# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:20:23 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-(aminomethyl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)[S](N)(=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
 6LH  6LH  4-(aminomethyl)benzene-1-sulfonamide  ligand  22  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6LH
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
 6LH  S1   S  S     0   1.363   2.2556  -0.1754   0.1121
 6LH  N1   N  NH2   0  -0.798  -4.4780  -0.7155  -0.4439
 6LH  C11  C  CR6   0   0.088  -2.2796   0.2180   0.1562
 6LH  N2   N  NC2   0  -0.880   2.7624   0.1609  -1.4164
 6LH  O5   O  OS    0  -0.660   2.5879  -1.5700   0.3527
 6LH  C12  C  CR16  0  -0.286  -1.6764  -0.9970  -0.1534
 6LH  O6   O  OS    0  -0.660   2.8130   0.8621   0.9640
 6LH  C13  C  CR16  0  -0.215  -0.2956  -1.1243  -0.1612
 6LH  C14  C  CR6   0  -0.224   0.4918  -0.0236   0.1447
 6LH  C15  C  CR16  0  -0.221  -0.0878   1.2007   0.4568
 6LH  C16  C  CR16  0  -0.283  -1.4667   1.3113   0.4547
 6LH  H1   H  HNH2  0   0.360  -5.4669  -0.6397  -0.2473
 6LH  H2   H  HNH2  0   0.348  -4.3851  -0.6352  -1.4487
 6LH  H4   H  HCH2  0   0.224  -4.0303   1.3679  -0.1952
 6LH  H5   H  HCH2  0   0.254  -4.0780   0.3960   1.2543
 6LH  H6   H  HNC2  0   0.416   2.5931   1.1195  -1.7000
 6LH  H7   H  HNC2  0   0.416   2.4181  -0.4916  -2.1119
 6LH  H8   H  HCR6  0   0.264  -2.2914  -1.8548  -0.3877
 6LH  H9   H  HCR6  0   0.279   0.1511  -2.0802  -0.4003
 6LH  H10  H  HCR6  0   0.281   0.5200   2.0614   0.7012
 6LH  H11  H  HCR6  0   0.262  -1.9186   2.2662   0.6957
 6LH  C10  C  CH2   0  -0.327  -3.7779   0.3754   0.2024

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
 6LH  N2   S1   single    1.645  0.020  1.645
 6LH  O5   S1   double    1.454  0.020  1.454
 6LH  S1   C14  single    1.771  0.020  1.771
 6LH  S1   O6   double    1.454  0.020  1.454
 6LH  N1   C10  single    1.448  0.020  1.448
 6LH  C13  C14  aromatic  1.387  0.020  1.387
 6LH  C13  C12  aromatic  1.387  0.020  1.387
 6LH  C14  C15  aromatic  1.390  0.020  1.390
 6LH  C12  C11  aromatic  1.391  0.020  1.391
 6LH  C15  C16  aromatic  1.383  0.020  1.383
 6LH  C11  C16  aromatic  1.395  0.020  1.395
 6LH  C11  C10  single    1.507  0.020  1.507
 6LH  N1   H1   single    0.890  0.020  1.040
 6LH  N1   H2   single    0.890  0.020  1.040
 6LH  C10  H4   single    0.970  0.020  1.090
 6LH  C10  H5   single    0.970  0.020  1.090
 6LH  N2   H6   single    0.890  0.020  1.040
 6LH  N2   H7   single    0.890  0.020  1.040
 6LH  C12  H8   single    0.930  0.020  1.080
 6LH  C13  H9   single    0.930  0.020  1.080
 6LH  C15  H10  single    0.930  0.020  1.080
 6LH  C16  H11  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
 6LH  C14  S1   O6   108.06  3.000
 6LH  O6   S1   O5   120.01  3.000
 6LH  C14  S1   O5   107.88  3.000
 6LH  O6   S1   N2   106.29  3.000
 6LH  C14  S1   N2   107.85  3.000
 6LH  O5   S1   N2   106.23  3.000
 6LH  H2   N1   H1   106.07  3.000
 6LH  H2   N1   C10  109.80  3.000
 6LH  H1   N1   C10  109.24  3.000
 6LH  C16  C11  C12  118.65  3.000
 6LH  C16  C11  C10  119.40  3.000
 6LH  C12  C11  C10  121.94  3.000
 6LH  H7   N2   H6   111.09  3.000
 6LH  H7   N2   S1   113.65  3.000
 6LH  H6   N2   S1   113.69  3.000
 6LH  H8   C12  C13  119.49  3.000
 6LH  H8   C12  C11  119.64  3.000
 6LH  C13  C12  C11  120.87  3.000
 6LH  H9   C13  C14  121.02  3.000
 6LH  H9   C13  C12  119.57  3.000
 6LH  C14  C13  C12  119.40  3.000
 6LH  C15  C14  C13  120.77  3.000
 6LH  C15  C14  S1   119.67  3.000
 6LH  C13  C14  S1   119.55  3.000
 6LH  H10  C15  C16  119.79  3.000
 6LH  H10  C15  C14  121.15  3.000
 6LH  C16  C15  C14  119.06  3.000
 6LH  H11  C16  C15  119.07  3.000
 6LH  H11  C16  C11  119.69  3.000
 6LH  C15  C16  C11  121.24  3.000
 6LH  H5   C10  H4   105.54  3.000
 6LH  H5   C10  C11  107.70  3.000
 6LH  H4   C10  C11  108.16  3.000
 6LH  H5   C10  N1   108.09  3.000
 6LH  H4   C10  N1   114.08  3.000
 6LH  C11  C10  N1   112.84  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
 6LH  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 6LH  CONST_02  C14  C15  C16  C11    0.00   0.0  0
 6LH  CONST_03  C15  C14  C13  C12    0.00   0.0  0
 6LH  CONST_04  C15  C16  C11  C12    0.00   0.0  0
 6LH  CONST_05  C16  C15  C14  C13    0.00   0.0  0
 6LH  CONST_06  C16  C11  C12  C13    0.00   0.0  0
 6LH  CONST_07  C12  C13  C14  S1   180.00   0.0  0
 6LH  CONST_08  C16  C15  C14  S1   180.00   0.0  0
 6LH  CONST_09  C13  C12  C11  C10  180.00   0.0  0
 6LH  CONST_10  C15  C16  C11  C10  180.00   0.0  0
 6LH  CONST_11  H9   C13  C12  C11  180.00   0.0  0
 6LH  CONST_12  H10  C15  C16  C11  180.00   0.0  0
 6LH  CONST_13  H11  C16  C11  C12  180.00   0.0  0
 6LH  CONST_14  H8   C12  C13  C14  180.00   0.0  0
 6LH  Var_01    C12  C11  C10  N1   -15.74  30.0  2
 6LH  Var_02    C13  C14  S1   N2    88.69  30.0  2
 6LH  Var_03    H1   N1   C10  C11  170.47  30.0  3
 6LH  Var_04    H6   N2   S1   C14   65.22  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
 6LH  plan-1  S1   0.020
 6LH  plan-1  C11  0.020
 6LH  plan-1  C12  0.020
 6LH  plan-1  C13  0.020
 6LH  plan-1  C14  0.020
 6LH  plan-1  C15  0.020
 6LH  plan-1  C16  0.020
 6LH  plan-1  H8   0.020
 6LH  plan-1  H9   0.020
 6LH  plan-1  H10  0.020
 6LH  plan-1  H11  0.020
 6LH  plan-1  C10  0.020

