# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 15:08:48 2021
#   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  26  16  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OH1   0  -0.733  17.3946  33.2207   -8.7534
 ZOL  P14  P  P     0   1.402  16.2598  34.0927   -9.4580
 ZOL  O16  O  OH1   0  -0.725  15.7189  32.9760  -10.4591
 ZOL  O15  O  O     0  -0.680  16.6731  35.3851  -10.0458
 ZOL  C8   C  CT    0  -0.317  14.9060  34.3190   -8.2054
 ZOL  P9   P  P     0   1.385  15.2690  35.8724   -7.2569
 ZOL  O10  O  OH1   0  -0.740  14.4140  35.7135   -5.9063
 ZOL  O11  O  OH1   0  -0.751  16.7637  35.5321   -6.8007
 ZOL  O12  O  O     0  -0.681  15.0222  37.1354   -7.9819
 ZOL  O13  O  OH1   0  -0.658  13.7720  34.5365   -9.0097
 ZOL  C7   C  CH2   0  -0.326  14.7253  33.1250   -7.2552
 ZOL  N15  N  NR5   0  -0.407  14.5379  31.8624   -7.9303
 ZOL  C16  C  CR15  0   0.103  13.4362  31.4658   -8.6091
 ZOL  N17  N  N     0  -0.453  13.5728  30.2634   -9.1001
 ZOL  C18  C  CR15  0  -0.221  14.8226  29.8567   -8.7236
 ZOL  C19  C  CR15  0  -0.095  15.4367  30.8319   -7.9965
 ZOL  H17  H  HOH1  0   0.501  18.0659  33.7446   -8.2957
 ZOL  H1   H  HOH1  0   0.500  14.9452  33.2441  -10.9723
 ZOL  H10  H  HOH1  0   0.501  13.7458  36.4007   -5.7799
 ZOL  H11  H  HOH1  0   0.506  17.2613  36.2667   -6.4123
 ZOL  H13  H  HOH1  0   0.473  12.9888  34.6765   -8.4629
 ZOL  H71  H  HCH2  0   0.294  15.5805  33.0256   -6.5886
 ZOL  H72  H  HCH2  0   0.303  13.8566  33.3103   -6.6206
 ZOL  H16  H  HCR5  0   0.276  12.5558  32.0835   -8.6974
 ZOL  H18  H  HCR5  0   0.250  15.2120  28.8858   -8.9873
 ZOL  H19  H  HCR5  0   0.290  16.4055  30.8808   -7.5297

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  single    1.595  0.020  1.595
 ZOL  O17  H17  single    0.850  0.020  0.980
 ZOL  P14  O16  single    1.594  0.020  1.594
 ZOL  P14  O15  double    1.479  0.020  1.479
 ZOL  P14  C8   single    1.858  0.020  1.858
 ZOL  O16  H1   single    0.850  0.020  0.980
 ZOL  C8   P9   single    1.856  0.020  1.856
 ZOL  C8   O13  single    1.407  0.020  1.407
 ZOL  C8   C7   single    1.537  0.020  1.537
 ZOL  P9   O10  single    1.606  0.020  1.606
 ZOL  P9   O11  single    1.599  0.020  1.599
 ZOL  P9   O12  double    1.477  0.020  1.477
 ZOL  O10  H10  single    0.850  0.020  0.980
 ZOL  O11  H11  single    0.850  0.020  0.980
 ZOL  O13  H13  single    0.850  0.020  0.980
 ZOL  C7   N15  single    1.444  0.020  1.444
 ZOL  C7   H71  single    0.970  0.020  1.090
 ZOL  C7   H72  single    0.970  0.020  1.090
 ZOL  N15  C16  aromatic  1.353  0.020  1.353
 ZOL  N15  C19  aromatic  1.369  0.020  1.369
 ZOL  C16  N17  aromatic  1.306  0.020  1.306
 ZOL  C16  H16  single    0.930  0.020  1.080
 ZOL  N17  C18  aromatic  1.367  0.020  1.367
 ZOL  C18  C19  aromatic  1.363  0.020  1.363
 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  H17  O17  P14  114.01  3.000
 ZOL  C8   P14  O15  111.42  3.000
 ZOL  C8   P14  O16  105.15  3.000
 ZOL  O15  P14  O16  117.22  3.000
 ZOL  C8   P14  O17  106.69  3.000
 ZOL  O15  P14  O17  117.03  3.000
 ZOL  O16  P14  O17   97.81  3.000
 ZOL  H1   O16  P14  114.26  3.000
 ZOL  C7   C8   O13  112.26  3.000
 ZOL  C7   C8   P9   110.94  3.000
 ZOL  O13  C8   P9   108.69  3.000
 ZOL  C7   C8   P14  114.07  3.000
 ZOL  O13  C8   P14  102.75  3.000
 ZOL  P9   C8   P14  107.69  3.000
 ZOL  O12  P9   O11  118.56  3.000
 ZOL  O12  P9   O10  114.10  3.000
 ZOL  O11  P9   O10  103.68  3.000
 ZOL  O12  P9   C8   115.60  3.000
 ZOL  O11  P9   C8    98.66  3.000
 ZOL  O10  P9   C8   104.05  3.000
 ZOL  H10  O10  P9   114.05  3.000
 ZOL  H11  O11  P9   115.67  3.000
 ZOL  H13  O13  C8   110.64  3.000
 ZOL  H72  C7   H71  106.53  3.000
 ZOL  H72  C7   N15  108.48  3.000
 ZOL  H71  C7   N15  107.96  3.000
 ZOL  H72  C7   C8   108.73  3.000
 ZOL  H71  C7   C8   110.93  3.000
 ZOL  N15  C7   C8   113.93  3.000
 ZOL  C19  N15  C16  106.84  3.000
 ZOL  C19  N15  C7   126.55  3.000
 ZOL  C16  N15  C7   126.61  3.000
 ZOL  H16  C16  N17  125.57  3.000
 ZOL  H16  C16  N15  122.50  3.000
 ZOL  N17  C16  N15  111.91  3.000
 ZOL  C18  N17  C16  105.42  3.000
 ZOL  H18  C18  C19  127.72  3.000
 ZOL  H18  C18  N17  122.03  3.000
 ZOL  C19  C18  N17  110.25  3.000
 ZOL  H19  C19  C18  132.03  3.000
 ZOL  H19  C19  N15  122.39  3.000
 ZOL  C18  C19  N15  105.58  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    -71.84  30.0  2
 ZOL  Var_02    N15  C7   C8   P14   -53.84  30.0  3
 ZOL  Var_03    P9   C8   P14  O17    90.34  30.0  3
 ZOL  Var_04    O10  P9   C8   P14  -160.04  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

