# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 07:40:08 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 5,6,7,8-tetrabromo-1-methyl-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23
#
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
 K44  K44  5,6,7,8-tetrabromo-1-methyl-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole  ligand  24  17  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K44
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
 K44  C1    C   CR6    0  -0.104  -1.2636  -0.4006  -0.1495
 K44  C2    C   CR6    0  -0.136  -0.8098   0.9230  -0.2411
 K44  C3    C   CR6    0  -0.167   0.5581   1.2113  -0.1904
 K44  C4    C   CR6    0  -0.247  -0.3591  -1.4548  -0.0099
 K44  N5    N   N      0  -0.500   2.0505  -2.0509   0.1549
 K44  C6    C   CR56   0   0.233   0.9992  -1.1835   0.0363
 K44  C7    C   CR56   0   0.475   1.4399   0.1601  -0.0518
 K44  N8    N   N      0  -0.605   2.7985   0.0670   0.0517
 K44  C9    C   CR55   0   0.780   3.0894  -1.2567   0.1361
 K44  N10   N   NR5   -1  -0.538   4.4121  -1.4555   0.1358
 K44  C11   C   CH3    0  -0.528   5.0382  -2.6841   0.5485
 K44  C12   C   CH2    0  -0.313   4.0009   0.8686  -0.0930
 K44  C14   C   CH2    0  -0.303   5.0790  -0.1665   0.2946
 K44  BR10  BR  BR     0   0.012  -0.8920  -3.2422   0.1117
 K44  BR11  BR  BR     0   0.025  -3.0996  -0.7722  -0.2163
 K44  BR12  BR  BR     0   0.026  -2.0310   2.3308  -0.4317
 K44  BR13  BR  BR     0   0.032   1.2236   2.9565  -0.3054
 K44  H111  H   HCH3   0   0.241   5.2312  -2.7012   1.6244
 K44  H112  H   HCH3   0   0.261   4.3943  -3.5234   0.2957
 K44  H113  H   HCH3   0   0.255   5.9837  -2.8094   0.0234
 K44  H121  H   HCH2   0   0.286   4.0067   1.7256   0.5749
 K44  H122  H   HCH2   0   0.281   4.1115   1.2138  -1.1211
 K44  H141  H   HCH2   0   0.261   5.4014  -0.0282   1.3311
 K44  H142  H   HCH2   0   0.274   5.9543  -0.0993  -0.3494

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
 K44  C1   C2    aromatic  1.402  0.020  1.402
 K44  C1   C4    aromatic  1.396  0.020  1.396
 K44  C1   BR11  single    1.874  0.020  1.874
 K44  C2   C3    aromatic  1.399  0.020  1.399
 K44  C2   BR12  single    1.873  0.020  1.873
 K44  C3   C7    aromatic  1.379  0.020  1.379
 K44  C3   BR13  single    1.871  0.020  1.871
 K44  C4   C6    aromatic  1.386  0.020  1.386
 K44  C4   BR10  single    1.869  0.020  1.869
 K44  N5   C6    aromatic  1.368  0.020  1.368
 K44  N5   C9    aromatic  1.308  0.020  1.308
 K44  C6   C7    aromatic  1.417  0.020  1.417
 K44  C7   N8    aromatic  1.366  0.020  1.366
 K44  N8   C9    aromatic  1.358  0.020  1.358
 K44  N8   C12   single    1.452  0.020  1.452
 K44  C9   N10   single    1.338  0.020  1.338
 K44  N10  C11   single    1.439  0.020  1.439
 K44  N10  C14   single    1.460  0.020  1.460
 K44  C11  H111  single    0.970  0.020  1.090
 K44  C11  H112  single    0.970  0.020  1.090
 K44  C11  H113  single    0.970  0.020  1.090
 K44  C12  C14   single    1.544  0.020  1.544
 K44  C12  H121  single    0.970  0.020  1.090
 K44  C12  H122  single    0.970  0.020  1.090
 K44  C14  H141  single    0.970  0.020  1.090
 K44  C14  H142  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
 K44  BR11  C1   C4    119.24  3.000
 K44  BR11  C1   C2    120.12  3.000
 K44  C4    C1   C2    120.64  3.000
 K44  BR12  C2   C3    119.09  3.000
 K44  BR12  C2   C1    120.33  3.000
 K44  C3    C2   C1    120.58  3.000
 K44  BR13  C3   C7    119.32  3.000
 K44  BR13  C3   C2    122.53  3.000
