# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 04:29:00 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-(phenylmethyl)imidazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nccn1Cc2ccccc2
#
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
 FZX  FZX  '1-(phenylmethyl)imidazole-2-carboxylic acid'  ligand  24  15  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FZX
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
 FZX  C11  C  CR16   0  -0.297  -28.7791  -19.6618  -3.4159
 FZX  C10  C  CR6    0   0.119  -29.0342  -20.9924  -3.0981
 FZX  C12  C  CR16   0  -0.238  -28.4084  -18.7584  -2.4283
 FZX  C13  C  CR16   0  -0.269  -28.2932  -19.1720  -1.1081
 FZX  C14  C  CR16   0  -0.243  -28.5507  -20.4975  -0.7830
 FZX  C15  C  CR16   0  -0.300  -28.9151  -21.3991  -1.7731
 FZX  C01  C  CR15   0  -0.222  -28.6776  -20.9998  -7.4840
 FZX  C02  C  CR15   0  -0.118  -29.5832  -21.1497  -6.4731
 FZX  N03  N  NR5    0  -0.431  -28.9032  -21.7396  -5.4482
 FZX  C04  C  CR5    0   0.267  -27.6157  -21.9171  -5.8633
 FZX  N05  N  N      0  -0.448  -27.4669  -21.4776  -7.0956
 FZX  C06  C  C      0   0.366  -26.5140  -22.5650  -5.0473
 FZX  O07  O  OC    -1  -0.576  -26.8522  -23.0759  -3.9631
 FZX  O08  O  O      0  -0.580  -25.3815  -22.5279  -5.5531
 FZX  C09  C  CH2    0  -0.346  -29.4836  -21.9815  -4.1427
 FZX  H1   H  HCR6   0   0.250  -28.8640  -19.3185  -4.4403
 FZX  H2   H  HCR6   0   0.252  -28.2096  -17.7277  -2.6931
 FZX  H3   H  HCR6   0   0.251  -28.0010  -18.4684  -0.3393
 FZX  H4   H  HCR6   0   0.252  -28.4566  -20.8339   0.2417
 FZX  H5   H  HCR6   0   0.246  -29.1026  -22.4343  -1.5132
 FZX  H9   H  HCH2   0   0.269  -30.5662  -21.9115  -4.2652
 FZX  H10  H  HCH2   0   0.275  -29.2599  -22.9945  -3.8224
 FZX  H6   H  HCR5   0   0.239  -28.8438  -20.5777  -8.4638
 FZX  H7   H  HCR5   0   0.283  -30.6261  -20.8893  -6.3901

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
 FZX  C01  N05  aromatic  1.358  0.020  1.358
 FZX  C01  C02  aromatic  1.365  0.020  1.365
 FZX  N05  C04  aromatic  1.317  0.020  1.317
 FZX  C02  N03  aromatic  1.364  0.020  1.364
 FZX  O08  C06  deloc     1.241  0.020  1.241
 FZX  C04  C06  single    1.516  0.020  1.516
 FZX  C04  N03  aromatic  1.364  0.020  1.364
 FZX  C06  O07  deloc     1.245  0.020  1.245
 FZX  N03  C09  single    1.449  0.020  1.449
 FZX  C09  C10  single    1.507  0.020  1.507
 FZX  C11  C10  aromatic  1.392  0.020  1.392
 FZX  C11  C12  aromatic  1.389  0.020  1.389
 FZX  C10  C15  aromatic  1.391  0.020  1.391
 FZX  C12  C13  aromatic  1.388  0.020  1.388
 FZX  C15  C14  aromatic  1.388  0.020  1.388
 FZX  C13  C14  aromatic  1.389  0.020  1.389
 FZX  C11  H1   single    0.930  0.020  1.080
 FZX  C12  H2   single    0.930  0.020  1.080
 FZX  C13  H3   single    0.930  0.020  1.080
 FZX  C14  H4   single    0.930  0.020  1.080
 FZX  C15  H5   single    0.930  0.020  1.080
 FZX  C01  H6   single    0.930  0.020  1.080
 FZX  C02  H7   single    0.930  0.020  1.080
 FZX  C09  H9   single    0.970  0.020  1.090
 FZX  C09  H10  single    0.970  0.020  1.090

