# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:42:18 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (4-butoxy-3-chloro-phenyl)methyl carbamimidothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(CSC(N)=N)cc1Cl
#
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
 G00  G00  '(4-butoxy-3-chloro-phenyl)methyl carbamimidothioate'  ligand  34  17  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G00
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
 G00  C1    C   CR6   0   0.456   1.4006  -0.0066  -0.3365
 G00  N1    N   N     0  -0.644  -5.7213  -0.2012  -0.9580
 G00  O1    O   O2    0  -0.458   2.7023   0.1703  -0.0912
 G00  S1    S   S2    0   0.009  -3.6164  -0.4886   0.6276
 G00  CL1   CL  CL    0  -0.113   1.2891   2.6312   0.2192
 G00  C2    C   CR16  0  -0.381   0.8092  -1.2146  -0.6960
 G00  N2    N   NH2   0  -0.805  -6.1189  -0.5742   1.3493
 G00  C3    C   CR16  0  -0.269  -0.5595  -1.2893  -0.9179
 G00  C4    C   CR6   0   0.063  -1.3721  -0.1710  -0.7996
 G00  C5    C   CR16  0  -0.231  -0.7843   1.0406  -0.4434
 G00  C6    C   CR6   0  -0.148   0.5752   1.1185  -0.2200
 G00  C7    C   CH2   0  -0.174   3.5798  -0.9466  -0.1755
 G00  C8    C   CH2   0  -0.450   4.9633  -0.4907   0.2342
 G00  C9    C   CH2   0  -0.430   5.9747  -1.6288   0.1606
 G00  C10   C   CH3   0  -0.662   7.3665  -1.1957   0.5984
 G00  C11   C   CH2   0  -0.612  -2.8536  -0.2564  -1.0080
 G00  C12   C   C     0   0.279  -5.3471  -0.4250   0.2348
 G00  HN1   H   H     0   0.333  -6.7354  -0.1996  -1.0314
 G00  H2    H   HCR6  0   0.292   1.4067  -2.1094  -0.8062
 G00  HN2   H   HNH2  0   0.397  -7.1003  -0.7529   1.2018
 G00  HN2A  H   HNH2  0   0.398  -5.7371  -1.0667   2.1411
 G00  H3    H   HCR6  0   0.265  -0.9923  -2.2427  -1.1941
 G00  H5    H   HCR6  0   0.277  -1.3931   1.9305  -0.3417
 G00  H7    H   HCH2  0   0.226   3.2340  -1.7498   0.4849
 G00  H7A   H   HCH2  0   0.226   3.5903  -1.3399  -1.1986
 G00  H8    H   HCH2  0   0.230   5.2861   0.3300  -0.4133
 G00  H8A   H   HCH2  0   0.229   4.9272  -0.0967   1.2541
 G00  H9    H   HCH2  0   0.220   5.6367  -2.4604   0.7861
 G00  H9A   H   HCH2  0   0.220   6.0163  -2.0150  -0.8620
 G00  H10   H   HCH3  0   0.219   7.7403  -0.3815  -0.0249
 G00  H10A  H   HCH3  0   0.219   7.3639  -0.8450   1.6318
 G00  H10B  H   HCH3  0   0.230   8.0780  -2.0185   0.5294
 G00  H11   H   HCH2  0   0.293  -3.1185  -1.0950  -1.6496
 G00  H11A  H   HCH2  0   0.294  -3.2530   0.6544  -1.4510

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
 G00  O1   C1    single    1.336  0.020  1.336
 G00  C6   C1    aromatic  1.400  0.020  1.400
 G00  C1   C2    aromatic  1.392  0.020  1.392
 G00  N1   C12   double    1.270  0.020  1.270
 G00  N1   HN1   single    0.890  0.020  1.040
 G00  C7   O1    single    1.423  0.020  1.423
 G00  C11  S1    single    1.820  0.020  1.820
 G00  S1   C12   single    1.776  0.020  1.776
 G00  CL1  C6    single    1.729  0.020  1.729
 G00  C2   C3    aromatic  1.389  0.020  1.389
 G00  C2   H2    single    0.930  0.020  1.080
 G00  C12  N2    single    1.364  0.020  1.364
 G00  N2   HN2   single    0.890  0.020  1.040
 G00  N2   HN2A  single    0.890  0.020  1.040
 G00  C4   C3    aromatic  1.387  0.020  1.387
 G00  C3   H3    single    0.930  0.020  1.080
 G00  C5   C4    aromatic  1.393  0.020  1.393
 G00  C4   C11   single    1.498  0.020  1.498
 G00  C6   C5    aromatic  1.380  0.020  1.380
 G00  C5   H5    single    0.930  0.020  1.080
 G00  C7   C8    single    1.513  0.020  1.513
 G00  C7   H7    single    0.970  0.020  1.090
 G00  C7   H7A   single    0.970  0.020  1.090
 G00  C8   C9    single    1.524  0.020  1.524
 G00  C8   H8    single    0.970  0.020  1.090
 G00  C8   H8A   single    0.970  0.020  1.090
 G00  C9   C10   single    1.522  0.020  1.522
 G00  C9   H9    single    0.970  0.020  1.090
 G00  C9   H9A   single    0.970  0.020  1.090
 G00  C10  H10   single    0.970  0.020  1.090
 G00  C10  H10A  single    0.970  0.020  1.090
