# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:12:35 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  23  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.531   0.0106  -0.3642  -1.0333
 A0V  O13  O  OH1   0  -0.705  -4.7657  -0.2210  -1.1679
 A0V  P8   P  P     0   1.523  -3.8532  -0.1064   0.1338
 A0V  O9   O  OH1   0  -0.697  -3.9541   1.3933   0.6626
 A0V  O10  O  O     0  -0.806  -4.1050  -1.0604   1.2268
 A0V  O4   O  O2    0  -0.576  -2.4364  -0.2401  -0.6075
 A0V  B1   B  B     0   0.648  -1.1905  -0.1365  -0.0159
 A0V  O2   O  OH1   0  -0.654  -1.0939   0.1289   1.2903
 A0V  N5   N  NR5   0  -0.331   1.3475  -0.1697  -0.4944
 A0V  N9   N  N     0  -0.075   1.5537   0.0350   0.8025
 A0V  N8   N  N     0  -0.266   2.8097   0.1623   1.0078
 A0V  C7   C  CR5   0   0.002   3.4471   0.0399  -0.1740
 A0V  C6   C  CR15  0  -0.031   2.5064  -0.1775  -1.1530
 A0V  C10  C  C     0   0.470   4.8990   0.1267  -0.3543
 A0V  O11  O  O     0  -0.332   5.4295   0.0141  -1.4321
 A0V  O12  O  OH1   0  -0.567   5.5386   0.3429   0.7812
 A0V  H1   H  HCH2  0   0.331  -0.0533  -1.3795  -1.4328
 A0V  H2   H  HCH2  0   0.278  -0.1097   0.3095  -1.8831
 A0V  H3   H  HOH1  0   0.511  -5.7124  -0.2219  -0.9721
 A0V  H4   H  HOH1  0   0.515  -3.8943   2.0879  -0.0065
 A0V  H5   H  HOH1  0   0.471  -0.1592   0.1729   1.5660
 A0V  H6   H  HCR5  0   0.322   2.5811  -0.3251  -2.2169
 A0V  H7   H  HOH1  0   0.500   6.4929   0.3899   0.6207

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   double    1.472  0.020  1.472
 A0V  O13  P8   single    1.594  0.020  1.594
 A0V  O11  C10  double    1.207  0.020  1.207
 A0V  P8   O9   single    1.593  0.020  1.593
 A0V  P8   O4   single    1.605  0.020  1.605
 A0V  C10  O12  single    1.321  0.020  1.321
 A0V  C10  C7   single    1.466  0.020  1.466
 A0V  O4   B1   single    1.383  0.020  1.383
 A0V  C6   C7   aromatic  1.375  0.020  1.375
 A0V  C6   N5   aromatic  1.333  0.020  1.333
 A0V  C7   N8   aromatic  1.348  0.020  1.348
 A0V  N5   C1   single    1.454  0.020  1.454
 A0V  N5   N9   aromatic  1.329  0.020  1.329
 A0V  B1   O2   single    1.336  0.020  1.336
 A0V  B1   C1   single    1.590  0.020  1.590
 A0V  N8   N9   aromatic  1.279  0.020  1.279
 A0V  C1   H1   single    0.970  0.020  1.090
 A0V  C1   H2   single    0.970  0.020  1.090
 A0V  O13  H3   single    0.850  0.020  0.980
 A0V  O9   H4   single    0.850  0.020  0.980
 A0V  O2   H5   single    0.850  0.020  0.980
 A0V  C6   H6   single    0.930  0.020  1.080
 A0V  O12  H7   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
 A0V  H2   C1   H1   106.41  3.000
 A0V  H2   C1   N5   107.90  3.000
 A0V  H1   C1   N5   108.26  3.000
 A0V  H2   C1   B1   109.06  3.000
 A0V  H1   C1   B1   108.83  3.000
 A0V  N5   C1   B1   115.97  3.000
 A0V  H3   O13  P8   113.28  3.000
 A0V  O4   P8   O10  116.10  3.000
 A0V  O4   P8   O9   106.72  3.000
 A0V  O10  P8   O9   110.65  3.000
 A0V  O4   P8   O13   97.02  3.000
 A0V  O9   P8   O13  107.60  3.000
 A0V  O10  P8   O13  117.51  3.000
 A0V  H4   O9   P8   116.29  3.000
 A0V  B1   O4   P8   126.26  3.000
 A0V  O2   B1   O4   119.88  3.000
 A0V  O2   B1   C1   126.80  3.000
 A0V  O4   B1   C1   113.32  3.000
 A0V  H5   O2   B1   110.76  3.000
 A0V  C6   N5   N9   110.37  3.000
 A0V  N9   N5   C1   121.65  3.000
 A0V  C6   N5   C1   127.97  3.000
 A0V  N8   N9   N5   108.93  3.000
 A0V  C7   N8   N9   108.33  3.000
 A0V  C10  C7   C6   126.83  3.000
 A0V  C6   C7   N8   108.36  3.000
 A0V  C10  C7   N8   124.81  3.000
 A0V  H6   C6   C7   132.67  3.000
 A0V  H6   C6   N5   123.32  3.000
 A0V  C7   C6   N5   104.01  3.000
 A0V  O12  C10  O11  124.76  3.000
 A0V  O12  C10  C7   112.55  3.000
 A0V  O11  C10  C7   122.68  3.000
 A0V  H7   O12  C10  110.02  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  CONST_11  H7   O12  C10  C7   180.00   0.0  0
 A0V  Var_01    C6   N5   C1   B1  -173.38  30.0  1
 A0V  Var_02    O11  C10  C7   N8  -179.83  30.0  3
 A0V  Var_03    N5   C1   B1   O4   175.58  30.0  3
 A0V  Var_04    O2   B1   O4   P8    -1.61  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
 A0V  plan-2  H7   0.020

