# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:36:12 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1Cn2cc(nc2C1)c3ccccc3
#
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
 FZM  FZM  2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole  ligand  26  14  .  2021-08-09  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FZM
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
 FZM  C12  C  CR16  0  -0.235   3.6457  -1.1474   0.0072
 FZM  C13  C  CR16  0  -0.238   3.5526   1.2480   0.0330
 FZM  C14  C  CR16  0  -0.275   4.3009   0.0783   0.0274
 FZM  C11  C  CR16  0  -0.341   2.2610  -1.2019  -0.0077
 FZM  C10  C  CR16  0  -0.313   2.1664   1.1950   0.0195
 FZM  N01  N  N     0  -0.494  -0.7203   1.0727  -0.0349
 FZM  C02  C  CR5   0   0.119   0.0358  -0.0759  -0.0161
 FZM  N03  N  N     0  -0.436  -2.0465  -0.6798  -0.0062
 FZM  C04  C  CR55  0   0.462  -1.9590   0.6612  -0.0316
 FZM  C05  C  CR15  0  -0.112  -0.7846  -1.1838  -0.0052
 FZM  C06  C  CR6   0   0.041   1.4971  -0.0310  -0.0010
 FZM  C07  C  CH2   0  -0.268  -3.4021  -1.1882  -0.0611
 FZM  C08  C  CH2   0  -0.542  -3.3158   1.2744  -0.0939
 FZM  C09  C  CH2   0  -0.489  -4.2180   0.0760   0.2721
 FZM  H1   H  HCR6  0   0.255   4.2170  -2.0668   0.0018
 FZM  H2   H  HCR6  0   0.253   4.0501   2.2095   0.0490
 FZM  H3   H  HCR6  0   0.253   5.3821   0.1198   0.0375
 FZM  H4   H  HCR6  0   0.241   1.7744  -2.1696  -0.0255
 FZM  H5   H  HCR6  0   0.247   1.5914   2.1118   0.0254
 FZM  H7   H  HCR5  0   0.285  -0.5800  -2.2408   0.0150
 FZM  H8   H  HCH2  0   0.261  -3.6184  -1.5722  -1.0595
 FZM  H9   H  HCH2  0   0.271  -3.4361   2.1124   0.5915
 FZM  H10  H  HCH2  0   0.262  -5.1673   0.0906  -0.2590
 FZM  H6   H  HCH2  0   0.268  -3.5523  -1.9915   0.6577
 FZM  H11  H  HCH2  0   0.266  -3.5234   1.6424  -1.1022
 FZM  H12  H  HCH2  0   0.260  -4.4354   0.0955   1.3401

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
 FZM  C09  C07  single    1.541  0.020  1.541
 FZM  C09  C08  single    1.544  0.020  1.544
 FZM  C07  N03  single    1.449  0.020  1.449
 FZM  C08  C04  single    1.490  0.020  1.490
 FZM  N03  C04  aromatic  1.344  0.020  1.344
 FZM  N03  C05  aromatic  1.359  0.020  1.359
 FZM  C04  N01  aromatic  1.305  0.020  1.305
 FZM  C05  C02  aromatic  1.379  0.020  1.379
 FZM  N01  C02  aromatic  1.375  0.020  1.375
 FZM  C02  C06  single    1.462  0.020  1.462
 FZM  C10  C06  aromatic  1.397  0.020  1.397
 FZM  C10  C13  aromatic  1.387  0.020  1.387
 FZM  C06  C11  aromatic  1.398  0.020  1.398
 FZM  C13  C14  aromatic  1.389  0.020  1.389
 FZM  C11  C12  aromatic  1.386  0.020  1.386
 FZM  C14  C12  aromatic  1.390  0.020  1.390
 FZM  C12  H1   single    0.930  0.020  1.080
 FZM  C13  H2   single    0.930  0.020  1.080
 FZM  C14  H3   single    0.930  0.020  1.080
 FZM  C11  H4   single    0.930  0.020  1.080
 FZM  C10  H5   single    0.930  0.020  1.080
 FZM  C05  H7   single    0.930  0.020  1.080
 FZM  C07  H8   single    0.970  0.020  1.090
 FZM  C08  H9   single    0.970  0.020  1.090
 FZM  C09  H10  single    0.970  0.020  1.090
 FZM  C07  H6   single    0.970  0.020  1.090
 FZM  C08  H11  single    0.970  0.020  1.090
 FZM  C09  H12  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
 FZM  H1   C12  C11  119.60  3.000
 FZM  H1   C12  C14  120.02  3.000
 FZM  C11  C12  C14  120.38  3.000
 FZM  H2   C13  C10  119.55  3.000
 FZM  H2   C13  C14  120.04  3.000
 FZM  C10  C13  C14  120.41  3.000
 FZM  H3   C14  C13  120.40  3.000
 FZM  H3   C14  C12  120.33  3.000
 FZM  C13  C14  C12  119.27  3.000
