# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:10:58 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: 1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4
#
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
 CL6  CL6  1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole  ligand  42  25  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CL6
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
 CL6  CLAY  CL  CL    0  -0.098   2.1602  -4.2488   3.9750
 CL6  CAX   C   CR6   0  -0.099   3.1903  -3.1608   4.8483
 CL6  CAV   C   CR16  0  -0.198   4.2849  -3.7262   5.4842
 CL6  CAT   C   CR16  0  -0.272   5.1583  -2.9269   6.2037
 CL6  CAS   C   CR16  0  -0.225   4.9244  -1.5654   6.2804
 CL6  CAU   C   CR16  0  -0.313   3.8272  -1.0120   5.6358
 CL6  CAW   C   CR6   0   0.174   2.9348  -1.7854   4.8981
 CL6  CAR   C   CT    0  -0.036   1.7063  -1.1579   4.2187
 CL6  CAC   C   CR6   0   0.111   1.8140  -1.1871   2.6873
 CL6  CAE   C   CR16  0  -0.278   0.8398  -0.5261   1.9343
 CL6  CAF   C   CR16  0  -0.250   0.9136  -0.4782   0.5527
 CL6  CAD   C   CR16  0  -0.259   1.9802  -1.0737  -0.1101
 CL6  CAB   C   CR16  0  -0.245   2.9699  -1.7008   0.6276
 CL6  CAA   C   CR16  0  -0.296   2.8892  -1.7533   2.0151
 CL6  NAO   N   NR5   0  -0.432   1.6231   0.2754   4.5664
 CL6  CAM   C   CR15  0   0.091   2.3712   1.2500   3.9862
 CL6  NAN   N   N     0  -0.441   2.1670   2.4187   4.5297
 CL6  CAQ   C   CR15  0  -0.219   1.2440   2.2032   5.5136
 CL6  CAP   C   CR15  0  -0.102   0.8968   0.8860   5.5583
 CL6  CAL   C   CR6   0   0.126   0.4568  -1.8656   4.7767
 CL6  CAK   C   CR16  0  -0.307  -0.6010  -2.2970   3.9860
 CL6  CAI   C   CR16  0  -0.242  -1.7004  -2.9306   4.5510
 CL6  CAG   C   CR16  0  -0.262  -1.7612  -3.1486   5.9182
 CL6  CAH   C   CR16  0  -0.248  -0.7050  -2.7337   6.7176
 CL6  CAJ   C   CR16  0  -0.275   0.3927  -2.1067   6.1500
 CL6  HAV   H   HCR6  0   0.282   4.4514  -4.7927   5.4159
 CL6  HAT   H   HCR6  0   0.271   6.0100  -3.3729   6.6991
 CL6  HAS   H   HCR6  0   0.267   5.5884  -0.9248   6.8445
 CL6  HAU   H   HCR6  0   0.274   3.6720   0.0527   5.7327
 CL6  HAE   H   HCR6  0   0.278   0.0166  -0.0253   2.4289
 CL6  HAF   H   HCR6  0   0.261   0.1414   0.0349  -0.0052
 CL6  HAD   H   HCR6  0   0.260   2.0440  -1.0337  -1.1897
 CL6  HAB   H   HCR6  0   0.260   3.8198  -2.1492   0.1301
 CL6  HAA   H   HCR6  0   0.266   3.6999  -2.2219   2.5541
 CL6  HAM   H   HCR5  0   0.292   3.0517   1.0521   3.1726
 CL6  HAQ   H   HCR5  0   0.254   0.8692   3.0025   6.1342
 CL6  HAP   H   HCR5  0   0.306   0.1975   0.3665   6.1873
 CL6  HAK   H   HCR6  0   0.273  -0.5769  -2.1754   2.9135
 CL6  HAI   H   HCR6  0   0.259  -2.5075  -3.2625   3.9109
 CL6  HAG   H   HCR6  0   0.259  -2.6178  -3.6434   6.3566
 CL6  HAH   H   HCR6  0   0.260  -0.7288  -2.9031   7.7862
 CL6  HAJ   H   HCR6  0   0.272   1.2087  -1.8068   6.7961

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
