# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 03:07:05 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2'-chloro-6-methyl[1,1'-biphenyl]-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(N)cc1c2ccccc2Cl
#
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
 6HX  6HX  2'-chloro-6-methyl[1,1'-biphenyl]-3-amine  ligand  27  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6HX
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
 6HX  C1   C   CH3   0  -0.740  -0.1280   1.6618  -1.8702
 6HX  C2   C   CR6   0   0.050  -1.0671   0.8489  -1.0257
 6HX  C3   C   CR16  0  -0.293  -2.4377   1.0907  -1.0433
 6HX  C5   C   CR6   0   0.299  -2.8749  -0.6876   0.5310
 6HX  C7   C   CR16  0  -0.344  -1.5002  -0.9417   0.5533
 6HX  C8   C   CR6   0   0.048  -0.6126  -0.1874  -0.2028
 6HX  C10  C   CR16  0  -0.302   1.3149  -1.6376  -0.8360
 6HX  C11  C   CR16  0  -0.230   2.6569  -1.9850  -0.7951
 6HX  C12  C   CR16  0  -0.276   3.5453  -1.2207  -0.0517
 6HX  C13  C   CR16  0  -0.196   3.0887  -0.1163   0.6517
 6HX  C14  C   CR6   0  -0.112   1.7427   0.2143   0.5989
 6HX  C4   C   CR16  0  -0.318  -3.3305   0.3504  -0.2852
 6HX  N6   N   NH2   0  -0.863  -3.7432  -1.4039   1.3324
 6HX  C9   C   CR6   0   0.119   0.8297  -0.5296  -0.1437
 6HX  H16  H   HCH3  0   0.239   0.5197   1.0317  -2.4815
 6HX  H17  H   HCH3  0   0.246  -0.6796   2.3174  -2.5437
 6HX  H18  H   HCH3  0   0.236   0.5225   2.2932  -1.2621
 6HX  H19  H   HCR6  0   0.244  -2.8250   1.8830  -1.6739
 6HX  H23  H   HCR6  0   0.249  -1.1163  -1.7447   1.1731
 6HX  H24  H   HCR6  0   0.259   0.6219  -2.2303  -1.4197
 6HX  H25  H   HCR6  0   0.263   3.0070  -2.8504  -1.3417
 6HX  H26  H   HCR6  0   0.267   4.5944  -1.4815  -0.0121
 6HX  H27  H   HCR6  0   0.280   3.7718   0.4792   1.2419
 6HX  H20  H   HCR6  0   0.253  -4.3896   0.5761  -0.3305
 6HX  H22  H   HNH2  0   0.376  -3.4166  -2.3149   1.6132
 6HX  H21  H   HNH2  0   0.376  -4.6959  -1.4433   1.0063
 6HX  CL   CL  CL    0  -0.128   1.1924   1.5881   1.5050

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
 6HX  C11  C10  aromatic  1.387  0.020  1.387
 6HX  C11  C12  aromatic  1.388  0.020  1.388
 6HX  C10  C9   aromatic  1.394  0.020  1.394
 6HX  C12  C13  aromatic  1.387  0.020  1.387
 6HX  C1   C2   single    1.502  0.020  1.502
 6HX  C9   C8   single    1.483  0.020  1.483
 6HX  C9   C14  aromatic  1.392  0.020  1.392
 6HX  C13  C14  aromatic  1.387  0.020  1.387
 6HX  C2   C8   aromatic  1.399  0.020  1.399
 6HX  C2   C3   aromatic  1.392  0.020  1.392
 6HX  C8   C7   aromatic  1.389  0.020  1.389
 6HX  C14  CL   single    1.735  0.020  1.735
 6HX  C3   C4   aromatic  1.386  0.020  1.386
 6HX  C7   C5   aromatic  1.398  0.020  1.398
 6HX  C4   C5   aromatic  1.397  0.020  1.397
 6HX  C5   N6   single    1.382  0.020  1.382
 6HX  C1   H16  single    0.970  0.020  1.090
 6HX  C1   H17  single    0.970  0.020  1.090
 6HX  C1   H18  single    0.970  0.020  1.090
 6HX  C3   H19  single    0.930  0.020  1.080
 6HX  C7   H23  single    0.930  0.020  1.080
 6HX  C10  H24  single    0.930  0.020  1.080
 6HX  C11  H25  single    0.930  0.020  1.080
 6HX  C12  H26  single    0.930  0.020  1.080
 6HX  C13  H27  single    0.930  0.020  1.080
 6HX  C4   H20  single    0.930  0.020  1.080
 6HX  N6   H22  single    0.890  0.020  1.040
 6HX  N6   H21  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
 6HX  H18  C1   H17  107.33  3.000
 6HX  H18  C1   H16  107.00  3.000
 6HX  H17  C1   H16  107.55  3.000
 6HX  H18  C1   C2   111.87  3.000
 6HX  H17  C1   C2   110.89  3.000
 6HX  H16  C1   C2   111.94  3.000
 6HX  C8   C2   C3   117.13  3.000
 6HX  C3   C2   C1   120.97  3.000
 6HX  C8   C2   C1   121.90  3.000
 6HX  H19  C3   C4   118.59  3.000
