# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:53:30 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(Cn1cc(nn1)C(O)=O)O[P](O)(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
 A0V  A0V  '1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid'  ligand  20  16  .  2022-07-24  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_A0V
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
 A0V  C1   C  CH2    0  -0.512   0.0099  -0.3924  -0.9822
 A0V  O13  O  OP    -1  -0.869  -4.8767  -0.3369  -1.1583
 A0V  P8   P  P      0   1.234  -4.0175  -0.1728   0.0855
 A0V  O9   O  OP    -1  -0.960  -4.0073   1.2266   0.6804
 A0V  O10  O  O      0  -0.943  -4.1102  -1.3119   1.0879
 A0V  O4   O  O2     0  -0.661  -2.4304  -0.3425  -0.6010
 A0V  B1   B  B      0   0.629  -1.2498  -0.2585   0.0198
 A0V  O2   O  OH1    0  -0.660  -1.1024  -0.0876   1.3604
 A0V  N5   N  NR5    0  -0.253   1.3484  -0.2400  -0.4298
 A0V  N9   N  N      0  -0.117   1.5640  -0.1633   0.8743
 A0V  N8   N  N      0  -0.244   2.8297  -0.0445   1.0785
 A0V  C7   C  CR5    0  -0.100   3.4668  -0.0444  -0.1115
 A0V  C6   C  CR15   0  -0.001   2.5097  -0.1720  -1.0913
 A0V  C10  C  C      0   0.381   4.9551   0.0813  -0.2879
 A0V  O11  O  O      0  -0.646   5.3497   0.0528  -1.4696
 A0V  O12  O  OC    -1  -0.649   5.6361   0.2023   0.7440
 A0V  H1   H  HCH2   0   0.290  -0.0404  -1.3678  -1.4732
 A0V  H2   H  HCH2   0   0.318  -0.1007   0.3513  -1.7736
 A0V  H5   H  HOH1   0   0.441  -0.1567  -0.0695   1.5883
 A0V  H6   H  HCR5   0   0.323   2.5701  -0.2153  -2.1650

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
 A0V  O10  P8   deloc     1.520  0.020  1.520
 A0V  O13  P8   deloc     1.521  0.020  1.521
 A0V  O11  C10  deloc     1.246  0.020  1.246
 A0V  P8   O9   deloc     1.521  0.020  1.521
 A0V  P8   O4   single    1.738  0.020  1.738
 A0V  C10  O12  deloc     1.242  0.020  1.242
 A0V  C10  C7   single    1.504  0.020  1.504
 A0V  O4   B1   single    1.336  0.020  1.336
 A0V  C6   C7   aromatic  1.376  0.020  1.376
 A0V  C6   N5   aromatic  1.338  0.020  1.338
 A0V  C7   N8   aromatic  1.350  0.020  1.350
 A0V  N5   C1   single    1.456  0.020  1.456
 A0V  N5   N9   aromatic  1.324  0.020  1.324
 A0V  B1   O2   single    1.359  0.020  1.359
 A0V  B1   C1   single    1.615  0.020  1.615
 A0V  N8   N9   aromatic  1.288  0.020  1.288
 A0V  C1   H1   single    0.970  0.020  1.090
 A0V  C1   H2   single    0.970  0.020  1.090
 A0V  O2   H5   single    0.850  0.020  0.980
 A0V  C6   H6   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
 A0V  H2   C1   H1   106.11  3.000
 A0V  H2   C1   N5   107.27  3.000
 A0V  H1   C1   N5   107.82  3.000
 A0V  H2   C1   B1   108.32  3.000
 A0V  H1   C1   B1   108.47  3.000
 A0V  N5   C1   B1   118.23  3.000
 A0V  O4   P8   O10  104.07  3.000
 A0V  O4   P8   O9   103.79  3.000
 A0V  O10  P8   O9   115.60  3.000
 A0V  O4   P8   O13  100.51  3.000
 A0V  O9   P8   O13  115.03  3.000
 A0V  O10  P8   O13  115.09  3.000
 A0V  B1   O4   P8   128.11  3.000
 A0V  O2   B1   O4   124.18  3.000
 A0V  O2   B1   C1   122.52  3.000
 A0V  O4   B1   C1   113.30  3.000
 A0V  H5   O2   B1   109.80  3.000
 A0V  C6   N5   N9   110.04  3.000
 A0V  N9   N5   C1   121.96  3.000
 A0V  C6   N5   C1   127.99  3.000
 A0V  N8   N9   N5   108.76  3.000
 A0V  C7   N8   N9   108.92  3.000
 A0V  C10  C7   C6   127.78  3.000
 A0V  C6   C7   N8   107.43  3.000
 A0V  C10  C7   N8   124.79  3.000
 A0V  H6   C6   C7   132.47  3.000
 A0V  H6   C6   N5   122.67  3.000
 A0V  C7   C6   N5   104.86  3.000
 A0V  O12  C10  O11  128.05  3.000
 A0V  O12  C10  C7   116.95  3.000
 A0V  O11  C10  C7   115.01  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
 A0V  CONST_01  N8   C7   C6  N5     0.00   0.0  0
 A0V  CONST_02  C7   N8   N9  N5     0.00   0.0  0
 A0V  CONST_03  C7   C6   N5  N9     0.00   0.0  0
 A0V  CONST_04  C6   C7   N8  N9     0.00   0.0  0
 A0V  CONST_05  C6   N5   N9  N8     0.00   0.0  0
 A0V  CONST_06  C7   C6   N5  C1   180.00   0.0  0
 A0V  CONST_07  N8   N9   N5  C1   180.00   0.0  0
 A0V  CONST_08  C10  C7   C6  N5   180.00   0.0  0
 A0V  CONST_09  C10  C7   N8  N9   180.00   0.0  0
 A0V  CONST_10  H6   C6   N5  N9   180.00   0.0  0
 A0V  Var_01    C6   N5   C1  B1  -172.31  30.0  1
 A0V  Var_02    O11  C10  C7  N8   179.64  30.0  3
 A0V  Var_03    N5   C1   B1  O4   176.56  30.0  3
 A0V  Var_04    O2   B1   O4  P8     3.71  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
 A0V  plan-1  C1   0.020
 A0V  plan-1  N5   0.020
 A0V  plan-1  N9   0.020
 A0V  plan-1  N8   0.020
 A0V  plan-1  C7   0.020
 A0V  plan-1  C6   0.020
 A0V  plan-1  C10  0.020
 A0V  plan-1  H6   0.020
 A0V  plan-2  C7   0.020
 A0V  plan-2  C10  0.020
 A0V  plan-2  O11  0.020
 A0V  plan-2  O12  0.020

