# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 15:32:16 2022
#   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  22  12  .  2022-03-29  2022-03-29
;
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  -0.276  -0.4215  11.9874  -5.4484
 WSY  C4   C  CH2    0  -0.318   0.4387  13.0845  -5.0677
 WSY  C5   C  CH2    0  -0.538   1.6458  12.6520  -4.2376
 WSY  C6   C  C      0   0.399   1.2544  12.0319  -2.8810
 WSY  O    O  O      0  -0.607   0.7146  10.9066  -2.9284
 WSY  O1   O  OC    -1  -0.606   1.4925  12.7044  -1.8592
 WSY  C2   C  CR5    0   0.446  -1.6071  11.6305  -4.9470
 WSY  C3   C  CH3    0  -0.765  -2.3619  12.4032  -3.9296
 WSY  N    N  N      0  -0.495  -1.9928  10.4987  -5.5033
 WSY  N2   N  N      0  -0.289  -0.0045  11.0732  -6.3353
 WSY  C1   C  CR5    0   0.294  -0.9768  10.1928  -6.3429
 WSY  C    C  CH3    0  -0.738  -0.9681   8.9788  -7.2013
 WSY  H1   H  HCH2   0   0.264   0.7690  13.5817  -5.9808
 WSY  H2   H  HCH2   0   0.259  -0.1671  13.8042  -4.5169
 WSY  H3   H  HCH2   0   0.223   2.2312  11.9391  -4.8245
 WSY  H4   H  HCH2   0   0.218   2.2663  13.5388  -4.0948
 WSY  H6   H  HCH3   0   0.266  -3.3255  11.9303  -3.7577
 WSY  H7   H  HCH3   0   0.265  -1.8253  12.4382  -2.9817
 WSY  H8   H  HCH3   0   0.260  -2.5382  13.4304  -4.2501
 WSY  H9   H  HCH3   0   0.245  -0.0489   8.9200  -7.7803
 WSY  H10  H  HCH3   0   0.247  -1.0505   8.0745  -6.5976
 WSY  H11  H  HCH3   0   0.247  -1.8095   8.9828  -7.8951

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    1.487  0.020  1.487
 WSY  N2  C1   aromatic  1.312  0.020  1.312
 WSY  N2  N1   aromatic  1.340  0.020  1.340
 WSY  C1  N    aromatic  1.353  0.020  1.353
 WSY  N1  C4   single    1.445  0.020  1.445
 WSY  N1  C2   aromatic  1.336  0.020  1.336
 WSY  N   C2   aromatic  1.319  0.020  1.319
 WSY  C4  C5   single    1.527  0.020  1.527
 WSY  C2  C3   single    1.484  0.020  1.484
 WSY  C5  C6   single    1.542  0.020  1.542
 WSY  C6  O    deloc     1.249  0.020  1.249
 WSY  C6  O1   deloc     1.246  0.020  1.246
 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  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   110.02  3.000
 WSY  C2   N1  C4   129.22  3.000
 WSY  N2   N1  C4   120.46  3.000
 WSY  H2   C4  H1   106.87  3.000
 WSY  H2   C4  C5   110.58  3.000
 WSY  H1   C4  C5   110.16  3.000
 WSY  H2   C4  N1   107.67  3.000
 WSY  H1   C4  N1   107.80  3.000
 WSY  C5   C4  N1   113.50  3.000
 WSY  H4   C5  H3   107.19  3.000
 WSY  H4   C5  C6   110.85  3.000
 WSY  H3   C5  C6   110.24  3.000
 WSY  H4   C5  C4   106.87  3.000
 WSY  H3   C5  C4   108.42  3.000
 WSY  C6   C5  C4   113.04  3.000
 WSY  O1   C6  O    126.87  3.000
 WSY  O1   C6  C5   117.11  3.000
 WSY  O    C6  C5   116.01  3.000
 WSY  N    C2  C3   125.97  3.000
 WSY  C3   C2  N1   124.73  3.000
 WSY  N    C2  N1   109.30  3.000
 WSY  H8   C3  H7   107.76  3.000
 WSY  H8   C3  H6   108.24  3.000
 WSY  H7   C3  H6   108.23  3.000
 WSY  H8   C3  C2   111.80  3.000
 WSY  H7   C3  C2   111.26  3.000
 WSY  H6   C3  C2   109.44  3.000
 WSY  C1   N   C2   103.67  3.000
 WSY  C1   N2  N1   103.36  3.000
 WSY  C    C1  N2   123.17  3.000
 WSY  N2   C1  N    113.65  3.000
 WSY  C    C1  N    123.18  3.000
 WSY  H11  C   H10  107.28  3.000
 WSY  H11  C   H9   108.27  3.000
 WSY  H10  C   H9   108.28  3.000
 WSY  H11  C   C1   111.09  3.000
 WSY  H10  C   C1   110.92  3.000
 WSY  H9   C   C1   110.87  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  Var_01    N2  N1  C4  C5   -69.14  30.0  2
 WSY  Var_02    H6  C3  C2  N1   175.61  30.0  2
 WSY  Var_03    H9  C   C1  N   -178.87  30.0  2
 WSY  Var_04    C6  C5  C4  N1   -63.19  30.0  3
 WSY  Var_05    O   C6  C5  C4    70.30  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

