# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:12:57 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-chlorobenzyl carbamimidothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)SCc1ccccc1Cl
#
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
 F06  F06  '2-chlorobenzyl carbamimidothioate'  ligand  21  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F06
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
 F06  C1    C   CR6   0  -0.096   1.6663  -0.5766   0.0148
 F06  CL2   CL  CL    0  -0.124   0.9425  -2.1525   0.0169
 F06  C3    C   CR16  0  -0.195   2.9834  -0.4586  -0.4028
 F06  C4    C   CR16  0  -0.274   3.5828   0.7918  -0.4225
 F06  C5    C   CR16  0  -0.230   2.8656   1.9107  -0.0235
 F06  C6    C   CR16  0  -0.301   1.5517   1.7727   0.3955
 F06  C7    C   CR6   0   0.179   0.9254   0.5288   0.4296
 F06  C8    C   CH2   0  -0.612  -0.5000   0.4206   0.8749
 F06  S9    S   S2    0   0.015  -1.5399   0.3955  -0.6164
 F06  C10   C   C     0   0.280  -3.1387   0.0502   0.0759
 F06  N11   N   NH2   0  -0.805  -4.1025   0.0164  -0.8889
 F06  N12   N   N     0  -0.643  -3.2582  -0.1827   1.3181
 F06  H3    H   HCR6  0   0.281   3.5355  -1.3364  -0.7104
 F06  H4    H   HCR6  0   0.270   4.6100   0.8862  -0.7486
 F06  H5    H   HCR6  0   0.265   3.3268   2.8889  -0.0395
 F06  H6    H   HCR6  0   0.267   0.9927   2.6461   0.7080
 F06  H8    H   HCH2  0   0.295  -0.6894  -0.4849   1.4480
 F06  H8A   H   HCH2  0   0.299  -0.7762   1.2757   1.4891
 F06  HN11  H   HNH2  0   0.398  -3.9538   0.5392  -1.7376
 F06  HN1A  H   HNH2  0   0.397  -5.0596   0.0336  -0.5719
 F06  HN12  H   H     0   0.335  -4.2267  -0.3596   1.5705

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
 F06  C7   C1    aromatic  1.394  0.020  1.394
 F06  C3   C1    aromatic  1.387  0.020  1.387
 F06  C1   CL2   single    1.734  0.020  1.734
 F06  C4   C3    aromatic  1.387  0.020  1.387
 F06  C3   H3    single    0.930  0.020  1.080
 F06  C5   C4    aromatic  1.388  0.020  1.388
 F06  C4   H4    single    0.930  0.020  1.080
 F06  C5   C6    aromatic  1.386  0.020  1.386
 F06  C5   H5    single    0.930  0.020  1.080
 F06  C6   C7    aromatic  1.393  0.020  1.393
 F06  C6   H6    single    0.930  0.020  1.080
 F06  C7   C8    single    1.497  0.020  1.497
 F06  C8   S9    single    1.818  0.020  1.818
 F06  C8   H8    single    0.970  0.020  1.090
 F06  C8   H8A   single    0.970  0.020  1.090
 F06  S9   C10   single    1.776  0.020  1.776
 F06  N12  C10   double    1.269  0.020  1.269
 F06  C10  N11   single    1.364  0.020  1.364
 F06  N11  HN11  single    0.890  0.020  1.040
 F06  N11  HN1A  single    0.890  0.020  1.040
 F06  N12  HN12  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
 F06  C7    C1   C3    121.80  3.000
 F06  C3    C1   CL2   118.30  3.000
 F06  C7    C1   CL2   119.90  3.000
 F06  H3    C3   C4    120.47  3.000
 F06  H3    C3   C1    120.09  3.000
 F06  C4    C3   C1    119.44  3.000
 F06  H4    C4   C5    120.47  3.000
 F06  H4    C4   C3    119.56  3.000
 F06  C5    C4   C3    119.97  3.000
 F06  H5    C5   C6    119.92  3.000
 F06  H5    C5   C4    120.30  3.000
 F06  C6    C5   C4    119.78  3.000
 F06  H6    C6   C7    118.75  3.000
 F06  H6    C6   C5    119.75  3.000
 F06  C7    C6   C5    121.50  3.000
 F06  C8    C7   C6    119.99  3.000
 F06  C8    C7   C1    122.49  3.000
 F06  C6    C7   C1    117.51  3.000
 F06  H8A   C8   H8    108.20  3.000
 F06  H8A   C8   S9    109.18  3.000
 F06  H8    C8   S9    108.72  3.000
 F06  H8A   C8   C7    110.64  3.000
 F06  H8    C8   C7    112.49  3.000
 F06  S9    C8   C7    107.55  3.000
 F06  C10   S9   C8    101.41  3.000
 F06  N12   C10  N11   128.39  3.000
 F06  N11   C10  S9    111.42  3.000
 F06  N12   C10  S9    120.12  3.000
 F06  HN1A  N11  HN11  113.32  3.000
 F06  HN1A  N11  C10   116.61  3.000
 F06  HN11  N11  C10   118.59  3.000
 F06  HN12  N12  C10   111.39  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
 F06  CONST_01  C5    C6   C7   C1     0.00   0.0  0
 F06  CONST_02  C5    C4   C3   C1     0.00   0.0  0
 F06  CONST_03  C6    C7   C1   C3     0.00   0.0  0
 F06  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 F06  CONST_05  C7    C1   C3   C4     0.00   0.0  0
 F06  CONST_06  C7    C6   C5   C4     0.00   0.0  0
 F06  CONST_07  C6    C7   C1   CL2  180.00   0.0  0
 F06  CONST_08  C4    C3   C1   CL2  180.00   0.0  0
 F06  CONST_09  C8    C7   C1   C3   180.00   0.0  0
 F06  CONST_10  C8    C7   C6   C5   180.00   0.0  0
 F06  CONST_11  H6    C6   C7   C1   180.00   0.0  0
 F06  CONST_12  H4    C4   C3   C1   180.00   0.0  0
 F06  CONST_13  H5    C5   C4   C3   180.00   0.0  0
 F06  CONST_14  H3    C3   C4   C5   180.00   0.0  0
 F06  CONST_15  HN12  N12  C10  S9   180.00   0.0  0
 F06  CONST_17  HN1A  N11  C10  S9   180.00   0.0  0
 F06  Var_01    S9    C8   C7   C1   -81.92  30.0  2
 F06  Var_02    N12   C10  S9   C8    -4.35  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
 F06  plan-1  C1    0.020
 F06  plan-1  CL2   0.020
 F06  plan-1  C3    0.020
 F06  plan-1  C4    0.020
 F06  plan-1  C5    0.020
 F06  plan-1  C6    0.020
 F06  plan-1  C7    0.020
 F06  plan-1  C8    0.020
 F06  plan-1  H3    0.020
 F06  plan-1  H4    0.020
 F06  plan-1  H5    0.020
 F06  plan-1  H6    0.020
 F06  plan-2  S9    0.020
 F06  plan-2  C10   0.020
 F06  plan-2  N11   0.020
 F06  plan-2  N12   0.020
 F06  plan-2  HN11  0.020
 F06  plan-2  HN1A  0.020
 F06  plan-2  HN12  0.020

