# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:31:19 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-methyl-2-(4,5,6,7-tetrabromo-1-methyl-benzimidazol-2-yl)sulfanyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
#
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
 K74  K74  N-methyl-2-(4,5,6,7-tetrabromo-1-methyl-benzimidazol-2-yl)sulfanyl-ethanamide  ligand  29  20  .  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_K74
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
 K74  C1    C   CR6   0  -0.222   0.2784   1.2825   0.0346
 K74  C2    C   CR56  0   0.232  -0.6382   0.2379   0.0375
 K74  C3    C   CR56  0   0.445  -0.2080  -1.0997   0.0306
 K74  C4    C   CR6   0  -0.154   1.1483  -1.4133   0.0317
 K74  C5    C   CR6   0  -0.130   2.0622  -0.3588   0.0279
 K74  C6    C   CR6   0  -0.104   1.6325   0.9830   0.0279
 K74  N13   N   N     0  -0.436  -1.9958   0.3084   0.0476
 K74  C15   C   CR5   0   0.336  -2.3910  -0.9338   0.0441
 K74  N17   N   NR5   0  -0.560  -1.3695  -1.8393   0.0296
 K74  S20   S   S2    0   0.083  -4.0481  -1.4609   0.0663
 K74  C22   C   CH2   0  -0.677  -4.8456   0.1609  -0.0060
 K74  C24   C   C     0   0.571  -6.3390  -0.1003   0.0218
 K74  N26   N   NH1   0  -0.621  -7.0990   0.9933  -0.0414
 K74  O28   O   O     0  -0.489  -6.7842  -1.2368   0.0964
 K74  C30   C   CH3   0  -0.513  -8.5433   0.9349  -0.0234
 K74  BR32  BR  BR    0   0.029  -0.3855   3.0256   0.0416
 K74  BR34  BR  BR    0   0.036   2.8817   2.3776   0.0212
 K74  BR36  BR  BR    0   0.039   3.8981  -0.7344   0.0251
 K74  BR38  BR  BR    0   0.046   1.7424  -3.1885   0.0500
 K74  C40   C   CH3   0  -0.547  -1.5347  -3.2812  -0.0041
 K74  H22   H   HCH2  0   0.325  -4.5390   0.7714   0.8437
 K74  H22A  H   HCH2  0   0.325  -4.5537   0.6822  -0.9181
 K74  HN26  H   HNH1  0   0.414  -6.6582   1.8966  -0.1003
 K74  H30   H   HCH3  0   0.243  -8.9297   0.3468  -0.8558
 K74  H30A  H   HCH3  0   0.242  -8.9166   0.5057   0.9065
 K74  H30B  H   HCH3  0   0.255  -8.9260   1.9472  -0.1126
 K74  H40   H   HCH3  0   0.277  -1.1467  -3.7414   0.9005
 K74  H40A  H   HCH3  0   0.279  -2.5935  -3.5158  -0.0736
 K74  H40B  H   HCH3  0   0.278  -1.0489  -3.7046  -0.8779

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
 K74  C1   C2    aromatic  1.390  0.020  1.390
 K74  C1   C6    aromatic  1.387  0.020  1.387
 K74  C1   BR32  single    1.865  0.020  1.865
 K74  C2   C3    aromatic  1.405  0.020  1.405
 K74  C2   N13   aromatic  1.359  0.020  1.359
 K74  C3   C4    aromatic  1.392  0.020  1.392
 K74  C3   N17   aromatic  1.377  0.020  1.377
 K74  C4   C5    aromatic  1.395  0.020  1.395
 K74  C4   BR38  single    1.872  0.020  1.872
 K74  C5   C6    aromatic  1.409  0.020  1.409
 K74  C5   BR36  single    1.874  0.020  1.874
 K74  C6   BR34  single    1.872  0.020  1.872
 K74  N13  C15   aromatic  1.303  0.020  1.303
 K74  C15  N17   aromatic  1.365  0.020  1.365
 K74  C15  S20   single    1.739  0.020  1.739
 K74  N17  C40   single    1.452  0.020  1.452
 K74  S20  C22   single    1.809  0.020  1.809
 K74  C22  C24   single    1.516  0.020  1.516
 K74  C24  N26   single    1.333  0.020  1.333
 K74  C24  O28   double    1.223  0.020  1.223
 K74  N26  C30   single    1.446  0.020  1.446
 K74  C22  H22   single    0.970  0.020  1.090
 K74  C22  H22A  single    0.970  0.020  1.090
 K74  N26  HN26  single    0.860  0.020  1.020
 K74  C30  H30   single    0.970  0.020  1.090
 K74  C30  H30A  single    0.970  0.020  1.090
 K74  C30  H30B  single    0.970  0.020  1.090
 K74  C40  H40   single    0.970  0.020  1.090
 K74  C40  H40A  single    0.970  0.020  1.090
 K74  C40  H40B  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
 K74  BR32  C1   C6    123.32  3.000
 K74  BR32  C1   C2    117.89  3.000
 K74  C6    C1   C2    118.79  3.000
 K74  N13   C2   C3    110.80  3.000
 K74  N13   C2   C1    128.29  3.000
 K74  C3    C2   C1    120.91  3.000
 K74  N17   C3   C4    134.49  3.000
 K74  N17   C3   C2    104.66  3.000
 K74  C4    C3   C2    120.85  3.000
 K74  BR38  C4   C5    120.58  3.000
 K74  BR38  C4   C3    121.52  3.000
 K74  C5    C4   C3    117.90  3.000
