# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:30:14 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23
#
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
 X29  X29  4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol  ligand  26  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X29
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
 X29  C01  C   CR6   0  -0.241   2.5754   0.3793   0.8354
 X29  C02  C   CR16  0  -0.118   3.4476   1.2993   0.1820
 X29  C03  C   CR16  0  -0.366   2.9473   2.1919  -0.7101
 X29  C04  C   CR16  0   0.064   1.2428   0.3831   0.6011
 X29  N05  N   N     0  -0.546   0.7582   1.3047  -0.2852
 X29  C06  C   CR56  0   0.491   1.5576   2.1936  -0.9642
 X29  N07  N   N     0  -0.343   0.8158   2.9181  -1.7738
 X29  N08  N   N     0  -0.286  -0.4526   2.5162  -1.6218
 X29  C09  C   CR5   0   0.326  -0.5103   1.5549  -0.7364
 X29  BR1  BR  BR    0   0.009   3.2939  -0.8656   2.0396
 X29  C11  C   CR6   0  -0.132  -1.6974   0.8152  -0.3146
 X29  C12  C   CR6   0   0.361  -2.1515   0.8523   1.0108
 X29  C13  C   CR16  0  -0.427  -3.2631   0.1133   1.3885
 X29  C14  C   CR6   0   0.446  -3.9585  -0.6488   0.4586
 X29  C15  C   CR6   0  -0.183  -3.5223  -0.6532  -0.8714
 X29  C16  C   CR16  0  -0.220  -2.4088   0.0663  -1.2471
 X29  O17  O   OH1   0  -0.603  -5.0215  -1.3341   0.8827
 X29  O18  O   OH1   0  -0.612  -1.5402   1.5728   1.9673
 X29  CL1  CL  CL    0  -0.111  -4.3956  -1.5915  -2.0385
 X29  H1   H   HCR6  0   0.302   4.5073   1.2809   0.3946
 X29  H2   H   HCR6  0   0.304   3.5824   2.8951  -1.2288
 X29  H3   H   HCR6  0   0.337   0.5359  -0.2978   1.0518
 X29  H4   H   HCR6  0   0.291  -3.6071   0.1447   2.4147
 X29  H5   H   HCR6  0   0.295  -2.0731   0.0386  -2.2751
 X29  H6   H   HOH1  0   0.474  -5.4449  -1.8116   0.1569
 X29  H7   H   HOH1  0   0.486  -0.9990   2.2789   1.5941

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
 X29  O18  C12  single    1.345  0.020  1.345
 X29  N07  N08  aromatic  1.339  0.020  1.339
 X29  N07  C06  aromatic  1.316  0.020  1.316
 X29  N08  C09  aromatic  1.308  0.020  1.308
 X29  C12  C13  aromatic  1.387  0.020  1.387
 X29  C12  C11  aromatic  1.402  0.020  1.402
 X29  C06  C03  aromatic  1.413  0.020  1.413
 X29  C06  N05  aromatic  1.375  0.020  1.375
 X29  C13  C14  aromatic  1.389  0.020  1.389
 X29  C09  C11  single    1.461  0.020  1.461
 X29  C09  N05  aromatic  1.369  0.020  1.369
 X29  C03  C02  aromatic  1.357  0.020  1.357
 X29  C11  C16  aromatic  1.392  0.020  1.392
 X29  N05  C04  aromatic  1.367  0.020  1.367
 X29  C02  C01  aromatic  1.426  0.020  1.426
 X29  C04  C01  aromatic  1.353  0.020  1.353
 X29  C14  O17  single    1.334  0.020  1.334
 X29  C14  C15  aromatic  1.400  0.020  1.400
 X29  C01  BR1  single    1.875  0.020  1.875
 X29  C16  C15  aromatic  1.378  0.020  1.378
