# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:21:41 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)Cc1c[nH]c2ccc(Br)cc12
#
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
 BB4  BB4  2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide  ligand  24  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BB4
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
 BB4  BR    BR  BR    0  -0.070   2.5445   1.6520  -0.1922
 BB4  N1    N   NH1   0  -0.374  -3.3835   1.9074   0.4439
 BB4  O2    O   O     0  -0.460  -3.5586   0.3299  -1.1666
 BB4  N3    N   NR15  0  -0.686  -0.9089  -3.2217  -0.0703
 BB4  C4    C   CR15  0  -0.073  -2.0790  -2.6750   0.3732
 BB4  C5    C   CR5   0   0.039  -1.9252  -1.3335   0.5747
 BB4  C6    C   CR56  0   0.049  -0.5697  -1.0339   0.2313
 BB4  C7    C   CR16  0  -0.343   0.1780   0.1478   0.2266
 BB4  C8    C   CR6   0  -0.119   1.4964   0.0730  -0.1710
 BB4  C9    C   CR16  0  -0.258   2.0979  -1.1321  -0.5649
 BB4  C10   C   CR16  0  -0.295   1.3687  -2.3049  -0.5663
 BB4  C11   C   CR56  0   0.363   0.0359  -2.2455  -0.1677
 BB4  C13   C   C     0   0.523  -3.3352   0.6392  -0.0124
 BB4  O14   O   OH1   0  -0.544  -3.9402   2.8800  -0.3324
 BB4  HN1   H   HNH1  0   0.415  -3.3836   2.1149   1.4328
 BB4  HN3   H   HNR5  0   0.414  -0.7707  -4.1966  -0.2770
 BB4  H4    H   HCR5  0   0.289  -2.9520  -3.2919   0.5187
 BB4  H7    H   HCR6  0   0.260  -0.2691   1.0876   0.5258
 BB4  H9    H   HCR6  0   0.273   3.1354  -1.1521  -0.8696
 BB4  H10   H   HCR6  0   0.272   1.8288  -3.2364  -0.8690
 BB4  H12   H   HCH2  0   0.300  -3.8604  -0.8977   1.3414
 BB4  H12A  H   HCH2  0   0.272  -2.6006   0.1421   1.9622
 BB4  HO14  H   HOH1  0   0.478  -3.2017   3.3650  -0.7216
 BB4  C12   C   CH2   0  -0.726  -2.9478  -0.3661   1.0580

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
 BB4  BR   C8    single    1.895  0.020  1.895
 BB4  N1   C13   single    1.349  0.020  1.349
 BB4  N1   O14   single    1.363  0.020  1.363
 BB4  O2   C13   double    1.216  0.020  1.216
 BB4  N3   C4    aromatic  1.366  0.020  1.366
 BB4  N3   C11   aromatic  1.362  0.020  1.362
 BB4  C4   C5    aromatic  1.365  0.020  1.365
 BB4  C5   C6    aromatic  1.430  0.020  1.430
 BB4  C5   C12   single    1.488  0.020  1.488
 BB4  C6   C7    aromatic  1.398  0.020  1.398
 BB4  C6   C11   aromatic  1.412  0.020  1.412
 BB4  C7   C8    aromatic  1.379  0.020  1.379
 BB4  C8   C9    aromatic  1.403  0.020  1.403
 BB4  C9   C10   aromatic  1.381  0.020  1.381
 BB4  C10  C11   aromatic  1.392  0.020  1.392
 BB4  C12  C13   single    1.519  0.020  1.519
 BB4  N1   HN1   single    0.890  0.020  1.040
 BB4  N3   HN3   single    0.860  0.020  1.020
 BB4  C4   H4    single    0.930  0.020  1.080
 BB4  C7   H7    single    0.930  0.020  1.080
 BB4  C9   H9    single    0.930  0.020  1.080
 BB4  C10  H10   single    0.930  0.020  1.080
 BB4  C12  H12   single    0.970  0.020  1.090
 BB4  C12  H12A  single    0.970  0.020  1.090
 BB4  O14  HO14  single    0.850  0.020  0.980