 CL6  CLAY  CAX  single    1.734  0.020  1.734
 CL6  CAX   CAV  aromatic  1.386  0.020  1.386
 CL6  CAX   CAW  aromatic  1.400  0.020  1.400
 CL6  CAV   CAT  aromatic  1.385  0.020  1.385
 CL6  CAV   HAV  single    0.930  0.020  1.080
 CL6  CAT   CAS  aromatic  1.384  0.020  1.384
 CL6  CAT   HAT  single    0.930  0.020  1.080
 CL6  CAS   CAU  aromatic  1.388  0.020  1.388
 CL6  CAS   HAS  single    0.930  0.020  1.080
 CL6  CAU   CAW  aromatic  1.392  0.020  1.392
 CL6  CAU   HAU  single    0.930  0.020  1.080
 CL6  CAW   CAR  single    1.538  0.020  1.538
 CL6  CAR   CAL  single    1.541  0.020  1.541
 CL6  CAR   CAC  single    1.535  0.020  1.535
 CL6  CAR   NAO  single    1.477  0.020  1.477
 CL6  CAC   CAA  aromatic  1.389  0.020  1.389
 CL6  CAC   CAE  aromatic  1.398  0.020  1.398
 CL6  CAE   CAF  aromatic  1.384  0.020  1.384
 CL6  CAE   HAE  single    0.930  0.020  1.080
 CL6  CAF   CAD  aromatic  1.390  0.020  1.390
 CL6  CAF   HAF  single    0.930  0.020  1.080
 CL6  CAD   CAB  aromatic  1.385  0.020  1.385
 CL6  CAD   HAD  single    0.930  0.020  1.080
 CL6  CAB   CAA  aromatic  1.391  0.020  1.391
 CL6  CAB   HAB  single    0.930  0.020  1.080
 CL6  CAA   HAA  single    0.930  0.020  1.080
 CL6  NAO   CAP  aromatic  1.373  0.020  1.373
 CL6  NAO   CAM  aromatic  1.359  0.020  1.359
 CL6  CAM   NAN  aromatic  1.305  0.020  1.305
 CL6  CAM   HAM  single    0.930  0.020  1.080
 CL6  NAN   CAQ  aromatic  1.366  0.020  1.366
 CL6  CAQ   CAP  aromatic  1.363  0.020  1.363
 CL6  CAQ   HAQ  single    0.930  0.020  1.080
 CL6  CAP   HAP  single    0.930  0.020  1.080
 CL6  CAL   CAK  aromatic  1.389  0.020  1.389
 CL6  CAL   CAJ  aromatic  1.396  0.020  1.396
 CL6  CAK   CAI  aromatic  1.389  0.020  1.389
 CL6  CAK   HAK  single    0.930  0.020  1.080
 CL6  CAI   CAG  aromatic  1.386  0.020  1.386
 CL6  CAI   HAI  single    0.930  0.020  1.080
 CL6  CAG   CAH  aromatic  1.388  0.020  1.388
 CL6  CAG   HAG  single    0.930  0.020  1.080
 CL6  CAH   CAJ  aromatic  1.386  0.020  1.386
 CL6  CAH   HAH  single    0.930  0.020  1.080
 CL6  CAJ   HAJ  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
 CL6  CAW  CAX  CAV   121.90  3.000
 CL6  CAW  CAX  CLAY  121.73  3.000
 CL6  CAV  CAX  CLAY  116.36  3.000
 CL6  HAV  CAV  CAT   120.31  3.000
 CL6  HAV  CAV  CAX   119.65  3.000
 CL6  CAT  CAV  CAX   120.04  3.000
 CL6  HAT  CAT  CAS   120.91  3.000
 CL6  HAT  CAT  CAV   119.76  3.000
 CL6  CAS  CAT  CAV   119.34  3.000
 CL6  HAS  CAS  CAU   119.44  3.000
 CL6  HAS  CAS  CAT   120.53  3.000
 CL6  CAU  CAS  CAT   120.03  3.000
 CL6  HAU  CAU  CAW   120.19  3.000
 CL6  HAU  CAU  CAS   117.71  3.000
 CL6  CAW  CAU  CAS   122.10  3.000
 CL6  CAR  CAW  CAU   121.29  3.000
 CL6  CAR  CAW  CAX   122.08  3.000
 CL6  CAU  CAW  CAX   116.59  3.000
 CL6  CAL  CAR  NAO   108.35  3.000
 CL6  NAO  CAR  CAC   104.90  3.000
 CL6  CAL  CAR  CAC   114.16  3.000
 CL6  NAO  CAR  CAW   109.69  3.000
 CL6  CAC  CAR  CAW   112.13  3.000
 CL6  CAL  CAR  CAW   107.49  3.000
