# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 15:25:05 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1
#
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
 LEB  LEB  1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine  ligand  36  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LEB
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
 LEB  C4   C   CR16  0  -0.299  -2.7013   1.3539  -0.9427
 LEB  C5   C   CR56  0   0.345  -1.5399   0.6442  -0.6699
 LEB  C6   C   CH2   0  -0.538   0.2303   2.3597  -1.1008
 LEB  N1   N   NR5   0  -0.655  -0.2215   1.0599  -0.7061
 LEB  C7   C   CT    0   0.988   0.3406   3.3004   0.0817
 LEB  C8   C   CR56  0   0.372   0.5872   0.0010  -0.3580
 LEB  C9   C   CR56  0   0.071  -0.2171  -1.1246  -0.0991
 LEB  C10  C   CR16  0  -0.369   0.3801  -2.3253   0.2655
 LEB  C11  C   CR16  0  -0.244   1.7590  -2.3986   0.3622
 LEB  C12  C   CR6   0  -0.132   2.5287  -1.2647   0.0908
 LEB  C13  C   CR16  0  -0.285   1.9738  -0.0484  -0.2674
 LEB  C14  C   CR56  0   0.103  -1.5820  -0.7136  -0.3058
 LEB  C15  C   CR16  0  -0.409  -2.8017  -1.3731  -0.2150
 LEB  BR   BR  BR    0  -0.045   4.4091  -1.3937   0.2259
 LEB  F2   F   F     0  -0.301   0.7476   4.5118  -0.3086
 LEB  F1   F   F     0  -0.301  -0.8300   3.4511   0.7119
 LEB  F    F   F     0  -0.302   1.2151   2.8554   0.9928
 LEB  C3   C   CR16  0  -0.323  -3.9039   0.6712  -0.8462
 LEB  C2   C   CR6   0   0.075  -3.9742  -0.6826  -0.4930
 LEB  C1   C   CH2   0  -0.320  -5.3052  -1.3805  -0.4000
 LEB  N    N   NH1   0  -0.585  -5.4682  -2.0368   0.8826
 LEB  C    C   CH3   0  -0.518  -6.7488  -2.7000   1.0114
 LEB  H1   H   HCR6  0   0.266  -2.6901   2.4012  -1.2136
 LEB  H2   H   HCH2  0   0.324   1.2032   2.2864  -1.5902
 LEB  H3   H   HCH2  0   0.325  -0.4567   2.7863  -1.8335
 LEB  H4   H   HCR6  0   0.261  -0.2178  -3.2040   0.4706
 LEB  H5   H   HCR6  0   0.277   2.2297  -3.3282   0.6506
 LEB  H6   H   HCR6  0   0.287   2.5929   0.8150  -0.4696
 LEB  H7   H   HCR6  0   0.243  -2.8433  -2.4173   0.0708
 LEB  H8   H   HCR6  0   0.254  -4.8232   1.2080  -1.0472
 LEB  H9   H   HCH2  0   0.210  -6.1085  -0.6595  -0.6193
 LEB  H10  H   HCH2  0   0.233  -5.3721  -2.1509  -1.1762
 LEB  H11  H   HNH1  0   0.344  -5.3682  -1.3498   1.6192
 LEB  H13  H   HCH3  0   0.194  -7.6152  -2.0406   0.8610
 LEB  H14  H   HCH3  0   0.222  -6.8229  -3.5077   0.2805
 LEB  H15  H   HCH3  0   0.233  -6.8358  -3.1440   2.0030

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
 LEB  BR   C12  single    1.890  0.020  1.890
 LEB  C11  C12  aromatic  1.397  0.020  1.397
 LEB  C11  C10  aromatic  1.384  0.020  1.384
 LEB  C12  C13  aromatic  1.384  0.020  1.384
 LEB  C10  C9   aromatic  1.390  0.020  1.390
 LEB  C13  C8   aromatic  1.390  0.020  1.390
 LEB  C9   C8   aromatic  1.407  0.020  1.407
 LEB  C9   C14  aromatic  1.440  0.020  1.440
 LEB  C8   N1   aromatic  1.377  0.020  1.377
 LEB  C14  C15  aromatic  1.390  0.020  1.390
 LEB  C14  C5   aromatic  1.406  0.020  1.406
 LEB  C15  C2   aromatic  1.389  0.020  1.389
 LEB  F1   C7   single    1.338  0.020  1.338
 LEB  N1   C5   aromatic  1.383  0.020  1.383
 LEB  N1   C6   single    1.432  0.020  1.432
 LEB  C5   C4   aromatic  1.388  0.020  1.388
