# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:22:35 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCn1cc(CO)nn1
#
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
 3V7  3V7  3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol  ligand  22  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3V7
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
 3V7  C11  C  CR5   0   0.112  -2.0863  -0.2679  -0.0137
 3V7  C12  C  CR15  0  -0.076  -1.0628   0.6078  -0.2685
 3V7  O1   O  OH1   0  -0.671   4.4807   0.4235   0.9458
 3V7  C7   C  CH2   0  -0.143   3.6494   0.5404  -0.1868
 3V7  C8   C  CH2   0  -0.470   2.2472   0.1081   0.1988
 3V7  C9   C  CH2   0  -0.296   1.3090   0.2001  -0.9955
 3V7  N1   N  NR5   0  -0.249  -0.0471  -0.1845  -0.6571
 3V7  N2   N  N     0  -0.108  -0.4028  -1.4528  -0.6388
 3V7  N3   N  N     0  -0.325  -1.6333  -1.5154  -0.2538
 3V7  O8   O  OH1   0  -0.666  -3.5362   1.3660   0.8228
 3V7  C36  C  CH2   0  -0.205  -3.4806   0.0195   0.4244
 3V7  H13  H  HCR5  0   0.305  -0.9754   1.6789  -0.2120
 3V7  H6   H  HCH2  0   0.198   3.6216   1.5722  -0.5610
 3V7  H5   H  HCH2  0   0.197   4.0076  -0.0855  -1.0152
 3V7  H7   H  HCH2  0   0.244   2.2656  -0.9198   0.5690
 3V7  H8   H  HCH2  0   0.244   1.8752   0.7437   1.0069
 3V7  H10  H  HCH2  0   0.271   1.2698   1.2175  -1.3834
 3V7  H9   H  HCH2  0   0.276   1.6410  -0.4471  -1.8072
 3V7  H44  H  HCH2  0   0.225  -4.1709  -0.1891  -0.4031
 3V7  H45  H  HCH2  0   0.220  -3.7550  -0.6659   1.2364
 3V7  H2   H  HOH1  0   0.463  -4.4555   1.5944   0.9864
 3V7  H1   H  HOH1  0   0.455   5.3589   0.7311   0.7045

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
 3V7  C11  C36  single    1.489  0.020  1.489
 3V7  C11  C12  aromatic  1.371  0.020  1.371
 3V7  C11  N3   aromatic  1.349  0.020  1.349
 3V7  C12  N1   aromatic  1.345  0.020  1.345
 3V7  O1   C7   single    1.410  0.020  1.410
 3V7  C7   C8   single    1.517  0.020  1.517
 3V7  C8   C9   single    1.522  0.020  1.522
 3V7  C9   N1   single    1.450  0.020  1.450
 3V7  N1   N2   aromatic  1.317  0.020  1.317
 3V7  N2   N3   aromatic  1.291  0.020  1.291
 3V7  O8   C36  single    1.405  0.020  1.405
 3V7  C12  H13  single    0.930  0.020  1.080
 3V7  C7   H6   single    0.970  0.020  1.090
 3V7  C7   H5   single    0.970  0.020  1.090
 3V7  C8   H7   single    0.970  0.020  1.090
 3V7  C8   H8   single    0.970  0.020  1.090
 3V7  C9   H10  single    0.970  0.020  1.090
 3V7  C9   H9   single    0.970  0.020  1.090
 3V7  C36  H44  single    0.970  0.020  1.090
 3V7  C36  H45  single    0.970  0.020  1.090
 3V7  O8   H2   single    0.850  0.020  0.980
 3V7  O1   H1   single    0.850  0.020  0.980

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
 3V7  C36  C11  N3   123.04  3.000
 3V7  N3   C11  C12  107.88  3.000
 3V7  C36  C11  C12  129.07  3.000
 3V7  H13  C12  N1   122.68  3.000
 3V7  H13  C12  C11  133.36  3.000
 3V7  N1   C12  C11  103.96  3.000
 3V7  H1   O1   C7   108.09  3.000
 3V7  H5   C7   H6   106.66  3.000
 3V7  H5   C7   C8   109.32  3.000
 3V7  H6   C7   C8   109.33  3.000
 3V7  H5   C7   O1   111.49  3.000
 3V7  H6   C7   O1   111.51  3.000
 3V7  C8   C7   O1   108.49  3.000
 3V7  H8   C8   H7   107.59  3.000
 3V7  H8   C8   C9   109.59  3.000
 3V7  H7   C8   C9   109.46  3.000
 3V7  H8   C8   C7   109.67  3.000
 3V7  H7   C8   C7   109.79  3.000
 3V7  C9   C8   C7   110.68  3.000
 3V7  H9   C9   H10  107.47  3.000
 3V7  H9   C9   N1   107.53  3.000
 3V7  H10  C9   N1   107.29  3.000
 3V7  H9   C9   C8   111.15  3.000
 3V7  H10  C9   C8   110.98  3.000
 3V7  N1   C9   C8   112.18  3.000
 3V7  N2   N1   C9   120.75  3.000
 3V7  N2   N1   C12  111.04  3.000
 3V7  C9   N1   C12  128.13  3.000
 3V7  N3   N2   N1   107.95  3.000
 3V7  N2   N3   C11  109.17  3.000
 3V7  H2   O8   C36  108.28  3.000
 3V7  H45  C36  H44  106.37  3.000
 3V7  H45  C36  O8   112.25  3.000
 3V7  H44  C36  O8   111.78  3.000
 3V7  H45  C36  C11  109.33  3.000
 3V7  H44  C36  C11  109.29  3.000
 3V7  O8   C36  C11  107.78  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
 3V7  CONST_01  N2   N1   C12  C11     0.00   0.0  0
 3V7  CONST_02  N1   N2   N3   C11     0.00   0.0  0
 3V7  CONST_03  N2   N3   C11  C12     0.00   0.0  0
 3V7  CONST_04  N3   N2   N1   C12     0.00   0.0  0
 3V7  CONST_05  N3   C11  C12  N1      0.00   0.0  0
 3V7  CONST_06  C9   N1   C12  C11   180.00   0.0  0
 3V7  CONST_07  N3   N2   N1   C9    180.00   0.0  0
 3V7  CONST_08  C36  C11  C12  N1    180.00   0.0  0
 3V7  CONST_09  C36  C11  N3   N2    180.00   0.0  0
 3V7  CONST_10  H13  C12  N1   N2    180.00   0.0  0
 3V7  Var_01    O8   C36  C11  C12   -12.33  30.0  2
 3V7  Var_02    C8   C9   N1   C12    93.25  30.0  1
 3V7  Var_03    N1   C9   C8   C7   -179.02  30.0  3
 3V7  Var_04    C9   C8   C7   O1   -179.36  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
 3V7  plan-1  C11  0.020
 3V7  plan-1  C12  0.020
 3V7  plan-1  C9   0.020
 3V7  plan-1  N1   0.020
 3V7  plan-1  N2   0.020
 3V7  plan-1  N3   0.020
 3V7  plan-1  C36  0.020
 3V7  plan-1  H13  0.020

