.62  3.000
 MUE  C8   C7   C6   119.07  3.000
 MUE  H5   C8   C9   119.10  3.000
 MUE  H5   C8   C7   119.88  3.000
 MUE  C9   C8   C7   121.02  3.000
 MUE  C9   C4   C3   119.43  3.000
 MUE  C9   C4   C5   119.17  3.000
 MUE  C3   C4   C5   121.40  3.000
 MUE  H6   C3   C4   119.11  3.000
 MUE  H6   C3   C2   120.52  3.000
 MUE  C4   C3   C2   120.37  3.000
 MUE  N14  S11  O12  105.60  3.000
 MUE  O12  S11  O13  118.54  3.000
 MUE  N14  S11  O13  112.68  3.000
 MUE  O12  S11  C6   109.48  3.000
 MUE  O13  S11  C6   108.16  3.000
 MUE  N14  S11  C6   100.94  3.000
 MUE  H8   N14  H7   109.81  3.000
 MUE  H8   N14  S11  112.84  3.000
 MUE  H7   N14  S11  110.94  3.000
 MUE  C10  C9   C4   118.86  3.000
 MUE  C4   C9   C8   119.18  3.000
 MUE  C10  C9   C8   121.96  3.000
 MUE  H9   C10  C9   119.14  3.000
 MUE  H9   C10  C1   120.29  3.000
 MUE  C9   C10  C1   120.57  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
 MUE  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 MUE  CONST_02  C4   C9   C10  C1    0.00   0.0  0
 MUE  CONST_03  C8   C9   C10  C1  180.00   0.0  0
 MUE  CONST_04  C9   C10  C1   C2    0.00   0.0  0
 MUE  CONST_05  C9   C4   C3   C2    0.00   0.0  0
 MUE  CONST_06  C5   C4   C3   C2  180.00   0.0  0
 MUE  CONST_07  C10  C9   C4   C5  180.00   0.0  0
 MUE  CONST_08  C8   C9   C4   C5    0.00   0.0  0
 MUE  CONST_09  C8   C7   C6   C5    0.00   0.0  0
 MUE  CONST_10  C3   C4   C5   C6  180.00   0.0  0
 MUE  CONST_11  C9   C4   C5   C6    0.00   0.0  0
 MUE  CONST_12  C9   C8   C7   C6    0.00   0.0  0
 MUE  CONST_13  C10  C9   C8   C7  180.00   0.0  0
 MUE  CONST_14  C4   C9   C8   C7    0.00   0.0  0
 MUE  CONST_15  C4   C5   C6   C7    0.00   0.0  0
 MUE  CONST_16  C3   C4   C9   C8  180.00   0.0  0
 MUE  CONST_17  C10  C1   C2   C3    0.00   0.0  0
 MUE  CONST_18  C10  C9   C4   C3    0.00   0.0  0
 MUE  CONST_19  S11  C6   C7   C8  180.00   0.0  0
 MUE  CONST_20  S11  C6   C5   C4  180.00   0.0  0
 MUE  CONST_21  H6   C3   C2   C1  180.00   0.0  0
 MUE  CONST_22  H9   C10  C1   C2  180.00   0.0  0
 MUE  CONST_23  H4   C7   C6   C5  180.00   0.0  0
 MUE  CONST_24  H5   C8   C7   C6  180.00   0.0  0
 MUE  CONST_25  H3   C5   C6   C7  180.00   0.0  0
 MUE  CONST_26  H2   C2   C3   C4  180.00   0.0  0
 MUE  CONST_27  H1   C1   C2   C3  180.00   0.0  0
 MUE  Var_01    N14  S11  C6   C5  113.04  30.0  2
 MUE  Var_02    H7   N14  S11  C6  160.33  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
 MUE  plan-1  C1   0.020
 MUE  plan-1  C2   0.020
 MUE  plan-1  C5   0.020
 MUE  plan-1  C6   0.020
 MUE  plan-1  C7   0.020
 MUE  plan-1  C8   0.020
 MUE  plan-1  C4   0.020
 MUE  plan-1  C3   0.020
 MUE  plan-1  S11  0.020
 MUE  plan-1  C9   0.020
 MUE  plan-1  C10  0.020
 MUE  plan-1  H1   0.020
 MUE  plan-1  H2   0.020
 MUE  plan-1  H3   0.020
 MUE  plan-1  H4   0.020
 MUE  plan-1  H5   0.020
 MUE  plan-1  H6   0.020
 MUE  plan-1  H9   0.020

