# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:22:05 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(CCC(O)=O)c(C)n1
#
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
 WSY  WSY  '3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid'  ligand  23  12  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WSY
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
 WSY  N1   N  NR5   0  -0.290  -0.4108  11.9696  -5.4393
 WSY  C4   C  CH2   0  -0.329   0.4426  13.0689  -5.0639
 WSY  C5   C  CH2   0  -0.549   1.6492  12.6289  -4.2312
 WSY  C6   C  C     0   0.532   1.2276  12.0300  -2.9174
 WSY  O    O  O     0  -0.439   0.7014  10.9499  -2.8082
 WSY  O1   O  OH1   0  -0.585   1.4646  12.8331  -1.8878
 WSY  C2   C  CR5   0   0.447  -1.6154  11.6257  -4.9656
 WSY  C3   C  CH3   0  -0.766  -2.3861  12.4100  -3.9686
 WSY  N    N  N     0  -0.491  -2.0005  10.5048  -5.5392
 WSY  N2   N  N     0  -0.284   0.0127  11.0569  -6.3262
 WSY  C1   C  CR5   0   0.304  -0.9715  10.1919  -6.3624
 WSY  C    C  CH3   0  -0.740  -0.9620   8.9888  -7.2347
 WSY  H1   H  HCH2  0   0.297   0.8005  13.5543  -5.9710
 WSY  H2   H  HCH2  0   0.283  -0.1583  13.8012  -4.5264
 WSY  H3   H  HCH2  0   0.289   2.2165  11.8833  -4.7900
 WSY  H4   H  HCH2  0   0.283   2.2914  13.4955  -4.0809
 WSY  H5   H  HOH1  0   0.480   1.1536  12.4218  -1.0665
 WSY  H6   H  HCH3  0   0.275  -3.3392  11.9213  -3.7844
 WSY  H7   H  HCH3  0   0.263  -1.8598  12.4874  -3.0172
 WSY  H8   H  HCH3  0   0.269  -2.5843  13.4223  -4.3216
 WSY  H9   H  HCH3  0   0.249  -0.0542   8.9534  -7.8332
 WSY  H10  H  HCH3  0   0.252  -1.0169   8.0752  -6.6417
 WSY  H11  H  HCH3  0   0.251  -1.8192   8.9908  -7.9083

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
 WSY  C   C1   single    1.486  0.020  1.486
 WSY  N2  C1   aromatic  1.311  0.020  1.311
 WSY  N2  N1   aromatic  1.341  0.020  1.341
 WSY  C1  N    aromatic  1.354  0.020  1.354
 WSY  N1  C4   single    1.441  0.020  1.441
 WSY  N1  C2   aromatic  1.339  0.020  1.339
 WSY  N   C2   aromatic  1.317  0.020  1.317
 WSY  C4  C5   single    1.531  0.020  1.531
 WSY  C2  C3   single    1.484  0.020  1.484
 WSY  C5  C6   single    1.504  0.020  1.504
 WSY  C6  O    double    1.206  0.020  1.206
 WSY  C6  O1   single    1.327  0.020  1.327
 WSY  C4  H1   single    0.970  0.020  1.090
 WSY  C4  H2   single    0.970  0.020  1.090
 WSY  C5  H3   single    0.970  0.020  1.090
 WSY  C5  H4   single    0.970  0.020  1.090
 WSY  O1  H5   single    0.850  0.020  0.980
 WSY  C3  H6   single    0.970  0.020  1.090
 WSY  C3  H7   single    0.970  0.020  1.090
 WSY  C3  H8   single    0.970  0.020  1.090
 WSY  C   H9   single    0.970  0.020  1.090
