# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:02:20 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(nn1c2cc(Cl)cc(Cl)c2)C(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
 GVC  GVC  '1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid'  ligand  23  17  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GVC
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
 GVC  O5    O   O      0  -0.592  -2.1660  -0.8000  -3.5332
 GVC  C1    C   C      0   0.359  -2.4249   0.2293  -2.8880
 GVC  C35   C   CR5    0   0.146  -1.5930   0.4533  -1.6409
 GVC  N10   N   N      0  -0.262  -0.6354  -0.3653  -1.2802
 GVC  N9    N   N      0  -0.465  -1.7564   1.5022  -0.7950
 GVC  C34   C   CR5    0   0.430  -0.8495   1.3187   0.1314
 GVC  C36   C   CH3    0  -0.770  -0.6348   2.1760   1.3235
 GVC  N8    N   NR5    0  -0.428  -0.1555   0.1916  -0.1595
 GVC  C30   C   CR6    0   0.349   0.8806  -0.4377   0.5552
 GVC  C31   C   CR16   0  -0.233   1.9171   0.3165   1.0855
 GVC  C32   C   CR6    0  -0.042   2.9137  -0.3359   1.7934
 GVC  C33   C   CR16   0  -0.175   2.9153  -1.7105   1.9592
 GVC  CL5   CL  CL     0  -0.099   4.2059   0.5907   2.4655
 GVC  C29   C   CR16   0  -0.233   0.8487  -1.8191   0.6991
 GVC  C28   C   CR6    0  -0.040   1.8738  -2.4325   1.3961
 GVC  CL1   CL  CL     0  -0.099   1.8493  -4.1485   1.5860
 GVC  OXT   O   OC    -1  -0.586  -3.2755   1.1001  -3.1292
 GVC  H361  H   HCH3   0   0.272   0.2087   2.8537   1.1884
 GVC  H362  H   HCH3   0   0.282  -1.5231   2.7822   1.4844
 GVC  H363  H   HCH3   0   0.270  -0.4503   1.5874   2.2215
 GVC  H31   H   HCR6   0   0.305   1.9672   1.3852   0.9346
 GVC  H29   H   HCR6   0   0.303   0.0378  -2.3964   0.2786
 GVC  H33   H   HCR6   0   0.308   3.7054  -2.2055   2.5055

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
 GVC  O5   C1    deloc     1.242  0.020  1.242
 GVC  C1   C35   single    1.516  0.020  1.516
 GVC  C35  N10   aromatic  1.310  0.020  1.310
 GVC  C35  N9    aromatic  1.357  0.020  1.357
 GVC  N9   C34   aromatic  1.309  0.020  1.309
 GVC  C34  C36   single    1.484  0.020  1.484
 GVC  N10  N8    aromatic  1.340  0.020  1.340
 GVC  C34  N8    aromatic  1.355  0.020  1.355
 GVC  N8   C30   single    1.407  0.020  1.407
 GVC  C30  C31   aromatic  1.387  0.020  1.387
 GVC  C31  C32   aromatic  1.386  0.020  1.386
 GVC  C32  C33   aromatic  1.384  0.020  1.384
 GVC  C32  CL5   single    1.726  0.020  1.726
 GVC  C30  C29   aromatic  1.389  0.020  1.389
 GVC  C33  C28   aromatic  1.387  0.020  1.387
 GVC  C29  C28   aromatic  1.383  0.020  1.383
 GVC  C28  CL1   single    1.727  0.020  1.727
 GVC  C1   OXT   deloc     1.241  0.020  1.241
 GVC  C36  H361  single    0.970  0.020  1.090
 GVC  C36  H362  single    0.970  0.020  1.090
 GVC  C36  H363  single    0.970  0.020  1.090
 GVC  C31  H31   single    0.930  0.020  1.080
 GVC  C29  H29   single    0.930  0.020  1.080
 GVC  C33  H33   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
 GVC  OXT   C1   C35   115.62  3.000
 GVC  OXT   C1   O5    128.56  3.000
 GVC  C35   C1   O5    115.81  3.000
 GVC  N9    C35  N10   113.52  3.000
 GVC  N9    C35  C1    124.12  3.000
 GVC  N10   C35  C1    122.36  3.000
 GVC  N8    N10  C35   103.43  3.000
 GVC  C34   N9   C35   104.44  3.000
 GVC  N8    C34  C36   125.36  3.000