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
 BB4  HN1   N1   O14  114.25  3.000
 BB4  HN1   N1   C13  121.62  3.000
 BB4  O14   N1   C13  119.53  3.000
 BB4  HN3   N3   C11  125.77  3.000
 BB4  HN3   N3   C4   124.91  3.000
 BB4  C11   N3   C4   109.31  3.000
 BB4  H4    C4   C5   129.29  3.000
 BB4  H4    C4   N3   120.54  3.000
 BB4  C5    C4   N3   110.17  3.000
 BB4  C12   C5   C6   126.38  3.000
 BB4  C12   C5   C4   127.53  3.000
 BB4  C6    C5   C4   106.10  3.000
 BB4  C11   C6   C7   119.65  3.000
 BB4  C11   C6   C5   107.14  3.000
 BB4  C7    C6   C5   133.21  3.000
 BB4  H7    C7   C8   121.43  3.000
 BB4  H7    C7   C6   120.78  3.000
 BB4  C8    C7   C6   117.80  3.000
 BB4  C9    C8   C7   122.50  3.000
 BB4  C9    C8   BR   118.37  3.000
 BB4  C7    C8   BR   119.12  3.000
 BB4  H9    C9   C10  119.38  3.000
 BB4  H9    C9   C8   120.41  3.000
 BB4  C10   C9   C8   120.21  3.000
 BB4  H10   C10  C11  121.59  3.000
 BB4  H10   C10  C9   120.44  3.000
 BB4  C11   C10  C9   117.96  3.000
 BB4  C10   C11  C6   121.88  3.000
 BB4  C10   C11  N3   130.83  3.000
 BB4  C6    C11  N3   107.29  3.000
 BB4  C12   C13  O2   123.21  3.000
 BB4  C12   C13  N1   113.15  3.000
 BB4  O2    C13  N1   123.63  3.000
 BB4  HO14  O14  N1   105.99  3.000
 BB4  H12A  C12  H12  106.05  3.000
 BB4  H12A  C12  C13  110.86  3.000
 BB4  H12   C12  C13  106.95  3.000
 BB4  H12A  C12  C5   110.64  3.000
 BB4  H12   C12  C5   109.98  3.000
 BB4  C13   C12  C5   112.13  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
 BB4  CONST_01  C6   C5   C4   N3      0.00   0.0  0
 BB4  CONST_02  C5   C6   C11  N3      0.00   0.0  0
 BB4  CONST_03  C7   C6   C11  N3    180.00   0.0  0
 BB4  CONST_04  C9   C10  C11  N3    180.00   0.0  0
 BB4  CONST_05  C6   C11  N3   C4      0.00   0.0  0
 BB4  CONST_06  C10  C11  N3   C4    180.00   0.0  0
 BB4  CONST_07  C7   C6   C5   C4    180.00   0.0  0
 BB4  CONST_08  C11  C6   C5   C4      0.00   0.0  0
 BB4  CONST_09  C11  N3   C4   C5      0.00   0.0  0
 BB4  CONST_10  C8   C7   C6   C5    180.00   0.0  0
 BB4  CONST_11  C10  C11  C6   C5    180.00   0.0  0
 BB4  CONST_12  C9   C8   C7   C6      0.00   0.0  0
 BB4  CONST_13  C9   C10  C11  C6      0.00   0.0  0
 BB4  CONST_14  C10  C11  C6   C7      0.00   0.0  0
 BB4  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 BB4  CONST_16  C11  C6   C7   C8      0.00   0.0  0
 BB4  CONST_17  C11  C10  C9   C8      0.00   0.0  0
 BB4  CONST_18  C6   C7   C8   BR    180.00   0.0  0
 BB4  CONST_19  C10  C9   C8   BR    180.00   0.0  0
 BB4  CONST_20  C12  C5   C4   N3    180.00   0.0  0
 BB4  CONST_21  C12  C5   C6   C7      0.00   0.0  0
 BB4  CONST_22  C12  C5   C6   C11   180.00   0.0  0
 BB4  CONST_23  H10  C10  C11  N3      0.00   0.0  0
 BB4  CONST_24  HN3  N3   C4   C5    180.00   0.0  0
 BB4  CONST_25  H7   C7   C6   C5      0.00   0.0  0
 BB4  CONST_26  H4   C4   C5   C6    180.00   0.0  0
 BB4  CONST_27  H9   C9   C8   C7    180.00   0.0  0
 BB4  CONST_28  O14  N1   C13  O2      0.00   0.0  0
 BB4  CONST_29  O14  N1   C13  C12   180.00   0.0  0
 BB4  CONST_30  HN1  N1   C13  O2    180.00   0.0  0
 BB4  Var_01    C13  C12  C5   C4   -113.10  30.0  2
 BB4  Var_02    C5   C12  C13  N1   -134.55  30.0  1

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
 BB4  plan-1  BR   0.020
 BB4  plan-1  N3   0.020
 BB4  plan-1  C4   0.020
 BB4  plan-1  C5   0.020
 BB4  plan-1  C6   0.020
 BB4  plan-1  C7   0.020
 BB4  plan-1  C8   0.020
 BB4  plan-1  C9   0.020
 BB4  plan-1  C10  0.020
 BB4  plan-1  C11  0.020
 BB4  plan-1  HN3  0.020
 BB4  plan-1  H4   0.020
 BB4  plan-1  H7   0.020
 BB4  plan-1  H9   0.020
 BB4  plan-1  H10  0.020
 BB4  plan-1  C12  0.020
 BB4  plan-2  N1   0.020
 BB4  plan-2  O2   0.020
 BB4  plan-2  C13  0.020
 BB4  plan-2  O14  0.020
 BB4  plan-2  HN1  0.020
 BB4  plan-2  C12  0.020