 6HX  H19  C3   C2   119.08  3.000
 6HX  C4   C3   C2   122.32  3.000
 6HX  N6   C5   C4   121.27  3.000
 6HX  N6   C5   C7   120.96  3.000
 6HX  C4   C5   C7   117.71  3.000
 6HX  H23  C7   C8   119.15  3.000
 6HX  H23  C7   C5   119.45  3.000
 6HX  C8   C7   C5   121.40  3.000
 6HX  C9   C8   C7   118.32  3.000
 6HX  C7   C8   C2   120.99  3.000
 6HX  C9   C8   C2   120.67  3.000
 6HX  H24  C10  C9   118.70  3.000
 6HX  H24  C10  C11  119.88  3.000
 6HX  C9   C10  C11  121.42  3.000
 6HX  H25  C11  C12  120.27  3.000
 6HX  H25  C11  C10  119.91  3.000
 6HX  C12  C11  C10  119.82  3.000
 6HX  H26  C12  C13  119.52  3.000
 6HX  H26  C12  C11  120.51  3.000
 6HX  C13  C12  C11  119.97  3.000
 6HX  H27  C13  C14  120.17  3.000
 6HX  H27  C13  C12  120.49  3.000
 6HX  C14  C13  C12  119.34  3.000
 6HX  CL   C14  C9   119.57  3.000
 6HX  CL   C14  C13  118.46  3.000
 6HX  C9   C14  C13  121.96  3.000
 6HX  H20  C4   C5   119.86  3.000
 6HX  H20  C4   C3   119.70  3.000
 6HX  C5   C4   C3   120.44  3.000
 6HX  H21  N6   H22  111.17  3.000
 6HX  H21  N6   C5   115.26  3.000
 6HX  H22  N6   C5   115.25  3.000
 6HX  C14  C9   C10  117.48  3.000
 6HX  C14  C9   C8   122.38  3.000
 6HX  C10  C9   C8   120.14  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
 6HX  CONST_03  C5   C7   C8   C2      0.00   0.0  0
 6HX  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6HX  CONST_05  C9   C8   C2   C3    180.00   0.0  0
 6HX  CONST_06  C7   C8   C2   C3      0.00   0.0  0
 6HX  CONST_07  C7   C5   C4   C3      0.00   0.0  0
 6HX  CONST_08  C9   C8   C7   C5    180.00   0.0  0
 6HX  CONST_11  C11  C10  C9   C8    180.00   0.0  0
 6HX  CONST_12  C13  C14  C9   C8    180.00   0.0  0
 6HX  CONST_13  C4   C3   C2   C8      0.00   0.0  0
 6HX  CONST_14  C4   C5   C7   C8      0.00   0.0  0
 6HX  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 6HX  CONST_16  C13  C14  C9   C10     0.00   0.0  0
 6HX  CONST_17  C14  C9   C10  C11     0.00   0.0  0
 6HX  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 6HX  CONST_19  C9   C10  C11  C12     0.00   0.0  0
 6HX  CONST_20  C9   C14  C13  C12     0.00   0.0  0
 6HX  CONST_21  C9   C8   C2   C1      0.00   0.0  0
 6HX  CONST_22  C7   C8   C2   C1    180.00   0.0  0
 6HX  CONST_23  C4   C3   C2   C1    180.00   0.0  0
 6HX  CONST_24  N6   C5   C4   C3    180.00   0.0  0
 6HX  CONST_25  CL   C14  C9   C8      0.00   0.0  0
 6HX  CONST_26  N6   C5   C7   C8    180.00   0.0  0
 6HX  CONST_27  CL   C14  C9   C10   180.00   0.0  0
 6HX  CONST_28  CL   C14  C13  C12   180.00   0.0  0
 6HX  CONST_29  H23  C7   C8   C2    180.00   0.0  0
 6HX  CONST_30  H20  C4   C3   C2    180.00   0.0  0
 6HX  CONST_31  H19  C3   C4   C5    180.00   0.0  0
 6HX  CONST_32  H24  C10  C9   C8      0.00   0.0  0
 6HX  CONST_33  H26  C12  C11  C10   180.00   0.0  0
 6HX  CONST_34  H27  C13  C12  C11   180.00   0.0  0
 6HX  CONST_35  H25  C11  C12  C13   180.00   0.0  0
 6HX  Var_01    H16  C1   C2   C3   -127.63  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
 6HX  plan-1  C1   0.020
 6HX  plan-1  C2   0.020
 6HX  plan-1  C3   0.020
 6HX  plan-1  C5   0.020
 6HX  plan-1  C7   0.020
 6HX  plan-1  C8   0.020
 6HX  plan-1  C4   0.020
 6HX  plan-1  N6   0.020
 6HX  plan-1  C9   0.020
 6HX  plan-1  H19  0.020
 6HX  plan-1  H23  0.020
 6HX  plan-1  H20  0.020
 6HX  plan-2  C8   0.020
 6HX  plan-2  C10  0.020
 6HX  plan-2  C11  0.020
 6HX  plan-2  C12  0.020
 6HX  plan-2  C13  0.020
 6HX  plan-2  C14  0.020
 6HX  plan-2  C9   0.020
 6HX  plan-2  H24  0.020
 6HX  plan-2  H25  0.020
 6HX  plan-2  H26  0.020
 6HX  plan-2  H27  0.020
 6HX  plan-2  CL   0.020
 6HX  plan-3  C5   0.020
 6HX  plan-3  N6   0.020
 6HX  plan-3  H22  0.020
 6HX  plan-3  H21  0.020

