# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 03:36:05 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 6-bromanyl-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1[nH]c2cc(Br)ccc2c1
#
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
 4ZU  4ZU  '6-bromanyl-1H-indole-2-carboxylic acid'  ligand  18  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4ZU
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
 4ZU  O01   O   O      0  -0.584   5.1878  -0.4992  -0.0368
 4ZU  C02   C   C      0   0.364   4.3301   0.4005  -0.0342
 4ZU  O03   O   OC    -1  -0.601   4.5079   1.6342  -0.0346
 4ZU  C04   C   CR5    0   0.171   2.8952  -0.0517  -0.0295
 4ZU  C05   C   CR15   0  -0.428   2.3640  -1.3142  -0.0315
 4ZU  C06   C   CR56   0   0.069   0.9462  -1.1706  -0.0282
 4ZU  C07   C   CR16   0  -0.340  -0.1324  -2.0621  -0.0264
 4ZU  C08   C   CR16   0  -0.250  -1.4222  -1.5713  -0.0220
 4ZU  C09   C   CR6    0  -0.139  -1.6441  -0.1849  -0.0188
 4ZU  BR10  BR  BR     0  -0.068  -3.4309   0.4429  -0.0141
 4ZU  C11   C   CR16   0  -0.281  -0.6168   0.7353  -0.0190
 4ZU  C12   C   CR56   0   0.352   0.6793   0.2202  -0.0238
 4ZU  N13   N   NR15   0  -0.711   1.8756   0.8621  -0.0237
 4ZU  H2    H   HCR5   0   0.245   2.9233  -2.2360  -0.0363
 4ZU  H3    H   HCR6   0   0.256   0.0339  -3.1320  -0.0287
 4ZU  H4    H   HCR6   0   0.268  -2.2580  -2.2576  -0.0207
 4ZU  H5    H   HCR6   0   0.280  -0.7970   1.8022  -0.0158
 4ZU  H6    H   HNR5   0   0.399   2.0240   1.8584  -0.0284

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
 4ZU  C08   C07  aromatic  1.380  0.020  1.380
 4ZU  C08   C09  aromatic  1.404  0.020  1.404
 4ZU  BR10  C09  single    1.894  0.020  1.894
 4ZU  C07   C06  aromatic  1.399  0.020  1.399
 4ZU  C09   C11  aromatic  1.379  0.020  1.379
 4ZU  C06   C12  aromatic  1.416  0.020  1.416
 4ZU  C06   C05  aromatic  1.425  0.020  1.425
 4ZU  C11   C12  aromatic  1.395  0.020  1.395
 4ZU  C12   N13  aromatic  1.358  0.020  1.358
 4ZU  C05   C04  aromatic  1.370  0.020  1.370
 4ZU  N13   C04  aromatic  1.369  0.020  1.369
 4ZU  C04   C02  single    1.505  0.020  1.505
 4ZU  C02   O01  deloc     1.243  0.020  1.243
 4ZU  C02   O03  deloc     1.246  0.020  1.246
 4ZU  C05   H2   single    0.930  0.020  1.080
 4ZU  C07   H3   single    0.930  0.020  1.080
 4ZU  C08   H4   single    0.930  0.020  1.080
 4ZU  C11   H5   single    0.930  0.020  1.080
 4ZU  N13   H6   single    0.860  0.020  1.020

