# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 09:33:25 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-phenyl-4,5-dihydro-1~{H}-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN=C(N1)c2ccccc2
#
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
 M3H  M3H  2-phenyl-4,5-dihydro-1~{H}-imidazole  ligand  21  11  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M3H
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
 M3H  CAA  C  CR16  0  -0.255   3.2633  -0.0488   0.0476
 M3H  CAB  C  CR16  0  -0.242   2.5811   1.1406   0.2783
 M3H  CAC  C  CR16  0  -0.240   2.5528  -1.2093  -0.2249
 M3H  CAD  C  CR16  0  -0.280   1.1968   1.1683   0.2373
 M3H  CAE  C  CR16  0  -0.298   1.1654  -1.1845  -0.2631
 M3H  CAF  C  CH2   0  -0.346  -3.0667   0.7589  -0.2622
 M3H  CAG  C  CH2   0  -0.309  -3.1176  -0.7053   0.2108
 M3H  CAJ  C  CR5   0   0.426  -0.9947   0.0525  -0.0738
 M3H  CAK  C  CR6   0   0.042   0.4763   0.0044  -0.0300
 M3H  NAH  N  N     0  -0.455  -1.6578   1.1331  -0.2299
 M3H  NAI  N  NR15  0  -0.667  -1.7310  -1.1071   0.0070
 M3H  H1   H  HCR6  0   0.262   4.3448  -0.0693   0.0788
 M3H  H2   H  HCR6  0   0.261   3.1304   2.0477   0.4943
 M3H  H3   H  HCR6  0   0.262   3.0774  -2.1366  -0.4137
 M3H  H4   H  HCR6  0   0.255   0.6653   2.0927   0.4209
 M3H  H5   H  HCR6  0   0.257   0.6265  -2.0946  -0.4947
 M3H  H7   H  HCH2  0   0.235  -3.6683   1.4239   0.3594
 M3H  H8   H  HCH2  0   0.235  -3.3985  -0.7828   1.2654
 M3H  H9   H  HCH2  0   0.240  -3.8079  -1.3167  -0.3694
 M3H  H13  H  HNR5  0   0.387  -1.3761  -1.8560   0.5822
 M3H  H6   H  HCH2  0   0.232  -3.4443   0.8572  -1.2855

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
 M3H  CAB  CAD  aromatic  1.385  0.020  1.385
 M3H  CAB  CAA  aromatic  1.390  0.020  1.390
 M3H  CAD  CAK  aromatic  1.395  0.020  1.395
 M3H  NAI  CAG  single    1.458  0.020  1.458
 M3H  NAI  CAJ  single    1.376  0.020  1.376
 M3H  CAG  CAF  single    1.540  0.020  1.540
 M3H  CAA  CAC  aromatic  1.388  0.020  1.388
 M3H  CAK  CAJ  single    1.472  0.020  1.472
 M3H  CAK  CAE  aromatic  1.394  0.020  1.394
 M3H  CAJ  NAH  double    1.277  0.020  1.277
 M3H  CAF  NAH  single    1.458  0.020  1.458
 M3H  CAC  CAE  aromatic  1.388  0.020  1.388
 M3H  CAA  H1   single    0.930  0.020  1.080
 M3H  CAB  H2   single    0.930  0.020  1.080
 M3H  CAC  H3   single    0.930  0.020  1.080
 M3H  CAD  H4   single    0.930  0.020  1.080
 M3H  CAE  H5   single    0.930  0.020  1.080
 M3H  CAF  H6   single    0.970  0.020  1.090
 M3H  CAF  H7   single    0.970  0.020  1.090
 M3H  CAG  H8   single    0.970  0.020  1.090
 M3H  CAG  H9   single    0.970  0.020  1.090
 M3H  NAI  H13  single    0.890  0.020  1.040

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
 M3H  H1   CAA  CAC  120.10  3.000
 M3H  H1   CAA  CAB  120.11  3.000
 M3H  CAC  CAA  CAB  119.78  3.000