 CL6  CAA  CAC  CAE   118.15  3.000
 CL6  CAE  CAC  CAR   118.65  3.000
 CL6  CAA  CAC  CAR   123.02  3.000
 CL6  HAE  CAE  CAF   118.71  3.000
 CL6  HAE  CAE  CAC   120.16  3.000
 CL6  CAF  CAE  CAC   121.12  3.000
 CL6  HAF  CAF  CAD   120.33  3.000
 CL6  HAF  CAF  CAE   119.53  3.000
 CL6  CAD  CAF  CAE   120.14  3.000
 CL6  HAD  CAD  CAB   120.40  3.000
 CL6  HAD  CAD  CAF   120.34  3.000
 CL6  CAB  CAD  CAF   119.25  3.000
 CL6  HAB  CAB  CAA   119.25  3.000
 CL6  HAB  CAB  CAD   120.28  3.000
 CL6  CAA  CAB  CAD   120.47  3.000
 CL6  HAA  CAA  CAB   118.07  3.000
 CL6  HAA  CAA  CAC   121.08  3.000
 CL6  CAB  CAA  CAC   120.83  3.000
 CL6  CAP  NAO  CAM   106.31  3.000
 CL6  CAM  NAO  CAR   124.37  3.000
 CL6  CAP  NAO  CAR   129.16  3.000
 CL6  HAM  CAM  NAN   125.25  3.000
 CL6  HAM  CAM  NAO   122.52  3.000
 CL6  NAN  CAM  NAO   112.23  3.000
 CL6  CAQ  NAN  CAM   105.33  3.000
 CL6  HAQ  CAQ  CAP   127.48  3.000
 CL6  HAQ  CAQ  NAN   122.14  3.000
 CL6  CAP  CAQ  NAN   110.38  3.000
 CL6  HAP  CAP  CAQ   130.71  3.000
 CL6  HAP  CAP  NAO   123.53  3.000
 CL6  CAQ  CAP  NAO   105.75  3.000
 CL6  CAJ  CAL  CAK   118.12  3.000
 CL6  CAJ  CAL  CAR   118.22  3.000
 CL6  CAK  CAL  CAR   123.65  3.000
 CL6  HAK  CAK  CAI   118.23  3.000
 CL6  HAK  CAK  CAL   120.89  3.000
 CL6  CAI  CAK  CAL   120.85  3.000
 CL6  HAI  CAI  CAG   120.17  3.000
 CL6  HAI  CAI  CAK   119.31  3.000
 CL6  CAG  CAI  CAK   120.51  3.000
 CL6  HAG  CAG  CAH   120.38  3.000
 CL6  HAG  CAG  CAI   120.42  3.000
 CL6  CAH  CAG  CAI   119.20  3.000
 CL6  HAH  CAH  CAJ   119.52  3.000
 CL6  HAH  CAH  CAG   120.34  3.000
 CL6  CAJ  CAH  CAG   120.14  3.000
 CL6  HAJ  CAJ  CAH   118.53  3.000
 CL6  HAJ  CAJ  CAL   120.30  3.000
 CL6  CAH  CAJ  CAL   121.17  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
 CL6  CONST_01  CAS  CAT  CAV  CAX      0.00   0.0  0
 CL6  CONST_02  CAS  CAU  CAW  CAX      0.00   0.0  0
 CL6  CONST_03  CAU  CAW  CAX  CAV      0.00   0.0  0
 CL6  CONST_04  CAU  CAS  CAT  CAV      0.00   0.0  0
 CL6  CONST_05  CAW  CAX  CAV  CAT      0.00   0.0  0
 CL6  CONST_06  CAW  CAU  CAS  CAT      0.00   0.0  0
 CL6  CONST_07  CAD  CAB  CAA  CAC      0.00   0.0  0
 CL6  CONST_08  CAD  CAF  CAE  CAC      0.00   0.0  0
 CL6  CONST_09  CAB  CAA  CAC  CAE      0.00   0.0  0
 CL6  CONST_10  CAB  CAD  CAF  CAE      0.00   0.0  0
 CL6  CONST_11  CAA  CAC  CAE  CAF      0.00   0.0  0
 CL6  CONST_12  CAA  CAB  CAD  CAF      0.00   0.0  0
 CL6  CONST_13  NAN  CAQ  CAP  NAO      0.00   0.0  0
 CL6  CONST_14  CAQ  NAN  CAM  NAO      0.00   0.0  0
 CL6  CONST_15  CAQ  CAP  NAO  CAM      0.00   0.0  0
 CL6  CONST_16  CAP  CAQ  NAN  CAM      0.00   0.0  0
 CL6  CONST_17  CAP  NAO  CAM  NAN      0.00   0.0  0
 CL6  CONST_18  CAG  CAI  CAK  CAL      0.00   0.0  0
 CL6  CONST_19  CAG  CAH  CAJ  CAL      0.00   0.0  0
 CL6  CONST_20  CAH  CAJ  CAL  CAK      0.00   0.0  0
 CL6  CONST_21  CAH  CAG  CAI  CAK      0.00   0.0  0
