# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:37:00 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-chlorobenzyl carbamimidothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)SCc1ccc(Cl)cc1
#
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
 F90  F90  '4-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_F90
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
 F90  C1    C   CR6   0   0.104  -0.1634  -0.0595   0.6140
 F90  C2    C   CH2   0  -0.612   1.2927  -0.0797   0.9710
 F90  S3    S   S2    0   0.010   2.2236   0.0838  -0.5826
 F90  C4    C   C     0   0.281   3.9018   0.0390  -0.0017
 F90  N5    N   N     0  -0.644   4.1416  -0.0389   1.2428
 F90  N6    N   NH2   0  -0.806   4.7896   0.1589  -1.0293
 F90  C7    C   CR16  0  -0.286  -0.8324   1.1490   0.4419
 F90  C8    C   CR16  0  -0.196  -2.1720   1.1793   0.0859
 F90  C9    C   CR6   0  -0.051  -2.8456  -0.0180  -0.1016
 F90  CL10  CL  CL    0  -0.129  -4.5215   0.0080  -0.5442
 F90  C11   C   CR16  0  -0.196  -2.2030  -1.2351   0.0604
 F90  C12   C   CR16  0  -0.291  -0.8617  -1.2459   0.4141
 F90  H2    H   HCH2  0   0.295   1.5570   0.7460   1.6295
 F90  H2A   H   HCH2  0   0.294   1.5749  -1.0121   1.4567
 F90  HN5   H   H     0   0.334   5.1416  -0.0615   1.4250
 F90  HN6   H   HNH2  0   0.398   4.4990  -0.1015  -1.9581
 F90  HN6A  H   HNH2  0   0.397   5.7517  -0.0672  -0.8299
 F90  H7    H   HCR6  0   0.268  -0.3058   2.0837   0.5912
 F90  H8    H   HCR6  0   0.281  -2.6814   2.1246  -0.0443
 F90  H11   H   HCR6  0   0.281  -2.7363  -2.1641  -0.0878
 F90  H12   H   HCR6  0   0.267  -0.3583  -2.1962   0.5426

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
 F90  C7   C1    aromatic  1.392  0.020  1.392
 F90  C2   C1    single    1.499  0.020  1.499
 F90  C1   C12   aromatic  1.391  0.020  1.391
 F90  C2   S3    single    1.819  0.020  1.819
 F90  C2   H2    single    0.970  0.020  1.090
 F90  C2   H2A   single    0.970  0.020  1.090
 F90  C4   S3    single    1.776  0.020  1.776
 F90  N5   C4    double    1.270  0.020  1.270
 F90  C4   N6    single    1.363  0.020  1.363
 F90  N5   HN5   single    0.890  0.020  1.040
 F90  N6   HN6   single    0.890  0.020  1.040
 F90  N6   HN6A  single    0.890  0.020  1.040
 F90  C7   C8    aromatic  1.386  0.020  1.386
 F90  C7   H7    single    0.930  0.020  1.080
 F90  C8   C9    aromatic  1.386  0.020  1.386
 F90  C8   H8    single    0.930  0.020  1.080
 F90  C9   CL10  single    1.734  0.020  1.734
 F90  C9   C11   aromatic  1.386  0.020  1.386
 F90  C12  C11   aromatic  1.387  0.020  1.387
 F90  C11  H11   single    0.930  0.020  1.080
 F90  C12  H12   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
 F90  C12   C1   C7    118.78  3.000
 F90  C12   C1   C2    120.68  3.000
 F90  C7    C1   C2    120.52  3.000
 F90  H2A   C2   H2    108.47  3.000
 F90  H2A   C2   S3    109.00  3.000
 F90  H2    C2   S3    108.92  3.000
 F90  H2A   C2   C1    111.69  3.000
 F90  H2    C2   C1    111.69  3.000
 F90  S3    C2   C1    107.01  3.000
 F90  C4    S3   C2    101.65  3.000
 F90  N6    C4   N5    128.40  3.000
 F90  N6    C4   S3    111.50  3.000
 F90  N5    C4   S3    120.03  3.000
 F90  HN5   N5   C4    111.27  3.000
 F90  HN6A  N6   HN6   113.55  3.000
 F90  HN6A  N6   C4    116.92  3.000
 F90  HN6   N6   C4    118.97  3.000
 F90  H7    C7   C8    119.10  3.000
 F90  H7    C7   C1    119.90  3.000
 F90  C8    C7   C1    121.00  3.000
 F90  H8    C8   C9    120.64  3.000
 F90  H8    C8   C7    120.33  3.000
 F90  C9    C8   C7    119.03  3.000
 F90  C11   C9   CL10  119.42  3.000
 F90  C11   C9   C8    121.15  3.000
 F90  CL10  C9   C8    119.42  3.000
 F90  H11   C11  C12   120.34  3.000
 F90  H11   C11  C9    120.65  3.000
 F90  C12   C11  C9    119.01  3.000
 F90  H12   C12  C11   119.12  3.000
 F90  H12   C12  C1    119.86  3.000
 F90  C11   C12  C1    121.02  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
 F90  CONST_01  C9    C8   C7   C1      0.00   0.0  0
 F90  CONST_02  C9    C11  C12  C1      0.00   0.0  0
 F90  CONST_03  C11   C12  C1   C7      0.00   0.0  0
 F90  CONST_04  C11   C9   C8   C7      0.00   0.0  0
 F90  CONST_05  C12   C1   C7   C8      0.00   0.0  0
 F90  CONST_06  C12   C11  C9   C8      0.00   0.0  0
 F90  CONST_07  C8    C7   C1   C2    180.00   0.0  0
 F90  CONST_08  C11   C12  C1   C2    180.00   0.0  0
 F90  CONST_09  CL10  C9   C8   C7    180.00   0.0  0
 F90  CONST_10  C12   C11  C9   CL10  180.00   0.0  0
 F90  CONST_11  H8    C8   C7   C1    180.00   0.0  0
 F90  CONST_12  H11   C11  C12  C1    180.00   0.0  0
 F90  CONST_13  H12   C12  C1   C7    180.00   0.0  0
 F90  CONST_14  H7    C7   C8   C9    180.00   0.0  0
 F90  CONST_15  HN5   N5   C4   S3    180.00   0.0  0
 F90  CONST_17  HN6A  N6   C4   S3    180.00   0.0  0
 F90  Var_01    C7    C1   C2   S3    -83.99  30.0  2
 F90  Var_02    N5    C4   S3   C2     -2.34  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
 F90  plan-1  C1    0.020
 F90  plan-1  C2    0.020
 F90  plan-1  C7    0.020
 F90  plan-1  C8    0.020
 F90  plan-1  C9    0.020
 F90  plan-1  CL10  0.020
 F90  plan-1  C11   0.020
 F90  plan-1  C12   0.020
 F90  plan-1  H7    0.020
 F90  plan-1  H8    0.020
 F90  plan-1  H11   0.020
 F90  plan-1  H12   0.020
 F90  plan-2  S3    0.020
 F90  plan-2  C4    0.020
 F90  plan-2  N5    0.020
 F90  plan-2  N6    0.020
 F90  plan-2  HN5   0.020
 F90  plan-2  HN6   0.020
 F90  plan-2  HN6A  0.020