 FZM  H4   C11  C06  120.19  3.000
 FZM  H4   C11  C12  118.95  3.000
 FZM  C06  C11  C12  120.87  3.000
 FZM  H5   C10  C06  119.27  3.000
 FZM  H5   C10  C13  119.90  3.000
 FZM  C06  C10  C13  120.82  3.000
 FZM  C04  N01  C02  104.98  3.000
 FZM  C06  C02  C05  128.26  3.000
 FZM  C06  C02  N01  121.60  3.000
 FZM  C05  C02  N01  110.13  3.000
 FZM  C07  N03  C05  137.63  3.000
 FZM  C05  N03  C04  108.04  3.000
 FZM  C07  N03  C04  114.22  3.000
 FZM  C08  C04  N03  110.62  3.000
 FZM  N03  C04  N01  112.11  3.000
 FZM  C08  C04  N01  137.24  3.000
 FZM  H7   C05  N03  122.72  3.000
 FZM  H7   C05  C02  132.53  3.000
 FZM  N03  C05  C02  104.75  3.000
 FZM  C02  C06  C10  120.39  3.000
 FZM  C10  C06  C11  118.25  3.000
 FZM  C02  C06  C11  121.36  3.000
 FZM  H6   C07  H8   108.49  3.000
 FZM  H6   C07  C09  112.93  3.000
 FZM  H8   C07  C09  112.42  3.000
 FZM  H6   C07  N03  111.29  3.000
 FZM  H8   C07  N03  110.09  3.000
 FZM  C09  C07  N03  101.50  3.000
 FZM  H11  C08  H9   107.48  3.000
 FZM  H11  C08  C09  111.65  3.000
 FZM  H9   C08  C09  112.54  3.000
 FZM  H11  C08  C04  110.48  3.000
 FZM  H9   C08  C04  113.01  3.000
 FZM  C09  C08  C04  101.69  3.000
 FZM  H12  C09  H10  107.70  3.000
 FZM  H12  C09  C08  109.56  3.000
 FZM  H10  C09  C08  112.57  3.000
 FZM  H12  C09  C07  109.39  3.000
 FZM  H10  C09  C07  111.56  3.000
 FZM  C08  C09  C07  106.03  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
 FZM  CONST_01  C02  C06  C11  C12   180.00   0.0  0
 FZM  CONST_02  C10  C06  C11  C12     0.00   0.0  0
 FZM  CONST_03  C10  C13  C14  C12     0.00   0.0  0
 FZM  CONST_04  C02  C06  C10  C13   180.00   0.0  0
 FZM  CONST_05  C11  C06  C10  C13     0.00   0.0  0
 FZM  CONST_06  C11  C12  C14  C13     0.00   0.0  0
 FZM  CONST_07  C06  C10  C13  C14     0.00   0.0  0
 FZM  CONST_08  C06  C11  C12  C14     0.00   0.0  0
 FZM  CONST_09  C05  C02  C06  C11     0.00   0.0  0
 FZM  CONST_10  N01  C02  C06  C11   180.00   0.0  0
 FZM  CONST_11  C05  C02  C06  C10   180.00   0.0  0
 FZM  CONST_12  N01  C02  C06  C10     0.00   0.0  0
 FZM  CONST_13  C05  N03  C04  N01     0.00   0.0  0
 FZM  CONST_14  N03  C05  C02  N01     0.00   0.0  0
 FZM  CONST_15  C04  N03  C05  C02     0.00   0.0  0
 FZM  CONST_16  N03  C04  N01  C02     0.00   0.0  0
 FZM  CONST_17  C06  C02  C05  N03   180.00   0.0  0
 FZM  CONST_18  C05  C02  N01  C04     0.00   0.0  0
 FZM  CONST_19  C06  C02  N01  C04   180.00   0.0  0
 FZM  CONST_20  H2   C13  C14  C12   180.00   0.0  0
 FZM  CONST_21  H1   C12  C14  C13   180.00   0.0  0
 FZM  CONST_22  H5   C10  C13  C14   180.00   0.0  0
 FZM  CONST_23  H4   C11  C12  C14   180.00   0.0  0
 FZM  CONST_24  H3   C14  C12  C11   180.00   0.0  0
 FZM  CONST_25  H7   C05  C02  N01   180.00   0.0  0
 FZM  Var_01    C09  C08  C04  N01  -168.28  30.0  1
 FZM  Var_02    C08  C09  C07  N03    23.28  30.0  1
 FZM  Var_03    C07  C09  C08  C04   -22.97  30.0  1
 FZM  Var_04    C09  C07  N03  C04   -15.37  30.0  1

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
 FZM  plan-1  C12  0.020
 FZM  plan-1  C13  0.020
 FZM  plan-1  C14  0.020
 FZM  plan-1  C11  0.020
 FZM  plan-1  C10  0.020
 FZM  plan-1  C02  0.020
 FZM  plan-1  C06  0.020
 FZM  plan-1  H1   0.020
 FZM  plan-1  H2   0.020
 FZM  plan-1  H3   0.020
 FZM  plan-1  H4   0.020
 FZM  plan-1  H5   0.020
 FZM  plan-2  N01  0.020
 FZM  plan-2  C02  0.020
 FZM  plan-2  N03  0.020
 FZM  plan-2  C04  0.020
 FZM  plan-2  C05  0.020
 FZM  plan-2  C06  0.020
 FZM  plan-2  C07  0.020
 FZM  plan-2  C08  0.020
 FZM  plan-2  H7   0.020