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
 FZX  H1   C11  C12  119.14  3.000
 FZX  H1   C11  C10  120.29  3.000
 FZX  C12  C11  C10  120.57  3.000
 FZX  C09  C10  C15  119.59  3.000
 FZX  C15  C10  C11  118.77  3.000
 FZX  C09  C10  C11  121.59  3.000
 FZX  H2   C12  C13  120.06  3.000
 FZX  H2   C12  C11  119.64  3.000
 FZX  C13  C12  C11  120.30  3.000
 FZX  H3   C13  C14  120.28  3.000
 FZX  H3   C13  C12  120.28  3.000
 FZX  C14  C13  C12  119.44  3.000
 FZX  H4   C14  C15  119.75  3.000
 FZX  H4   C14  C13  120.13  3.000
 FZX  C15  C14  C13  120.12  3.000
 FZX  H5   C15  C14  119.67  3.000
 FZX  H5   C15  C10  119.53  3.000
 FZX  C14  C15  C10  120.80  3.000
 FZX  H6   C01  N05  122.29  3.000
 FZX  H6   C01  C02  127.78  3.000
 FZX  N05  C01  C02  109.93  3.000
 FZX  H7   C02  N03  121.93  3.000
 FZX  H7   C02  C01  132.22  3.000
 FZX  N03  C02  C01  105.85  3.000
 FZX  C09  N03  C04  129.08  3.000
 FZX  C09  N03  C02  123.33  3.000
 FZX  C04  N03  C02  107.34  3.000
 FZX  C06  C04  N05  124.34  3.000
 FZX  C06  C04  N03  125.27  3.000
 FZX  N05  C04  N03  110.36  3.000
 FZX  C04  N05  C01  106.51  3.000
 FZX  O08  C06  O07  127.95  3.000
 FZX  O07  C06  C04  116.52  3.000
 FZX  O08  C06  C04  115.53  3.000
 FZX  H10  C09  H9   107.29  3.000
 FZX  H10  C09  N03  109.82  3.000
 FZX  H9   C09  N03  106.59  3.000
 FZX  H10  C09  C10  110.27  3.000
 FZX  H9   C09  C10  109.35  3.000
 FZX  N03  C09  C10  113.29  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
 FZX  CONST_01  C14  C15  C10  C11     0.00   0.0  0
 FZX  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 FZX  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 FZX  CONST_04  C13  C14  C15  C10     0.00   0.0  0
 FZX  CONST_05  C15  C10  C11  C12     0.00   0.0  0
 FZX  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 FZX  CONST_07  N03  C04  N05  C01     0.00   0.0  0
 FZX  CONST_08  C04  N03  C02  C01     0.00   0.0  0
 FZX  CONST_09  C04  N05  C01  C02     0.00   0.0  0
 FZX  CONST_10  N05  C04  N03  C02     0.00   0.0  0
 FZX  CONST_11  N05  C01  C02  N03     0.00   0.0  0
 FZX  CONST_12  C09  C10  C11  C12   180.00   0.0  0
 FZX  CONST_13  C09  C10  C15  C14   180.00   0.0  0
 FZX  CONST_14  C06  C04  N05  C01   180.00   0.0  0
 FZX  CONST_15  C09  N03  C02  C01   180.00   0.0  0
 FZX  CONST_16  C06  C04  N03  C02   180.00   0.0  0
 FZX  CONST_17  C09  N03  C04  N05   180.00   0.0  0
 FZX  CONST_18  H5   C15  C10  C11   180.00   0.0  0
 FZX  CONST_19  H3   C13  C12  C11   180.00   0.0  0
 FZX  CONST_20  H2   C12  C11  C10   180.00   0.0  0
 FZX  CONST_21  H4   C14  C15  C10   180.00   0.0  0
 FZX  CONST_22  H1   C11  C12  C13   180.00   0.0  0
 FZX  CONST_23  H6   C01  C02  N03   180.00   0.0  0
 FZX  CONST_24  H7   C02  N03  C04   180.00   0.0  0
 FZX  Var_01    N03  C09  C10  C11    34.35  30.0  2
 FZX  Var_02    C02  N03  C09  C10  -102.68  30.0  1
 FZX  Var_03    O08  C06  C04  N03  -173.88  30.0  2

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
 FZX  plan-1  C01  0.020
 FZX  plan-1  C02  0.020
 FZX  plan-1  N03  0.020
 FZX  plan-1  C04  0.020
 FZX  plan-1  N05  0.020
 FZX  plan-1  C06  0.020
 FZX  plan-1  C09  0.020
 FZX  plan-1  H6   0.020
 FZX  plan-1  H7   0.020
 FZX  plan-2  C11  0.020
 FZX  plan-2  C10  0.020
 FZX  plan-2  C12  0.020
 FZX  plan-2  C13  0.020
 FZX  plan-2  C14  0.020
 FZX  plan-2  C15  0.020
 FZX  plan-2  C09  0.020
 FZX  plan-2  H1   0.020
 FZX  plan-2  H2   0.020
 FZX  plan-2  H3   0.020
 FZX  plan-2  H4   0.020
 FZX  plan-2  H5   0.020
 FZX  plan-3  C04  0.020
 FZX  plan-3  C06  0.020
 FZX  plan-3  O07  0.020
 FZX  plan-3  O08  0.020