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
 4ZU  C04   C02  O03   115.69  3.000
 4ZU  O03   C02  O01   128.17  3.000
 4ZU  C04   C02  O01   116.14  3.000
 4ZU  N13   C04  C05   109.05  3.000
 4ZU  N13   C04  C02   120.64  3.000
 4ZU  C05   C04  C02   130.31  3.000
 4ZU  H2    C05  C06   127.03  3.000
 4ZU  H2    C05  C04   125.94  3.000
 4ZU  C06   C05  C04   107.04  3.000
 4ZU  C12   C06  C07   118.71  3.000
 4ZU  C12   C06  C05   106.65  3.000
 4ZU  C07   C06  C05   134.65  3.000
 4ZU  H3    C07  C08   119.67  3.000
 4ZU  H3    C07  C06   120.73  3.000
 4ZU  C08   C07  C06   119.60  3.000
 4ZU  H4    C08  C09   120.30  3.000
 4ZU  H4    C08  C07   119.78  3.000
 4ZU  C09   C08  C07   119.92  3.000
 4ZU  C11   C09  BR10  118.79  3.000
 4ZU  C11   C09  C08   122.76  3.000
 4ZU  BR10  C09  C08   118.45  3.000
 4ZU  H5    C11  C12   121.26  3.000
 4ZU  H5    C11  C09   122.27  3.000
 4ZU  C12   C11  C09   116.48  3.000
 4ZU  N13   C12  C11   130.11  3.000
 4ZU  N13   C12  C06   107.35  3.000
 4ZU  C11   C12  C06   122.54  3.000
 4ZU  H6    N13  C12   126.69  3.000
 4ZU  H6    N13  C04   123.39  3.000
 4ZU  C12   N13  C04   109.92  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
 4ZU  CONST_01  C07   C06  C05  C04   180.00   0.0  0
 4ZU  CONST_02  C12   C06  C05  C04     0.00   0.0  0
 4ZU  CONST_03  C06   C12  N13  C04     0.00   0.0  0
 4ZU  CONST_04  C11   C12  N13  C04   180.00   0.0  0
 4ZU  CONST_05  C08   C07  C06  C05   180.00   0.0  0
 4ZU  CONST_06  C11   C12  C06  C05   180.00   0.0  0
 4ZU  CONST_07  N13   C12  C06  C05     0.00   0.0  0
 4ZU  CONST_08  C12   N13  C04  C05     0.00   0.0  0
 4ZU  CONST_09  C09   C08  C07  C06     0.00   0.0  0
 4ZU  CONST_10  C09   C11  C12  C06     0.00   0.0  0
 4ZU  CONST_11  N13   C04  C05  C06     0.00   0.0  0
 4ZU  CONST_12  C11   C09  C08  C07     0.00   0.0  0
 4ZU  CONST_13  C11   C12  C06  C07     0.00   0.0  0
 4ZU  CONST_14  N13   C12  C06  C07   180.00   0.0  0
 4ZU  CONST_15  C12   C06  C07  C08     0.00   0.0  0
 4ZU  CONST_16  C12   C11  C09  C08     0.00   0.0  0
 4ZU  CONST_17  N13   C12  C11  C09   180.00   0.0  0
 4ZU  CONST_18  C06   C05  C04  C02   180.00   0.0  0
 4ZU  CONST_19  C12   N13  C04  C02   180.00   0.0  0
 4ZU  CONST_20  BR10  C09  C08  C07   180.00   0.0  0
 4ZU  CONST_21  C12   C11  C09  BR10  180.00   0.0  0
 4ZU  CONST_22  H3    C07  C06  C05     0.00   0.0  0
 4ZU  CONST_23  H6    N13  C04  C05   180.00   0.0  0
 4ZU  CONST_24  H4    C08  C07  C06   180.00   0.0  0
 4ZU  CONST_25  H5    C11  C12  C06   180.00   0.0  0
 4ZU  CONST_26  H2    C05  C06  C07     0.00   0.0  0
 4ZU  Var_01    C05   C04  C02  O01    -0.21  30.0  2

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
 4ZU  plan-1  C02   0.020
 4ZU  plan-1  C04   0.020
 4ZU  plan-1  C05   0.020
 4ZU  plan-1  C06   0.020
 4ZU  plan-1  C07   0.020
 4ZU  plan-1  C08   0.020
 4ZU  plan-1  C09   0.020
 4ZU  plan-1  BR10  0.020
 4ZU  plan-1  C11   0.020
 4ZU  plan-1  C12   0.020
 4ZU  plan-1  N13   0.020
 4ZU  plan-1  H2    0.020
 4ZU  plan-1  H3    0.020
 4ZU  plan-1  H4    0.020
 4ZU  plan-1  H5    0.020
 4ZU  plan-1  H6    0.020
 4ZU  plan-2  O01   0.020
 4ZU  plan-2  C02   0.020
 4ZU  plan-2  O03   0.020
 4ZU  plan-2  C04   0.020

