# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 01:51:05 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: [3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
#
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
 A8Q  A8Q  '[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium'  ligand  37  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A8Q
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
 A8Q  C1   C   CH1   0  -0.345  -1.4705  -1.4879   0.9363
 A8Q  C7   C   CR16  0  -0.267  -1.8070   2.0258  -0.5313
 A8Q  C8   C   CR6   0   0.003  -1.2349   0.8413  -0.0700
 A8Q  C9   C   CR6   0   0.096   0.2456   0.7463  -0.0454
 A8Q  C10  C   CR16  0  -0.282   0.9713   1.4033   0.9452
 A8Q  C11  C   CR16  0  -0.255   2.3555   1.3594   0.9762
 A8Q  C12  C   CR6   0   0.069   3.0523   0.6499   0.0055
 A8Q  C13  C   CH2   0  -0.407   4.5481   0.5736   0.0408
 A8Q  C2   C   CH3   0  -0.647  -2.0847  -2.7299   0.2936
 A8Q  C3   C   CR6   0   0.165  -2.0476  -0.2052   0.3793
 A8Q  C4   C   CR16  0  -0.308  -3.4295  -0.0200   0.3530
 A8Q  C5   C   CR16  0  -0.244  -3.9974   1.1570  -0.1095
 A8Q  C6   C   CR16  0  -0.264  -3.1828   2.1880  -0.5565
 A8Q  C15  C   CR6   0  -0.088   0.9646   0.0445  -1.0102
 A8Q  C14  C   CR16  0  -0.222   2.3485  -0.0102  -0.9941
 A8Q  N    N   NT3   1  -0.768   4.9972  -0.5652   0.8925
 A8Q  C    C   CH3   0  -0.637  -1.6211  -1.5203   2.4586
 A8Q  H1   H   HCH1  0   0.242  -0.4003  -1.5101   0.7186
 A8Q  H2   H   HCR6  0   0.251  -1.1649   2.8257  -0.8790
 A8Q  H3   H   HCR6  0   0.267   0.4345   1.9555   1.7055
 A8Q  H4   H   HCR6  0   0.273   2.8922   1.8811   1.7589
 A8Q  H5   H   HCH2  0   0.320   4.9709   0.4077  -0.9470
 A8Q  H6   H   HCH2  0   0.321   4.9918   1.4715   0.4634
 A8Q  H7   H   HCH3  0   0.230  -1.9583  -2.7173  -0.7893
 A8Q  H8   H   HCH3  0   0.232  -1.6012  -3.6292   0.6780
 A8Q  H9   H   HCH3  0   0.220  -3.1515  -2.8180   0.5063
 A8Q  H10  H   HCR6  0   0.248  -4.0792  -0.8116   0.7072
 A8Q  H11  H   HCR6  0   0.255  -5.0740   1.2693  -0.1183
 A8Q  H12  H   HCR6  0   0.256  -3.6132   3.1109  -0.9223
 A8Q  H13  H   HCR6  0   0.287   2.8766  -0.5565  -1.7655
 A8Q  H14  H   HNT3  0   0.475   4.6897  -0.4639   1.8596
 A8Q  H15  H   HNT3  0   0.475   4.6405  -1.4588   0.5543
 A8Q  H16  H   HNT3  0   0.482   6.0149  -0.6351   0.9079
 A8Q  H17  H   HCH3  0   0.230  -1.1685  -2.4246   2.8691
 A8Q  H18  H   HCH3  0   0.230  -1.1357  -0.6609   2.9238
 A8Q  H19  H   HCH3  0   0.221  -2.6722  -1.5104   2.7547
 A8Q  CL   CL  CL    0  -0.111   0.1199  -0.7841  -2.2733

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
 A8Q  C6   C5   aromatic  1.388  0.020  1.388
 A8Q  C6   C7   aromatic  1.386  0.020  1.386
 A8Q  C5   C4   aromatic  1.386  0.020  1.386
 A8Q  C7   C8   aromatic  1.394  0.020  1.394
 A8Q  CL   C15  single    1.731  0.020  1.731
 A8Q  C4   C3   aromatic  1.394  0.020  1.394
 A8Q  C8   C3   aromatic  1.399  0.020  1.399
 A8Q  C8   C9   single    1.484  0.020  1.484
 A8Q  C3   C1   single    1.513  0.020  1.513
 A8Q  C15  C9   aromatic  1.393  0.020  1.393