 GVC  N8    C34  N9    108.63  3.000
 GVC  C36   C34  N9    125.99  3.000
 GVC  H363  C36  H362  108.52  3.000
 GVC  H363  C36  H361  107.88  3.000
 GVC  H362  C36  H361  107.69  3.000
 GVC  H363  C36  C34   112.00  3.000
 GVC  H362  C36  C34   108.83  3.000
 GVC  H361  C36  C34   111.80  3.000
 GVC  C30   N8   C34   129.79  3.000
 GVC  C30   N8   N10   120.16  3.000
 GVC  C34   N8   N10   109.98  3.000
 GVC  C29   C30  C31   121.21  3.000
 GVC  C29   C30  N8    118.71  3.000
 GVC  C31   C30  N8    120.08  3.000
 GVC  H31   C31  C32   120.24  3.000
 GVC  H31   C31  C30   121.27  3.000
 GVC  C32   C31  C30   118.47  3.000
 GVC  CL5   C32  C33   119.04  3.000
 GVC  CL5   C32  C31   118.98  3.000
 GVC  C33   C32  C31   121.97  3.000
 GVC  H33   C33  C28   121.05  3.000
 GVC  H33   C33  C32   121.08  3.000
 GVC  C28   C33  C32   117.87  3.000
 GVC  H29   C29  C28   121.02  3.000
 GVC  H29   C29  C30   120.54  3.000
 GVC  C28   C29  C30   118.44  3.000
 GVC  CL1   C28  C29   119.06  3.000
 GVC  CL1   C28  C33   118.91  3.000
 GVC  C29   C28  C33   122.03  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
 GVC  CONST_01  C34   N8   N10  C35     0.00   0.0  0
 GVC  CONST_02  C30   N8   N10  C35   180.00   0.0  0
 GVC  CONST_03  N8    C34  N9   C35     0.00   0.0  0
 GVC  CONST_04  C34   N9   C35  N10     0.00   0.0  0
 GVC  CONST_05  N9    C34  N8   N10     0.00   0.0  0
 GVC  CONST_08  N8    N10  C35  N9      0.00   0.0  0
 GVC  CONST_09  C30   N8   C34  N9    180.00   0.0  0
 GVC  CONST_12  C32   C31  C30  N8    180.00   0.0  0
 GVC  CONST_13  C28   C29  C30  N8    180.00   0.0  0
 GVC  CONST_14  C33   C32  C31  C30     0.00   0.0  0
 GVC  CONST_15  C33   C28  C29  C30     0.00   0.0  0
 GVC  CONST_16  C28   C29  C30  C31     0.00   0.0  0
 GVC  CONST_17  C28   C33  C32  C31     0.00   0.0  0
 GVC  CONST_18  C29   C30  C31  C32     0.00   0.0  0
 GVC  CONST_19  C29   C28  C33  C32     0.00   0.0  0
 GVC  CONST_20  N8    N10  C35  C1    180.00   0.0  0
 GVC  CONST_21  C34   N9   C35  C1    180.00   0.0  0
 GVC  CONST_22  C36   C34  N9   C35   180.00   0.0  0
 GVC  CONST_23  C36   C34  N8   N10   180.00   0.0  0
 GVC  CONST_24  C30   N8   C34  C36     0.00   0.0  0
 GVC  CONST_25  CL5   C32  C31  C30   180.00   0.0  0
 GVC  CONST_26  CL1   C28  C29  C30   180.00   0.0  0
 GVC  CONST_27  CL1   C28  C33  C32   180.00   0.0  0
 GVC  CONST_28  C28   C33  C32  CL5   180.00   0.0  0
 GVC  CONST_29  H31   C31  C30  N8      0.00   0.0  0
 GVC  CONST_30  H29   C29  C30  N8      0.00   0.0  0
 GVC  CONST_31  H33   C33  C32  C31   180.00   0.0  0
 GVC  Var_01    N10   C35  C1   O5      1.75  30.0  2
 GVC  Var_02    H361  C36  C34  N9   -100.96  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
 GVC  plan-1  C1   0.020
 GVC  plan-1  C35  0.020
 GVC  plan-1  N10  0.020
 GVC  plan-1  N9   0.020
 GVC  plan-1  C34  0.020
 GVC  plan-1  C36  0.020
 GVC  plan-1  N8   0.020
 GVC  plan-1  C30  0.020
 GVC  plan-2  N8   0.020
 GVC  plan-2  C30  0.020
 GVC  plan-2  C31  0.020
 GVC  plan-2  C32  0.020
 GVC  plan-2  C33  0.020
 GVC  plan-2  CL5  0.020
 GVC  plan-2  C29  0.020
 GVC  plan-2  C28  0.020
 GVC  plan-2  CL1  0.020
 GVC  plan-2  H31  0.020
 GVC  plan-2  H29  0.020
 GVC  plan-2  H33  0.020
 GVC  plan-3  O5   0.020
 GVC  plan-3  C1   0.020
 GVC  plan-3  C35  0.020
 GVC  plan-3  OXT  0.020