 LEB  N    C    single    1.448  0.020  1.448
 LEB  N    C1   single    1.450  0.020  1.450
 LEB  C2   C1   single    1.506  0.020  1.506
 LEB  C2   C3   aromatic  1.401  0.020  1.401
 LEB  C6   C7   single    1.515  0.020  1.515
 LEB  C7   F    single    1.339  0.020  1.339
 LEB  C7   F2   single    1.336  0.020  1.336
 LEB  C4   C3   aromatic  1.386  0.020  1.386
 LEB  C4   H1   single    0.930  0.020  1.080
 LEB  C6   H2   single    0.970  0.020  1.090
 LEB  C6   H3   single    0.970  0.020  1.090
 LEB  C10  H4   single    0.930  0.020  1.080
 LEB  C11  H5   single    0.930  0.020  1.080
 LEB  C13  H6   single    0.930  0.020  1.080
 LEB  C15  H7   single    0.930  0.020  1.080
 LEB  C3   H8   single    0.930  0.020  1.080
 LEB  C1   H9   single    0.970  0.020  1.090
 LEB  C1   H10  single    0.970  0.020  1.090
 LEB  N    H11  single    0.890  0.020  1.040
 LEB  C    H13  single    0.970  0.020  1.090
 LEB  C    H14  single    0.970  0.020  1.090
 LEB  C    H15  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
 LEB  H1   C4   C3   120.21  3.000
 LEB  H1   C4   C5   122.38  3.000
 LEB  C3   C4   C5   117.41  3.000
 LEB  C14  C5   N1   109.00  3.000
 LEB  N1   C5   C4   129.71  3.000
 LEB  C14  C5   C4   121.30  3.000
 LEB  H3   C6   H2   106.64  3.000
 LEB  H3   C6   C7   109.10  3.000
 LEB  H2   C6   C7   109.07  3.000
 LEB  H3   C6   N1   109.96  3.000
 LEB  H2   C6   N1   110.12  3.000
 LEB  C7   C6   N1   111.81  3.000
 LEB  C8   N1   C6   125.63  3.000
 LEB  C6   N1   C5   125.52  3.000
 LEB  C8   N1   C5   108.79  3.000
 LEB  F    C7   F1   106.76  3.000
 LEB  F    C7   F2   107.53  3.000
 LEB  F1   C7   F2   107.58  3.000
 LEB  F2   C7   C6   110.92  3.000
 LEB  F    C7   C6   111.86  3.000
 LEB  F1   C7   C6   111.95  3.000
 LEB  C13  C8   C9   121.97  3.000
 LEB  C9   C8   N1   109.02  3.000
 LEB  C13  C8   N1   129.01  3.000
 LEB  C14  C9   C10  133.74  3.000
 LEB  C14  C9   C8   106.68  3.000
 LEB  C10  C9   C8   119.58  3.000
 LEB  H4   C10  C11  119.61  3.000
 LEB  H4   C10  C9   120.91  3.000
 LEB  C11  C10  C9   119.48  3.000
 LEB  H5   C11  C12  120.65  3.000
 LEB  H5   C11  C10  119.86  3.000
 LEB  C12  C11  C10  119.49  3.000
 LEB  BR   C12  C13  118.52  3.000
 LEB  C13  C12  C11  122.86  3.000
 LEB  BR   C12  C11  118.62  3.000
 LEB  H6   C13  C12  121.37  3.000
 LEB  H6   C13  C8   122.02  3.000
 LEB  C12  C13  C8   116.61  3.000
 LEB  C15  C14  C9   133.39  3.000
 LEB  C15  C14  C5   120.09  3.000
 LEB  C9   C14  C5   106.52  3.000
 LEB  H7   C15  C2   119.98  3.000
 LEB  H7   C15  C14  120.55  3.000
 LEB  C2   C15  C14  119.47  3.000
 LEB  H8   C3   C2   118.88  3.000
 LEB  H8   C3   C4   118.63  3.000
 LEB  C2   C3   C4   122.48  3.000
 LEB  C1   C2   C3   120.52  3.000
 LEB  C3   C2   C15  119.25  3.000
 LEB  C1   C2   C15  120.22  3.000
 LEB  H10  C1   H9   105.94  3.000
 LEB  H10  C1   N    107.55  3.000
 LEB  H9   C1   N    112.98  3.000
 LEB  H10  C1   C2   109.64  3.000
 LEB  H9   C1   C2   109.20  3.000
 LEB  N    C1   C2   111.34  3.000
 LEB  H11  N    C    109.48  3.000
 LEB  H11  N    C1   108.99  3.000
 LEB  C    N    C1   112.68  3.000
 LEB  H15  C    H14  107.59  3.000
 LEB  H15  C    H13  107.82  3.000
 LEB  H14  C    H13  107.37  3.000
 LEB  H15  C    N    109.77  3.000