 CL6  CONST_22  CAJ  CAL  CAK  CAI      0.00   0.0  0
 CL6  CONST_23  CAJ  CAH  CAG  CAI      0.00   0.0  0
 CL6  CONST_24  CAT  CAV  CAX  CLAY   180.00   0.0  0
 CL6  CONST_25  CAU  CAW  CAX  CLAY   180.00   0.0  0
 CL6  CONST_26  CAR  CAW  CAX  CAV    180.00   0.0  0
 CL6  CONST_27  CAR  CAW  CAU  CAS    180.00   0.0  0
 CL6  CONST_28  CAI  CAK  CAL  CAR    180.00   0.0  0
 CL6  CONST_29  CAH  CAJ  CAL  CAR    180.00   0.0  0
 CL6  CONST_30  CAB  CAA  CAC  CAR    180.00   0.0  0
 CL6  CONST_31  CAF  CAE  CAC  CAR    180.00   0.0  0
 CL6  CONST_32  CAQ  CAP  NAO  CAR    180.00   0.0  0
 CL6  CONST_33  NAN  CAM  NAO  CAR    180.00   0.0  0
 CL6  CONST_34  HAT  CAT  CAV  CAX    180.00   0.0  0
 CL6  CONST_35  HAU  CAU  CAW  CAX    180.00   0.0  0
 CL6  CONST_36  HAS  CAS  CAT  CAV    180.00   0.0  0
 CL6  CONST_37  HAV  CAV  CAT  CAS    180.00   0.0  0
 CL6  CONST_38  HAB  CAB  CAA  CAC    180.00   0.0  0
 CL6  CONST_39  HAF  CAF  CAE  CAC    180.00   0.0  0
 CL6  CONST_40  HAA  CAA  CAC  CAE    180.00   0.0  0
 CL6  CONST_41  HAD  CAD  CAF  CAE    180.00   0.0  0
 CL6  CONST_42  HAE  CAE  CAF  CAD    180.00   0.0  0
 CL6  CONST_43  HAQ  CAQ  CAP  NAO    180.00   0.0  0
 CL6  CONST_44  HAP  CAP  NAO  CAM    180.00   0.0  0
 CL6  CONST_45  HAM  CAM  NAN  CAQ    180.00   0.0  0
 CL6  CONST_46  HAI  CAI  CAK  CAL    180.00   0.0  0
 CL6  CONST_47  HAH  CAH  CAJ  CAL    180.00   0.0  0
 CL6  CONST_48  HAJ  CAJ  CAL  CAK    180.00   0.0  0
 CL6  CONST_49  HAG  CAG  CAI  CAK    180.00   0.0  0
 CL6  CONST_50  HAK  CAK  CAI  CAG    180.00   0.0  0
 CL6  Var_01    CAL  CAR  CAW  CAX     56.15  30.0  2
 CL6  Var_02    CAK  CAL  CAR  CAW   -135.52  30.0  2
 CL6  Var_03    CAA  CAC  CAR  CAW      1.65  30.0  2
 CL6  Var_04    CAP  NAO  CAR  CAW    -95.67  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
 CL6  plan-1  CAR   0.020
 CL6  plan-1  NAO   0.020
 CL6  plan-1  CAM   0.020
 CL6  plan-1  NAN   0.020
 CL6  plan-1  CAQ   0.020
 CL6  plan-1  CAP   0.020
 CL6  plan-1  HAM   0.020
 CL6  plan-1  HAQ   0.020
 CL6  plan-1  HAP   0.020
 CL6  plan-2  CLAY  0.020
 CL6  plan-2  CAX   0.020
 CL6  plan-2  CAV   0.020
 CL6  plan-2  CAT   0.020
 CL6  plan-2  CAS   0.020
 CL6  plan-2  CAU   0.020
 CL6  plan-2  CAW   0.020
 CL6  plan-2  CAR   0.020
 CL6  plan-2  HAV   0.020
 CL6  plan-2  HAT   0.020
 CL6  plan-2  HAS   0.020
 CL6  plan-2  HAU   0.020
 CL6  plan-3  CAR   0.020
 CL6  plan-3  CAC   0.020
 CL6  plan-3  CAE   0.020
 CL6  plan-3  CAF   0.020
 CL6  plan-3  CAD   0.020
 CL6  plan-3  CAB   0.020
 CL6  plan-3  CAA   0.020
 CL6  plan-3  HAE   0.020
 CL6  plan-3  HAF   0.020
 CL6  plan-3  HAD   0.020
 CL6  plan-3  HAB   0.020
 CL6  plan-3  HAA   0.020
 CL6  plan-4  CAR   0.020
 CL6  plan-4  CAL   0.020
 CL6  plan-4  CAK   0.020
 CL6  plan-4  CAI   0.020
 CL6  plan-4  CAG   0.020
 CL6  plan-4  CAH   0.020
 CL6  plan-4  CAJ   0.020
 CL6  plan-4  HAK   0.020
 CL6  plan-4  HAI   0.020
 CL6  plan-4  HAG   0.020
 CL6  plan-4  HAH   0.020
 CL6  plan-4  HAJ   0.020