 A8Q  C15  C14  aromatic  1.385  0.020  1.385
 A8Q  C9   C10  aromatic  1.393  0.020  1.393
 A8Q  C    C1   single    1.530  0.020  1.530
 A8Q  C14  C12  aromatic  1.389  0.020  1.389
 A8Q  C1   C2   single    1.527  0.020  1.527
 A8Q  C10  C11  aromatic  1.385  0.020  1.385
 A8Q  C12  C11  aromatic  1.390  0.020  1.390
 A8Q  C12  C13  single    1.498  0.020  1.498
 A8Q  C13  N    single    1.491  0.020  1.491
 A8Q  C1   H1   single    0.970  0.020  1.090
 A8Q  C7   H2   single    0.930  0.020  1.080
 A8Q  C10  H3   single    0.930  0.020  1.080
 A8Q  C11  H4   single    0.930  0.020  1.080
 A8Q  C13  H5   single    0.970  0.020  1.090
 A8Q  C13  H6   single    0.970  0.020  1.090
 A8Q  C2   H7   single    0.970  0.020  1.090
 A8Q  C2   H8   single    0.970  0.020  1.090
 A8Q  C2   H9   single    0.970  0.020  1.090
 A8Q  C4   H10  single    0.930  0.020  1.080
 A8Q  C5   H11  single    0.930  0.020  1.080
 A8Q  C6   H12  single    0.930  0.020  1.080
 A8Q  C14  H13  single    0.930  0.020  1.080
 A8Q  N    H14  single    0.890  0.020  1.040
 A8Q  N    H15  single    0.890  0.020  1.040
 A8Q  N    H16  single    0.890  0.020  1.040
 A8Q  C    H17  single    0.970  0.020  1.090
 A8Q  C    H18  single    0.970  0.020  1.090
 A8Q  C    H19  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
 A8Q  H1   C1   C    107.12  3.000
 A8Q  H1   C1   C3   108.52  3.000
 A8Q  C    C1   C3   110.29  3.000
 A8Q  H1   C1   C2   107.07  3.000
 A8Q  C    C1   C2   111.22  3.000
 A8Q  C3   C1   C2   112.40  3.000
 A8Q  H2   C7   C6   119.75  3.000
 A8Q  H2   C7   C8   119.38  3.000
 A8Q  C6   C7   C8   120.87  3.000
 A8Q  C3   C8   C9   121.76  3.000
 A8Q  C9   C8   C7   118.00  3.000
 A8Q  C3   C8   C7   120.23  3.000
 A8Q  C15  C9   C10  117.47  3.000
 A8Q  C10  C9   C8   120.10  3.000
 A8Q  C15  C9   C8   122.40  3.000
 A8Q  H3   C10  C11  119.74  3.000
 A8Q  H3   C10  C9   118.81  3.000
 A8Q  C11  C10  C9   121.45  3.000
 A8Q  H4   C11  C12  120.15  3.000
 A8Q  H4   C11  C10  119.74  3.000
 A8Q  C12  C11  C10  120.10  3.000
 A8Q  C14  C12  C13  119.90  3.000
 A8Q  C13  C12  C11  120.67  3.000
 A8Q  C14  C12  C11  119.42  3.000
 A8Q  H6   C13  H5   108.69  3.000
 A8Q  H6   C13  N    106.61  3.000
 A8Q  H5   C13  N    106.58  3.000
 A8Q  H6   C13  C12  112.00  3.000
 A8Q  H5   C13  C12  112.00  3.000
 A8Q  N    C13  C12  110.67  3.000
 A8Q  H9   C2   H8   107.33  3.000
 A8Q  H9   C2   H7   107.93  3.000
 A8Q  H8   C2   H7   107.95  3.000
 A8Q  H9   C2   C1   112.13  3.000
 A8Q  H8   C2   C1   110.11  3.000
 A8Q  H7   C2   C1   111.22  3.000
 A8Q  C4   C3   C8   118.05  3.000
 A8Q  C8   C3   C1   122.06  3.000
 A8Q  C4   C3   C1   119.84  3.000
 A8Q  H10  C4   C5   118.92  3.000
 A8Q  H10  C4   C3   119.40  3.000
 A8Q  C5   C4   C3   121.67  3.000
 A8Q  H11  C5   C6   120.27  3.000
 A8Q  H11  C5   C4   119.88  3.000
 A8Q  C6   C5   C4   119.85  3.000
 A8Q  H12  C6   C5   120.60  3.000
 A8Q  H12  C6   C7   120.07  3.000
 A8Q  C5   C6   C7   119.33  3.000
 A8Q  C14  C15  CL   118.50  3.000
 A8Q  C14  C15  C9   121.84  3.000
 A8Q  CL   C15  C9   119.66  3.000
 A8Q  H13  C14  C15  119.93  3.000