 M3H  H2   CAB  CAD  119.76  3.000
 M3H  H2   CAB  CAA  120.07  3.000
 M3H  CAD  CAB  CAA  120.16  3.000
 M3H  H3   CAC  CAE  119.68  3.000
 M3H  H3   CAC  CAA  120.17  3.000
 M3H  CAE  CAC  CAA  120.15  3.000
 M3H  H4   CAD  CAK  119.45  3.000
 M3H  H4   CAD  CAB  120.20  3.000
 M3H  CAK  CAD  CAB  120.35  3.000
 M3H  H5   CAE  CAK  120.44  3.000
 M3H  H5   CAE  CAC  119.23  3.000
 M3H  CAK  CAE  CAC  120.32  3.000
 M3H  H7   CAF  H6   106.71  3.000
 M3H  H7   CAF  NAH  111.33  3.000
 M3H  H6   CAF  NAH  109.32  3.000
 M3H  H7   CAF  CAG  112.73  3.000
 M3H  H6   CAF  CAG  111.16  3.000
 M3H  NAH  CAF  CAG  105.62  3.000
 M3H  H9   CAG  H8   108.12  3.000
 M3H  H9   CAG  NAI  111.93  3.000
 M3H  H8   CAG  NAI  111.06  3.000
 M3H  H9   CAG  CAF  113.02  3.000
 M3H  H8   CAG  CAF  111.84  3.000
 M3H  NAI  CAG  CAF  100.82  3.000
 M3H  NAI  CAJ  NAH  116.25  3.000
 M3H  NAH  CAJ  CAK  123.36  3.000
 M3H  NAI  CAJ  CAK  120.35  3.000
 M3H  CAJ  CAK  CAE  121.12  3.000
 M3H  CAE  CAK  CAD  119.24  3.000
 M3H  CAJ  CAK  CAD  119.64  3.000
 M3H  CAJ  NAH  CAF  106.70  3.000
 M3H  H13  NAI  CAJ  118.10  3.000
 M3H  H13  NAI  CAG  117.35  3.000
 M3H  CAJ  NAI  CAG  106.55  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
 M3H  CONST_01  CAK  CAD  CAB  CAA     0.00   0.0  0
 M3H  CONST_02  CAK  CAE  CAC  CAA     0.00   0.0  0
 M3H  CONST_03  CAE  CAK  CAD  CAB     0.00   0.0  0
 M3H  CONST_04  CAE  CAC  CAA  CAB     0.00   0.0  0
 M3H  CONST_05  CAD  CAB  CAA  CAC     0.00   0.0  0
 M3H  CONST_06  CAD  CAK  CAE  CAC     0.00   0.0  0
 M3H  CONST_07  CAJ  CAK  CAD  CAB   180.00   0.0  0
 M3H  CONST_08  CAJ  CAK  CAE  CAC   180.00   0.0  0
 M3H  CONST_10  NAI  CAJ  NAH  CAF     0.00   0.0  0
 M3H  CONST_11  CAK  CAJ  NAH  CAF   180.00   0.0  0
 M3H  CONST_12  CAK  CAJ  NAI  CAG   180.00   0.0  0
 M3H  CONST_13  NAH  CAJ  NAI  CAG     0.00   0.0  0
 M3H  CONST_14  CAJ  NAH  CAF  CAG     0.00   0.0  0
 M3H  CONST_16  H4   CAD  CAB  CAA   180.00   0.0  0
 M3H  CONST_17  H5   CAE  CAC  CAA   180.00   0.0  0
 M3H  CONST_18  H3   CAC  CAA  CAB   180.00   0.0  0
 M3H  CONST_19  H2   CAB  CAA  CAC   180.00   0.0  0
 M3H  CONST_20  H1   CAA  CAB  CAD   180.00   0.0  0
 M3H  Var_01    NAI  CAJ  CAK  CAD  -163.34  30.0  2
 M3H  Var_02    H8   CAG  NAI  CAJ   -99.74  30.0  1
 M3H  Var_03    H6   CAF  NAH  CAJ  -107.65  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
 M3H  plan-1  CAA  0.020
 M3H  plan-1  CAB  0.020
 M3H  plan-1  CAC  0.020
 M3H  plan-1  CAD  0.020
 M3H  plan-1  CAE  0.020
 M3H  plan-1  CAJ  0.020
 M3H  plan-1  CAK  0.020
 M3H  plan-1  H1   0.020
 M3H  plan-1  H2   0.020
 M3H  plan-1  H3   0.020
 M3H  plan-1  H4   0.020
 M3H  plan-1  H5   0.020
 M3H  plan-2  CAF  0.020
 M3H  plan-2  CAG  0.020
 M3H  plan-2  CAJ  0.020
 M3H  plan-2  CAK  0.020
 M3H  plan-2  NAH  0.020
 M3H  plan-2  NAI  0.020
 M3H  plan-2  H13  0.020