 WSY  C   H10  single    0.970  0.020  1.090
 WSY  C   H11  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
 WSY  N2   N1  C2   110.07  3.000
 WSY  C2   N1  C4   129.51  3.000
 WSY  N2   N1  C4   120.28  3.000
 WSY  H2   C4  H1   107.01  3.000
 WSY  H2   C4  C5   111.09  3.000
 WSY  H1   C4  C5   108.79  3.000
 WSY  H2   C4  N1   108.34  3.000
 WSY  H1   C4  N1   108.51  3.000
 WSY  C5   C4  N1   112.90  3.000
 WSY  H4   C5  H3   107.94  3.000
 WSY  H4   C5  C6   111.20  3.000
 WSY  H3   C5  C6   108.73  3.000
 WSY  H4   C5  C4   108.13  3.000
 WSY  H3   C5  C4   109.13  3.000
 WSY  C6   C5  C4   111.63  3.000
 WSY  O1   C6  O    123.33  3.000
 WSY  O1   C6  C5   112.74  3.000
 WSY  O    C6  C5   123.90  3.000
 WSY  H5   O1  C6   110.07  3.000
 WSY  N    C2  C3   126.20  3.000
 WSY  C3   C2  N1   124.67  3.000
 WSY  N    C2  N1   109.12  3.000
 WSY  H8   C3  H7   107.72  3.000
 WSY  H8   C3  H6   108.23  3.000
 WSY  H7   C3  H6   107.90  3.000
 WSY  H8   C3  C2   111.57  3.000
 WSY  H7   C3  C2   111.91  3.000
 WSY  H6   C3  C2   109.37  3.000
 WSY  C1   N   C2   103.84  3.000
 WSY  C1   N2  N1   103.31  3.000
 WSY  C    C1  N2   123.07  3.000
 WSY  N2   C1  N    113.65  3.000
 WSY  C    C1  N    123.27  3.000
 WSY  H11  C   H10  107.33  3.000
 WSY  H11  C   H9   108.44  3.000
 WSY  H10  C   H9   108.30  3.000
 WSY  H11  C   C1   110.86  3.000
 WSY  H10  C   C1   111.02  3.000
 WSY  H9   C   C1   110.77  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
 WSY  CONST_01  N   C1  N2  N1    0.00   0.0  0
 WSY  CONST_02  C1  N   C2  N1    0.00   0.0  0
 WSY  CONST_03  C1  N2  N1  C2    0.00   0.0  0
 WSY  CONST_04  N2  C1  N   C2    0.00   0.0  0
 WSY  CONST_05  N2  N1  C2  N     0.00   0.0  0
 WSY  CONST_06  C   C1  N2  N1  180.00   0.0  0
 WSY  CONST_07  C1  N2  N1  C4  180.00   0.0  0
 WSY  CONST_08  N   C2  N1  C4  180.00   0.0  0
 WSY  CONST_09  C   C1  N   C2  180.00   0.0  0
 WSY  CONST_10  N2  N1  C2  C3  180.00   0.0  0
 WSY  CONST_11  C1  N   C2  C3  180.00   0.0  0
 WSY  CONST_12  H5  O1  C6  C5  180.00   0.0  0
 WSY  Var_01    N2  N1  C4  C5  -69.32  30.0  1
 WSY  Var_02    H6  C3  C2  N1  178.31  30.0  2
 WSY  Var_03    H9  C   C1  N   178.11  30.0  2
 WSY  Var_04    C6  C5  C4  N1  -63.24  30.0  3
 WSY  Var_05    O   C6  C5  C4   71.65  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
 WSY  plan-1  N1  0.020
 WSY  plan-1  C4  0.020
 WSY  plan-1  C2  0.020
 WSY  plan-1  C3  0.020
 WSY  plan-1  N   0.020
 WSY  plan-1  N2  0.020
 WSY  plan-1  C1  0.020
 WSY  plan-1  C   0.020
 WSY  plan-2  C5  0.020
 WSY  plan-2  C6  0.020
 WSY  plan-2  O   0.020
 WSY  plan-2  O1  0.020
 WSY  plan-2  H5  0.020