 A8Q  H13  C14  C12  120.35  3.000
 A8Q  C15  C14  C12  119.71  3.000
 A8Q  H16  N    H15  107.09  3.000
 A8Q  H16  N    H14  107.05  3.000
 A8Q  H15  N    H14  107.22  3.000
 A8Q  H16  N    C13  111.19  3.000
 A8Q  H15  N    C13  111.99  3.000
 A8Q  H14  N    C13  112.02  3.000
 A8Q  H19  C    H18  107.79  3.000
 A8Q  H19  C    H17  107.74  3.000
 A8Q  H18  C    H17  107.93  3.000
 A8Q  H19  C    C1   111.36  3.000
 A8Q  H18  C    C1   111.33  3.000
 A8Q  H17  C    C1   110.54  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
 A8Q  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 A8Q  CONST_02  C4   C3   C8   C7      0.00   0.0  0
 A8Q  CONST_05  C5   C6   C7   C8      0.00   0.0  0
 A8Q  CONST_06  C5   C4   C3   C8      0.00   0.0  0
 A8Q  CONST_07  C14  C15  C9   C8    180.00   0.0  0
 A8Q  CONST_08  C11  C10  C9   C8    180.00   0.0  0
 A8Q  CONST_09  C6   C7   C8   C9    180.00   0.0  0
 A8Q  CONST_10  C4   C3   C8   C9    180.00   0.0  0
 A8Q  CONST_11  C12  C14  C15  C9      0.00   0.0  0
 A8Q  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 A8Q  CONST_14  C14  C15  C9   C10     0.00   0.0  0
 A8Q  CONST_15  C14  C12  C11  C10     0.00   0.0  0
 A8Q  CONST_16  C15  C9   C10  C11     0.00   0.0  0
 A8Q  CONST_17  C15  C14  C12  C11     0.00   0.0  0
 A8Q  CONST_18  C6   C5   C4   C3      0.00   0.0  0
 A8Q  CONST_19  C6   C7   C8   C3      0.00   0.0  0
 A8Q  CONST_21  C5   C4   C3   C1    180.00   0.0  0
 A8Q  CONST_22  C7   C8   C3   C1    180.00   0.0  0
 A8Q  CONST_23  C9   C8   C3   C1      0.00   0.0  0
 A8Q  CONST_24  CL   C15  C9   C8      0.00   0.0  0
 A8Q  CONST_25  CL   C15  C9   C10   180.00   0.0  0
 A8Q  CONST_26  C13  C12  C11  C10   180.00   0.0  0
 A8Q  CONST_27  CL   C15  C14  C12   180.00   0.0  0
 A8Q  CONST_28  C15  C14  C12  C13   180.00   0.0  0
 A8Q  CONST_29  H11  C5   C6   C7    180.00   0.0  0
 A8Q  CONST_30  H12  C6   C7   C8    180.00   0.0  0
 A8Q  CONST_31  H10  C4   C3   C8    180.00   0.0  0
 A8Q  CONST_32  H3   C10  C9   C8      0.00   0.0  0
 A8Q  CONST_33  H2   C7   C8   C9      0.00   0.0  0
 A8Q  CONST_34  H13  C14  C15  C9    180.00   0.0  0
 A8Q  CONST_35  H4   C11  C10  C9    180.00   0.0  0
 A8Q  Var_01    C    C1   C3   C8    105.20  30.0  2
 A8Q  Var_02    N    C13  C12  C11    87.28  30.0  2
 A8Q  Var_03    H14  N    C13  C12   -61.33  30.0  3
 A8Q  Var_04    H17  C    C1   C3   -177.62  30.0  3
 A8Q  Var_05    H7   C2   C1   C3     57.02  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
 A8Q  plan-1  C1   0.020
 A8Q  plan-1  C7   0.020
 A8Q  plan-1  C8   0.020
 A8Q  plan-1  C9   0.020
 A8Q  plan-1  C3   0.020
 A8Q  plan-1  C4   0.020
 A8Q  plan-1  C5   0.020
 A8Q  plan-1  C6   0.020
 A8Q  plan-1  H2   0.020
 A8Q  plan-1  H10  0.020
 A8Q  plan-1  H11  0.020
 A8Q  plan-1  H12  0.020
 A8Q  plan-2  C8   0.020
 A8Q  plan-2  C9   0.020
 A8Q  plan-2  C10  0.020
 A8Q  plan-2  C11  0.020
 A8Q  plan-2  C12  0.020
 A8Q  plan-2  C13  0.020
 A8Q  plan-2  C15  0.020
 A8Q  plan-2  C14  0.020
 A8Q  plan-2  H3   0.020
 A8Q  plan-2  H4   0.020
 A8Q  plan-2  H13  0.020
 A8Q  plan-2  CL   0.020

