# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 19:27:44 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: [1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(Cn1ccnc1)([P](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
 ZOL  ZOL  '[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)'  ligand  22  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZOL
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
 ZOL  O17  O  OP    -1  -0.935  -0.2125  -2.6572   0.8794
 ZOL  P14  P  P      0   1.185  -0.6738  -1.6142  -0.1664
 ZOL  O16  O  OP    -1  -0.899   0.3261  -1.4639  -1.3169
 ZOL  O15  O  O      0  -0.928  -2.1179  -1.8611  -0.6344
 ZOL  C8   C  CT     0  -0.299  -0.7321  -0.0188   0.8079
 ZOL  P9   P  P      0   1.174  -1.3055   1.5461  -0.0932
 ZOL  O10  O  OP    -1  -0.913  -2.7939   1.5635   0.3776
 ZOL  O11  O  OP    -1  -0.890  -0.5245   2.7341   0.5043
 ZOL  O12  O  O      0  -0.882  -1.1520   1.4211  -1.6036
 ZOL  O13  O  OH1    0  -0.764  -1.7161  -0.1840   1.8479
 ZOL  C7   C  CH2    0  -0.299   0.5702   0.1946   1.5731
 ZOL  N15  N  NR5    0  -0.373   1.7716   0.2450   0.7627
 ZOL  C16  C  CR15   0   0.109   2.5960  -0.7871   0.5188
 ZOL  N17  N  N      0  -0.488   3.6080  -0.4492  -0.2428
 ZOL  C18  C  CR15   0  -0.254   3.4042   0.8752  -0.5262
 ZOL  C19  C  CR15   0  -0.110   2.2647   1.3189   0.0839
 ZOL  H13  H  HOH1   0   0.411  -2.4396   0.3917   1.4903
 ZOL  H71  H  HCH2   0   0.211   0.5243   1.1171   2.1540
 ZOL  H72  H  HCH2   0   0.213   0.7049  -0.6359   2.2675
 ZOL  H16  H  HCR5   0   0.245   2.3885  -1.7698   0.9131
 ZOL  H18  H  HCR5   0   0.224   4.0866   1.4382  -1.1460
 ZOL  H19  H  HCR5   0   0.263   1.7416   2.2602   0.0953

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
 ZOL  O17  P14  deloc     1.547  0.020  1.547
 ZOL  P14  O16  deloc     1.532  0.020  1.532
 ZOL  P14  O15  deloc     1.538  0.020  1.538
 ZOL  P14  C8   single    1.870  0.020  1.870
 ZOL  C8   P9   single    1.895  0.020  1.895
 ZOL  C8   O13  single    1.441  0.020  1.441
 ZOL  C8   C7   single    1.525  0.020  1.525
 ZOL  P9   O10  deloc     1.561  0.020  1.561
 ZOL  P9   O11  deloc     1.542  0.020  1.542
 ZOL  P9   O12  deloc     1.523  0.020  1.523
 ZOL  O13  H13  single    0.850  0.020  0.980
 ZOL  C7   N15  single    1.450  0.020  1.450
 ZOL  C7   H71  single    0.970  0.020  1.090
 ZOL  C7   H72  single    0.970  0.020  1.090
 ZOL  N15  C16  aromatic  1.343  0.020  1.343
 ZOL  N15  C19  aromatic  1.363  0.020  1.363
 ZOL  C16  N17  aromatic  1.311  0.020  1.311
 ZOL  C16  H16  single    0.930  0.020  1.080
 ZOL  N17  C18  aromatic  1.370  0.020  1.370
 ZOL  C18  C19  aromatic  1.367  0.020  1.367
 ZOL  C18  H18  single    0.930  0.020  1.080
 ZOL  C19  H19  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
 ZOL  C8   P14  O15  105.43  3.000
 ZOL  C8   P14  O16  109.14  3.000
 ZOL  O15  P14  O16  113.59  3.000
 ZOL  C8   P14  O17  103.43  3.000
 ZOL  O15  P14  O17  112.17  3.000
 ZOL  O16  P14  O17  112.28  3.000
 ZOL  C7   C8   O13  103.70  3.000
 ZOL  C7   C8   P9   112.42  3.000
 ZOL  O13  C8   P9   103.37  3.000
 ZOL  C7   C8   P14  110.73  3.000
 ZOL  O13  C8   P14  107.42  3.000
 ZOL  P9   C8   P14  117.79  3.000
 ZOL  O12  P9   O11  113.35  3.000
 ZOL  O12  P9   O10  113.33  3.000
 ZOL  O11  P9   O10  110.94  3.000
 ZOL  O12  P9   C8   111.92  3.000
 ZOL  O11  P9   C8   107.39  3.000
 ZOL  O10  P9   C8    98.88  3.000
 ZOL  H13  O13  C8    99.87  3.000
 ZOL  H72  C7   H71  108.05  3.000
 ZOL  H72  C7   N15  106.25  3.000
 ZOL  H71  C7   N15  107.64  3.000
 ZOL  H72  C7   C8   108.56  3.000
 ZOL  H71  C7   C8   110.45  3.000
 ZOL  N15  C7   C8   115.58  3.000
 ZOL  C19  N15  C16  107.04  3.000
 ZOL  C19  N15  C7   127.27  3.000
 ZOL  C16  N15  C7   125.68  3.000
 ZOL  H16  C16  N17  126.55  3.000
 ZOL  H16  C16  N15  121.03  3.000
 ZOL  N17  C16  N15  112.41  3.000
 ZOL  C18  N17  C16  104.75  3.000
 ZOL  H18  C18  C19  127.86  3.000
 ZOL  H18  C18  N17  121.91  3.000
 ZOL  C19  C18  N17  110.22  3.000
 ZOL  H19  C19  C18  133.91  3.000
 ZOL  H19  C19  N15  120.51  3.000
 ZOL  C18  C19  N15  105.56  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
 ZOL  CONST_01  C18  N17  C16  N15     0.00   0.0  0
 ZOL  CONST_02  N17  C18  C19  N15     0.00   0.0  0
 ZOL  CONST_03  C18  C19  N15  C16     0.00   0.0  0
 ZOL  CONST_04  C19  C18  N17  C16     0.00   0.0  0
 ZOL  CONST_05  C19  N15  C16  N17     0.00   0.0  0
 ZOL  CONST_06  N17  C16  N15  C7    180.00   0.0  0
 ZOL  CONST_07  C18  C19  N15  C7    180.00   0.0  0
 ZOL  CONST_08  H18  C18  C19  N15   180.00   0.0  0
 ZOL  CONST_09  H19  C19  N15  C16   180.00   0.0  0
 ZOL  CONST_10  H16  C16  N17  C18   180.00   0.0  0
 ZOL  Var_01    C16  N15  C7   C8    -95.76  30.0  2
 ZOL  Var_02    N15  C7   C8   P14    58.55  30.0  3
 ZOL  Var_03    P9   C8   P14  O17  -178.39  30.0  3
 ZOL  Var_04    O10  P9   C8   P14    98.18  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
 ZOL  plan-1  C7   0.020
 ZOL  plan-1  N15  0.020
 ZOL  plan-1  C16  0.020
 ZOL  plan-1  N17  0.020
 ZOL  plan-1  C18  0.020
 ZOL  plan-1  C19  0.020
 ZOL  plan-1  H16  0.020
 ZOL  plan-1  H18  0.020
 ZOL  plan-1  H19  0.020