 G00  C10  H10B  single    0.970  0.020  1.090
 G00  C11  H11   single    0.970  0.020  1.090
 G00  C11  H11A  single    0.970  0.020  1.090

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
 G00  C6    C1   C2    117.92  3.000
 G00  C2    C1   O1    125.17  3.000
 G00  C6    C1   O1    116.91  3.000
 G00  HN1   N1   C12   111.23  3.000
 G00  C7    O1   C1    119.08  3.000
 G00  C12   S1   C11   101.84  3.000
 G00  H2    C2   C3    118.93  3.000
 G00  H2    C2   C1    120.63  3.000
 G00  C3    C2   C1    120.44  3.000
 G00  HN2A  N2   HN2   113.40  3.000
 G00  HN2A  N2   C12   118.76  3.000
 G00  HN2   N2   C12   116.79  3.000
 G00  H3    C3   C4    119.82  3.000
 G00  H3    C3   C2    118.82  3.000
 G00  C4    C3   C2    121.36  3.000
 G00  C11   C4   C5    120.15  3.000
 G00  C11   C4   C3    121.42  3.000
 G00  C5    C4   C3    118.40  3.000
 G00  H5    C5   C6    119.49  3.000
 G00  H5    C5   C4    120.10  3.000
 G00  C6    C5   C4    120.41  3.000
 G00  C5    C6   CL1   119.81  3.000
 G00  C5    C6   C1    121.46  3.000
 G00  CL1   C6   C1    118.73  3.000
 G00  H7A   C7   H7    107.61  3.000
 G00  H7A   C7   C8    110.62  3.000
 G00  H7    C7   C8    110.25  3.000
 G00  H7A   C7   O1    110.05  3.000
 G00  H7    C7   O1    110.18  3.000
 G00  C8    C7   O1    108.14  3.000
 G00  H8A   C8   H8    106.94  3.000
 G00  H8A   C8   C9    109.62  3.000
 G00  H8    C8   C9    109.62  3.000
 G00  H8A   C8   C7    109.32  3.000
 G00  H8    C8   C7    109.60  3.000
 G00  C9    C8   C7    111.63  3.000
 G00  H9A   C9   H9    106.13  3.000
 G00  H9A   C9   C10   109.55  3.000
 G00  H9    C9   C10   109.53  3.000
 G00  H9A   C9   C8    109.51  3.000
 G00  H9    C9   C8    109.57  3.000
 G00  C10   C9   C8    112.36  3.000
 G00  H10B  C10  H10A  107.71  3.000
 G00  H10B  C10  H10   107.67  3.000
 G00  H10A  C10  H10   107.57  3.000
 G00  H10B  C10  C9    111.34  3.000
 G00  H10A  C10  C9    111.20  3.000
 G00  H10   C10  C9    111.18  3.000
 G00  H11A  C11  H11   108.38  3.000
 G00  H11A  C11  C4    111.81  3.000
 G00  H11   C11  C4    111.50  3.000
 G00  H11A  C11  S1    108.58  3.000
 G00  H11   C11  S1    109.24  3.000
 G00  C4    C11  S1    107.26  3.000
 G00  N2    C12  S1    111.52  3.000
 G00  N2    C12  N1    128.32  3.000
 G00  S1    C12  N1    120.08  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
 G00  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 G00  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 G00  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 G00  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 G00  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 G00  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 G00  CONST_07  C5   C6   C1   O1    180.00   0.0  0
 G00  CONST_08  C3   C2   C1   O1    180.00   0.0  0
 G00  CONST_09  C2   C1   C6   CL1   180.00   0.0  0
 G00  CONST_10  C4   C5   C6   CL1   180.00   0.0  0
 G00  CONST_11  C11  C4   C3   C2    180.00   0.0  0
 G00  CONST_12  C11  C4   C5   C6    180.00   0.0  0
 G00  CONST_13  H5   C5   C6   C1    180.00   0.0  0
 G00  CONST_14  H3   C3   C2   C1    180.00   0.0  0
 G00  CONST_15  H2   C2   C3   C4    180.00   0.0  0
 G00  CONST_18  HN1  N1   C12  S1    180.00   0.0  0
 G00  Var_01    C3   C4   C11  S1     94.55  30.0  2
 G00  Var_02    C8   C7   O1   C1   -176.33  30.0  1
 G00  Var_03    C9   C8   C7   O1   -179.50  30.0  3
 G00  Var_04    C10  C9   C8   C7   -178.76  30.0  3
 G00  Var_05    H10  C10  C9   C8    -59.35  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
 G00  plan-1  C1    0.020
 G00  plan-1  O1    0.020
 G00  plan-1  CL1   0.020
 G00  plan-1  C2    0.020
 G00  plan-1  C3    0.020
 G00  plan-1  C4    0.020
 G00  plan-1  C5    0.020
 G00  plan-1  C6    0.020
 G00  plan-1  C11   0.020
 G00  plan-1  H2    0.020
 G00  plan-1  H3    0.020
 G00  plan-1  H5    0.020
 G00  plan-2  N1    0.020
 G00  plan-2  S1    0.020
 G00  plan-2  N2    0.020
 G00  plan-2  C12   0.020
 G00  plan-2  HN1   0.020
 G00  plan-2  HN2   0.020
 G00  plan-2  HN2A  0.020