 K74  BR36  C5   C6    119.32  3.000
 K74  BR36  C5   C4    119.35  3.000
 K74  C6    C5   C4    121.32  3.000
 K74  BR34  C6   C5    120.39  3.000
 K74  BR34  C6   C1    119.38  3.000
 K74  C5    C6   C1    120.23  3.000
 K74  C15   N13  C2    104.68  3.000
 K74  S20   C15  N17   120.80  3.000
 K74  S20   C15  N13   125.29  3.000
 K74  N17   C15  N13   113.90  3.000
 K74  C40   N17  C15   125.02  3.000
 K74  C40   N17  C3    129.01  3.000
 K74  C15   N17  C3    105.96  3.000
 K74  C22   S20  C15    98.50  3.000
 K74  H22A  C22  H22   107.99  3.000
 K74  H22A  C22  C24   111.18  3.000
 K74  H22   C22  C24   111.05  3.000
 K74  H22A  C22  S20   110.12  3.000
 K74  H22   C22  S20   110.30  3.000
 K74  C24   C22  S20   106.21  3.000
 K74  O28   C24  N26   123.90  3.000
 K74  O28   C24  C22   121.32  3.000
 K74  N26   C24  C22   114.79  3.000
 K74  HN26  N26  C30   118.32  3.000
 K74  HN26  N26  C24   119.29  3.000
 K74  C30   N26  C24   122.40  3.000
 K74  H30B  C30  H30A  108.45  3.000
 K74  H30B  C30  H30   108.38  3.000
 K74  H30A  C30  H30   108.52  3.000
 K74  H30B  C30  N26   108.26  3.000
 K74  H30A  C30  N26   111.63  3.000
 K74  H30   C30  N26   111.50  3.000
 K74  H40B  C40  H40A  107.47  3.000
 K74  H40B  C40  H40   110.19  3.000
 K74  H40A  C40  H40   108.05  3.000
 K74  H40B  C40  N17   110.80  3.000
 K74  H40A  C40  N17   109.08  3.000
 K74  H40   C40  N17   111.14  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
 K74  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 K74  CONST_02  N17   C3   C2   C1    180.00   0.0  0
 K74  CONST_03  C15   N13  C2   C1    180.00   0.0  0
 K74  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 K74  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 K74  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 K74  CONST_07  C15   N17  C3   C2      0.00   0.0  0
 K74  CONST_08  N17   C15  N13  C2      0.00   0.0  0
 K74  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 K74  CONST_10  C15   N13  C2   C3      0.00   0.0  0
 K74  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 K74  CONST_12  N13   C15  N17  C3      0.00   0.0  0
 K74  CONST_13  N13   C2   C3   C4    180.00   0.0  0
 K74  CONST_14  C15   N17  C3   C4    180.00   0.0  0
 K74  CONST_15  N17   C3   C4   C5    180.00   0.0  0
 K74  CONST_16  N13   C2   C1   C6    180.00   0.0  0
 K74  CONST_17  N17   C3   C2   N13     0.00   0.0  0
 K74  CONST_18  BR36  C5   C6   C1    180.00   0.0  0
 K74  CONST_19  BR34  C6   C1   C2    180.00   0.0  0
 K74  CONST_20  BR38  C4   C3   C2    180.00   0.0  0
 K74  CONST_21  C40   N17  C3   C2    180.00   0.0  0
 K74  CONST_22  S20   C15  N13  C2    180.00   0.0  0
 K74  CONST_23  BR32  C1   C2   C3    180.00   0.0  0
 K74  CONST_24  BR36  C5   C4   C3    180.00   0.0  0
 K74  CONST_25  S20   C15  N17  C3    180.00   0.0  0
 K74  CONST_26  C40   N17  C3   C4      0.00   0.0  0
 K74  CONST_27  BR34  C6   C5   C4    180.00   0.0  0
 K74  CONST_28  BR32  C1   C6   C5    180.00   0.0  0
 K74  CONST_29  BR38  C4   C5   C6    180.00   0.0  0
 K74  CONST_30  BR32  C1   C2   N13     0.00   0.0  0
 K74  CONST_31  C40   N17  C15  N13   180.00   0.0  0
 K74  CONST_32  BR38  C4   C3   N17     0.00   0.0  0
 K74  CONST_33  C30   N26  C24  C22   180.00   0.0  0
 K74  CONST_34  C30   N26  C24  O28     0.00   0.0  0
 K74  CONST_35  HN26  N26  C24  C22     0.00   0.0  0
 K74  Var_01    H40   C40  N17  C3     65.42  30.0  2
 K74  Var_02    C24   C22  S20  C15  -179.33  30.0  3
 K74  Var_03    N26   C24  C22  S20  -179.21  30.0  3
 K74  Var_04    H30   C30  N26  C24   -59.33  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
 K74  plan-1  C1    0.020
 K74  plan-1  C2    0.020
 K74  plan-1  C3    0.020
 K74  plan-1  C4    0.020
 K74  plan-1  C5    0.020
 K74  plan-1  C6    0.020
 K74  plan-1  N13   0.020
 K74  plan-1  C15   0.020
 K74  plan-1  N17   0.020
 K74  plan-1  S20   0.020
 K74  plan-1  BR32  0.020
 K74  plan-1  BR34  0.020
 K74  plan-1  BR36  0.020
 K74  plan-1  BR38  0.020
 K74  plan-1  C40   0.020
 K74  plan-2  C22   0.020
 K74  plan-2  C24   0.020
 K74  plan-2  N26   0.020
 K74  plan-2  O28   0.020
 K74  plan-2  C30   0.020
 K74  plan-2  HN26  0.020

