# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 02:55:36 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: 1-[3-(4-chlorophenyl)propyl]imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CCCn2ccnc2)cc1
#
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
 FZ3  FZ3  1-[3-(4-chlorophenyl)propyl]imidazole  ligand  28  15  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FZ3
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
 FZ3  CL1  CL  CL    0  -0.136  9.6321  -12.2849  -23.9973
 FZ3  C01  C   CR6   0  -0.059  8.2655  -11.9610  -22.9774
 FZ3  C02  C   CR16  0  -0.194  8.0698  -12.7219  -21.8367
 FZ3  C03  C   CR16  0  -0.320  6.9729  -12.4554  -21.0290
 FZ3  C04  C   CR6   0   0.147  6.0702  -11.4441  -21.3428
 FZ3  C05  C   CR16  0  -0.311  6.2944  -10.6970  -22.4974
 FZ3  C06  C   CR16  0  -0.196  7.3843  -10.9462  -23.3179
 FZ3  C07  C   CH2   0  -0.516  4.9105  -11.1372  -20.4389
 FZ3  C08  C   CH2   0  -0.428  5.2002   -9.9441  -19.5289
 FZ3  C09  C   CH2   0  -0.298  4.0370   -9.6704  -18.5855
 FZ3  N10  N   NR5   0  -0.399  4.2982   -8.5571  -17.6956
 FZ3  C11  C   CR15  0  -0.109  4.2431   -7.2288  -18.0111
 FZ3  C12  C   CR15  0  -0.219  4.6353   -6.5671  -16.8821
 FZ3  N13  N   N     0  -0.457  4.9325   -7.4590  -15.8914
 FZ3  C14  C   CR15  0   0.093  4.7227   -8.6391  -16.4174
 FZ3  H1   H   HCR6  0   0.277  8.7597  -13.5133  -21.5766
 FZ3  H2   H   HCR6  0   0.259  6.8222  -13.0536  -20.1384
 FZ3  H3   H   HCR6  0   0.259  5.6054   -9.9058  -22.7694
 FZ3  H4   H   HCR6  0   0.277  7.5390  -10.3575  -24.2120
 FZ3  H5   H   HCH2  0   0.251  4.0174  -10.9323  -21.0354
 FZ3  H6   H   HCH2  0   0.249  4.6824  -12.0138  -19.8272
 FZ3  H7   H   HCH2  0   0.244  6.1025  -10.1362  -18.9424
 FZ3  H8   H   HCH2  0   0.244  5.3991   -9.0571  -20.1364
 FZ3  H9   H   HCH2  0   0.265  3.1261   -9.4597  -19.1474
 FZ3  H10  H   HCH2  0   0.265  3.8373  -10.5459  -17.9665
 FZ3  H11  H   HCR5  0   0.287  3.9283   -6.8790  -18.9804
 FZ3  H12  H   HCR5  0   0.249  4.7108   -5.5008  -16.7334
 FZ3  H13  H   HCR5  0   0.277  4.8564   -9.5887  -15.9200

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
 FZ3  CL1  C01  single    1.736  0.020  1.736
 FZ3  C06  C01  aromatic  1.386  0.020  1.386
 FZ3  C06  C05  aromatic  1.387  0.020  1.387
 FZ3  C01  C02  aromatic  1.385  0.020  1.385
 FZ3  C05  C04  aromatic  1.393  0.020  1.393
 FZ3  C02  C03  aromatic  1.388  0.020  1.388
 FZ3  C04  C03  aromatic  1.391  0.020  1.391
 FZ3  C04  C07  single    1.502  0.020  1.502
 FZ3  C07  C08  single    1.528  0.020  1.528
 FZ3  C08  C09  single    1.522  0.020  1.522
 FZ3  C09  N10  single    1.449  0.020  1.449
 FZ3  C11  N10  aromatic  1.366  0.020  1.366
 FZ3  C11  C12  aromatic  1.366  0.020  1.366
 FZ3  N10  C14  aromatic  1.349  0.020  1.349
 FZ3  C12  N13  aromatic  1.366  0.020  1.366
 FZ3  C14  N13  aromatic  1.309  0.020  1.309
 FZ3  C02  H1   single    0.930  0.020  1.080
 FZ3  C03  H2   single    0.930  0.020  1.080
 FZ3  C05  H3   single    0.930  0.020  1.080
 FZ3  C06  H4   single    0.930  0.020  1.080
 FZ3  C07  H5   single    0.970  0.020  1.090
 FZ3  C07  H6   single    0.970  0.020  1.090
 FZ3  C08  H7   single    0.970  0.020  1.090
 FZ3  C08  H8   single    0.970  0.020  1.090
 FZ3  C09  H9   single    0.970  0.020  1.090
 FZ3  C09  H10  single    0.970  0.020  1.090
 FZ3  C11  H11  single    0.930  0.020  1.080
 FZ3  C12  H12  single    0.930  0.020  1.080
 FZ3  C14  H13  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
 FZ3  C06  C01  C02  120.96  3.000
 FZ3  C02  C01  CL1  119.52  3.000
 FZ3  C06  C01  CL1  119.52  3.000
 FZ3  H1   C02  C03  120.31  3.000
 FZ3  H1   C02  C01  120.65  3.000