 K44  C7    C3   C2    118.15  3.000
 K44  BR10  C4   C6    117.68  3.000
 K44  BR10  C4   C1    122.95  3.000
 K44  C6    C4   C1    119.37  3.000
 K44  C9    N5   C6    102.96  3.000
 K44  C7    C6   N5    111.57  3.000
 K44  C7    C6   C4    119.24  3.000
 K44  N5    C6   C4    129.19  3.000
 K44  N8    C7   C6    103.89  3.000
 K44  N8    C7   C3    134.08  3.000
 K44  C6    C7   C3    122.02  3.000
 K44  C12   N8   C9    111.52  3.000
 K44  C12   N8   C7    141.12  3.000
 K44  C9    N8   C7    106.52  3.000
 K44  N10   C9   N8    110.90  3.000
 K44  N10   C9   N5    134.06  3.000
 K44  N8    C9   N5    115.00  3.000
 K44  C14   N10  C11   121.59  3.000
 K44  C14   N10  C9    108.69  3.000
 K44  C11   N10  C9    123.84  3.000
 K44  H113  C11  H112  108.26  3.000
 K44  H113  C11  H111  108.63  3.000
 K44  H112  C11  H111  108.74  3.000
 K44  H113  C11  N10   109.74  3.000
 K44  H112  C11  N10   109.55  3.000
 K44  H111  C11  N10   111.85  3.000
 K44  H122  C12  H121  109.24  3.000
 K44  H122  C12  C14   112.23  3.000
 K44  H121  C12  C14   111.76  3.000
 K44  H122  C12  N8    110.65  3.000
 K44  H121  C12  N8    112.23  3.000
 K44  C14   C12  N8    100.55  3.000
 K44  H142  C14  H141  108.40  3.000
 K44  H142  C14  C12   111.81  3.000
 K44  H141  C14  C12   111.03  3.000
 K44  H142  C14  N10   110.94  3.000
 K44  H141  C14  N10   110.43  3.000
 K44  C12   C14  N10   104.22  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
 K44  CONST_01  C7    C3   C2   C1    0.00   0.0  0
 K44  CONST_02  N5    C6   C4   C1  180.00   0.0  0
 K44  CONST_03  C7    C6   C4   C1    0.00   0.0  0
 K44  CONST_04  C6    C4   C1   C2    0.00   0.0  0
 K44  CONST_05  C6    C7   C3   C2    0.00   0.0  0
 K44  CONST_06  N8    C7   C3   C2  180.00   0.0  0
 K44  CONST_07  C4    C1   C2   C3    0.00   0.0  0
 K44  CONST_08  C4    C6   C7   C3    0.00   0.0  0
 K44  CONST_09  N5    C6   C7   C3  180.00   0.0  0
 K44  CONST_10  C9    N8   C7   C3  180.00   0.0  0
 K44  CONST_11  C9    N5   C6   C4  180.00   0.0  0
 K44  CONST_12  N8    C7   C6   C4  180.00   0.0  0
 K44  CONST_13  N8    C7   C6   N5    0.00   0.0  0
 K44  CONST_14  C7    N8   C9   N5    0.00   0.0  0
 K44  CONST_15  N8    C9   N5   C6    0.00   0.0  0
 K44  CONST_16  C9    N8   C7   C6    0.00   0.0  0
 K44  CONST_17  C9    N5   C6   C7    0.00   0.0  0
 K44  CONST_18  BR13  C3   C2   C1  180.00   0.0  0
 K44  CONST_19  BR10  C4   C1   C2  180.00   0.0  0
 K44  CONST_20  BR11  C1   C2   C3  180.00   0.0  0
 K44  CONST_21  BR12  C2   C1   C4  180.00   0.0  0
 K44  CONST_22  BR10  C4   C6   N5    0.00   0.0  0
 K44  CONST_23  BR11  C1   C4   C6  180.00   0.0  0
 K44  CONST_24  BR13  C3   C7   C6  180.00   0.0  0
 K44  CONST_25  BR12  C2   C3   C7  180.00   0.0  0
 K44  CONST_26  BR10  C4   C6   C7  180.00   0.0  0
 K44  CONST_27  BR13  C3   C7   N8    0.00   0.0  0
 K44  Var_01    C14   C12  N8   C7  178.23  30.0  1
 K44  Var_02    N10   C14  C12  N8   19.27  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K44  chir_01  N10  C11  C9  C14  negativ

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
 K44  plan-1  C1    0.020
 K44  plan-1  C2    0.020
 K44  plan-1  C3    0.020
 K44  plan-1  C4    0.020
 K44  plan-1  N5    0.020
 K44  plan-1  C6    0.020
 K44  plan-1  C7    0.020
 K44  plan-1  N8    0.020
 K44  plan-1  C9    0.020
 K44  plan-1  N10   0.020
 K44  plan-1  C12   0.020
 K44  plan-1  BR10  0.020
 K44  plan-1  BR11  0.020
 K44  plan-1  BR12  0.020
 K44  plan-1  BR13  0.020