 LEB  H14  C    N    109.84  3.000
 LEB  H13  C    N    114.22  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
 LEB  CONST_01  C9   C14  C5   C4   180.00   0.0  0
 LEB  CONST_02  C15  C14  C5   C4     0.00   0.0  0
 LEB  CONST_03  C8   N1   C5   C4   180.00   0.0  0
 LEB  CONST_04  C15  C2   C3   C4     0.00   0.0  0
 LEB  CONST_05  C10  C9   C14  C5   180.00   0.0  0
 LEB  CONST_06  C8   C9   C14  C5     0.00   0.0  0
 LEB  CONST_07  C2   C15  C14  C5     0.00   0.0  0
 LEB  CONST_08  C13  C8   N1   C5   180.00   0.0  0
 LEB  CONST_09  C9   C8   N1   C5     0.00   0.0  0
 LEB  CONST_10  C2   C3   C4   C5     0.00   0.0  0
 LEB  CONST_11  C12  C13  C8   N1   180.00   0.0  0
 LEB  CONST_12  C10  C9   C8   N1   180.00   0.0  0
 LEB  CONST_13  C14  C9   C8   N1     0.00   0.0  0
 LEB  CONST_14  C9   C14  C5   N1     0.00   0.0  0
 LEB  CONST_15  C15  C14  C5   N1   180.00   0.0  0
 LEB  CONST_16  C3   C4   C5   N1   180.00   0.0  0
 LEB  CONST_17  C11  C12  C13  C8     0.00   0.0  0
 LEB  CONST_18  C11  C10  C9   C8     0.00   0.0  0
 LEB  CONST_19  C15  C14  C9   C8   180.00   0.0  0
 LEB  CONST_20  C14  C5   N1   C8     0.00   0.0  0
 LEB  CONST_21  C12  C11  C10  C9     0.00   0.0  0
 LEB  CONST_22  C12  C13  C8   C9     0.00   0.0  0
 LEB  CONST_23  C2   C15  C14  C9   180.00   0.0  0
 LEB  CONST_24  C13  C12  C11  C10    0.00   0.0  0
 LEB  CONST_25  C13  C8   C9   C10    0.00   0.0  0
 LEB  CONST_26  C15  C14  C9   C10    0.00   0.0  0
 LEB  CONST_27  C14  C9   C10  C11  180.00   0.0  0
 LEB  CONST_28  C14  C9   C8   C13  180.00   0.0  0
 LEB  CONST_29  C3   C2   C15  C14    0.00   0.0  0
 LEB  CONST_30  C3   C4   C5   C14    0.00   0.0  0
 LEB  CONST_31  C6   N1   C5   C4     0.00   0.0  0
 LEB  CONST_32  C1   C2   C3   C4   180.00   0.0  0
 LEB  CONST_33  C13  C8   N1   C6     0.00   0.0  0
 LEB  CONST_34  C9   C8   N1   C6   180.00   0.0  0
 LEB  CONST_35  C14  C5   N1   C6   180.00   0.0  0
 LEB  CONST_36  BR   C12  C13  C8   180.00   0.0  0
 LEB  CONST_37  BR   C12  C11  C10  180.00   0.0  0
 LEB  CONST_38  C1   C2   C15  C14  180.00   0.0  0
 LEB  CONST_39  H7   C15  C14  C5   180.00   0.0  0
 LEB  CONST_40  H8   C3   C4   C5   180.00   0.0  0
 LEB  CONST_41  H6   C13  C8   N1     0.00   0.0  0
 LEB  CONST_42  H1   C4   C5   N1     0.00   0.0  0
 LEB  CONST_43  H4   C10  C9   C8   180.00   0.0  0
 LEB  CONST_44  H5   C11  C10  C9   180.00   0.0  0
 LEB  Var_01    C7   C6   N1   C5    91.50  30.0  2
 LEB  Var_02    N    C1   C2   C15   52.47  30.0  2
 LEB  Var_03    F1   C7   C6   N1   -59.07  30.0  3
 LEB  Var_04    C    N    C1   C2   179.07  30.0  1
 LEB  Var_05    H13  C    N    C1   -56.69  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
 LEB  plan-1  C4   0.020
 LEB  plan-1  C5   0.020
 LEB  plan-1  C6   0.020
 LEB  plan-1  N1   0.020
 LEB  plan-1  C8   0.020
 LEB  plan-1  C9   0.020
 LEB  plan-1  C10  0.020
 LEB  plan-1  C11  0.020
 LEB  plan-1  C12  0.020
 LEB  plan-1  C13  0.020
 LEB  plan-1  C14  0.020
 LEB  plan-1  C15  0.020
 LEB  plan-1  BR   0.020
 LEB  plan-1  C3   0.020
 LEB  plan-1  C2   0.020
 LEB  plan-1  C1   0.020
 LEB  plan-1  H1   0.020
 LEB  plan-1  H4   0.020
 LEB  plan-1  H5   0.020
 LEB  plan-1  H6   0.020
 LEB  plan-1  H7   0.020
 LEB  plan-1  H8   0.020