 FZ3  C03  C02  C01  119.04  3.000
 FZ3  H2   C03  C04  119.76  3.000
 FZ3  H2   C03  C02  118.84  3.000
 FZ3  C04  C03  C02  121.40  3.000
 FZ3  C07  C04  C05  120.89  3.000
 FZ3  C07  C04  C03  120.91  3.000
 FZ3  C05  C04  C03  118.18  3.000
 FZ3  H3   C05  C06  118.83  3.000
 FZ3  H3   C05  C04  119.81  3.000
 FZ3  C06  C05  C04  121.36  3.000
 FZ3  H4   C06  C05  120.24  3.000
 FZ3  H4   C06  C01  120.70  3.000
 FZ3  C05  C06  C01  119.06  3.000
 FZ3  H6   C07  H5   106.57  3.000
 FZ3  H6   C07  C08  109.42  3.000
 FZ3  H5   C07  C08  109.48  3.000
 FZ3  H6   C07  C04  109.52  3.000
 FZ3  H5   C07  C04  109.92  3.000
 FZ3  C08  C07  C04  111.81  3.000
 FZ3  H8   C08  H7   106.89  3.000
 FZ3  H8   C08  C09  109.72  3.000
 FZ3  H7   C08  C09  109.25  3.000
 FZ3  H8   C08  C07  109.69  3.000
 FZ3  H7   C08  C07  109.80  3.000
 FZ3  C09  C08  C07  111.38  3.000
 FZ3  H10  C09  H9   107.13  3.000
 FZ3  H10  C09  N10  107.53  3.000
 FZ3  H9   C09  N10  108.57  3.000
 FZ3  H10  C09  C08  110.32  3.000
 FZ3  H9   C09  C08  110.70  3.000
 FZ3  N10  C09  C08  112.39  3.000
 FZ3  C14  N10  C11  106.89  3.000
 FZ3  C14  N10  C09  126.28  3.000
 FZ3  C11  N10  C09  126.72  3.000
 FZ3  H11  C11  C12  132.07  3.000
 FZ3  H11  C11  N10  122.35  3.000
 FZ3  C12  C11  N10  105.57  3.000
 FZ3  H12  C12  N13  122.01  3.000
 FZ3  H12  C12  C11  127.77  3.000
 FZ3  N13  C12  C11  110.22  3.000
 FZ3  C14  N13  C12  105.21  3.000
 FZ3  H13  C14  N13  125.99  3.000
 FZ3  H13  C14  N10  121.90  3.000
 FZ3  N13  C14  N10  112.10  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
 FZ3  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 FZ3  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 FZ3  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 FZ3  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 FZ3  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 FZ3  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 FZ3  CONST_07  N13  C12  C11  N10     0.00   0.0  0
 FZ3  CONST_08  C12  N13  C14  N10     0.00   0.0  0
 FZ3  CONST_09  N13  C14  N10  C11     0.00   0.0  0
 FZ3  CONST_10  C14  N13  C12  C11     0.00   0.0  0
 FZ3  CONST_11  C14  N10  C11  C12     0.00   0.0  0
 FZ3  CONST_12  C05  C06  C01  CL1   180.00   0.0  0
 FZ3  CONST_13  C03  C02  C01  CL1   180.00   0.0  0
 FZ3  CONST_14  C07  C04  C03  C02   180.00   0.0  0
 FZ3  CONST_15  C07  C04  C05  C06   180.00   0.0  0
 FZ3  CONST_16  C12  C11  N10  C09   180.00   0.0  0
 FZ3  CONST_17  N13  C14  N10  C09   180.00   0.0  0
 FZ3  CONST_18  H3   C05  C06  C01   180.00   0.0  0
 FZ3  CONST_19  H2   C03  C02  C01   180.00   0.0  0
 FZ3  CONST_20  H4   C06  C01  C02   180.00   0.0  0
 FZ3  CONST_21  H1   C02  C03  C04   180.00   0.0  0
 FZ3  CONST_22  H12  C12  C11  N10   180.00   0.0  0
 FZ3  CONST_23  H13  C14  N10  C11   180.00   0.0  0
 FZ3  CONST_24  H11  C11  C12  N13   180.00   0.0  0
 FZ3  Var_01    C08  C07  C04  C03    98.62  30.0  2
 FZ3  Var_02    C11  N10  C09  C08    77.12  30.0  2
 FZ3  Var_03    C09  C08  C07  C04  -178.12  30.0  3
 FZ3  Var_04    N10  C09  C08  C07   178.98  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
 FZ3  plan-1  C09  0.020
 FZ3  plan-1  N10  0.020
 FZ3  plan-1  C11  0.020
 FZ3  plan-1  C12  0.020
 FZ3  plan-1  N13  0.020
 FZ3  plan-1  C14  0.020
 FZ3  plan-1  H11  0.020
 FZ3  plan-1  H12  0.020
 FZ3  plan-1  H13  0.020
 FZ3  plan-2  CL1  0.020
 FZ3  plan-2  C01  0.020
 FZ3  plan-2  C02  0.020
 FZ3  plan-2  C03  0.020
 FZ3  plan-2  C04  0.020
 FZ3  plan-2  C05  0.020
 FZ3  plan-2  C06  0.020
 FZ3  plan-2  C07  0.020
 FZ3  plan-2  H1   0.020
 FZ3  plan-2  H2   0.020
 FZ3  plan-2  H3   0.020
 FZ3  plan-2  H4   0.020