 X29  C15  CL1  single    1.734  0.020  1.734
 X29  C02  H1   single    0.930  0.020  1.080
 X29  C03  H2   single    0.930  0.020  1.080
 X29  C04  H3   single    0.930  0.020  1.080
 X29  C13  H4   single    0.930  0.020  1.080
 X29  C16  H5   single    0.930  0.020  1.080
 X29  O17  H6   single    0.850  0.020  0.980
 X29  O18  H7   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
 X29  BR1  C01  C04  119.37  3.000
 X29  BR1  C01  C02  119.22  3.000
 X29  C04  C01  C02  121.41  3.000
 X29  H1   C02  C03  120.11  3.000
 X29  H1   C02  C01  119.90  3.000
 X29  C03  C02  C01  119.99  3.000
 X29  H2   C03  C06  119.42  3.000
 X29  H2   C03  C02  121.80  3.000
 X29  C06  C03  C02  118.78  3.000
 X29  H3   C04  N05  117.61  3.000
 X29  H3   C04  C01  124.79  3.000
 X29  N05  C04  C01  117.59  3.000
 X29  C09  N05  C06  104.94  3.000
 X29  C09  N05  C04  131.68  3.000
 X29  C06  N05  C04  123.36  3.000
 X29  N07  C06  N05  109.40  3.000
 X29  N05  C06  C03  118.84  3.000
 X29  N07  C06  C03  131.76  3.000
 X29  N08  N07  C06  107.40  3.000
 X29  C09  N08  N07  109.82  3.000
 X29  C11  C09  N08  127.11  3.000
 X29  C11  C09  N05  124.41  3.000
 X29  N08  C09  N05  108.44  3.000
 X29  C16  C11  C12  118.84  3.000
 X29  C16  C11  C09  119.63  3.000
 X29  C12  C11  C09  121.53  3.000
 X29  O18  C12  C13  117.14  3.000
 X29  C13  C12  C11  120.20  3.000
 X29  O18  C12  C11  122.66  3.000
 X29  H4   C13  C14  119.43  3.000
 X29  H4   C13  C12  119.81  3.000
 X29  C14  C13  C12  120.75  3.000
 X29  O17  C14  C15  123.29  3.000
 X29  C15  C14  C13  118.81  3.000
 X29  O17  C14  C13  117.90  3.000
 X29  CL1  C15  C16  120.41  3.000
 X29  CL1  C15  C14  118.98  3.000
 X29  C16  C15  C14  120.61  3.000
 X29  H5   C16  C15  119.77  3.000
 X29  H5   C16  C11  119.46  3.000
 X29  C15  C16  C11  120.76  3.000
 X29  H6   O17  C14  111.35  3.000
 X29  H7   O18  C12  111.84  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
 X29  CONST_01  C06  C03  C02  C01    0.00  0.0  0
 X29  CONST_02  C06  N05  C04  C01    0.00  0.0  0
 X29  CONST_03  C09  N05  C04  C01  180.00  0.0  0
 X29  CONST_04  N07  C06  C03  C02  180.00  0.0  0
 X29  CONST_05  N05  C06  C03  C02    0.00  0.0  0
 X29  CONST_06  N05  C04  C01  C02    0.00  0.0  0
 X29  CONST_07  N08  N07  C06  C03  180.00  0.0  0
 X29  CONST_08  C09  N05  C06  C03  180.00  0.0  0
 X29  CONST_09  C04  N05  C06  C03    0.00  0.0  0
 X29  CONST_10  C04  C01  C02  C03    0.00  0.0  0
 X29  CONST_11  N07  C06  N05  C04  180.00  0.0  0
 X29  CONST_12  N08  C09  N05  C04  180.00  0.0  0
 X29  CONST_13  C11  C09  N05  C04    0.00  0.0  0
 X29  CONST_14  N08  N07  C06  N05    0.00  0.0  0
 X29  CONST_15  N07  N08  C09  N05    0.00  0.0  0
 X29  CONST_18  C09  N08  N07  C06    0.00  0.0  0
 X29  CONST_19  N08  C09  N05  C06    0.00  0.0  0
 X29  CONST_20  C11  C09  N05  C06  180.00  0.0  0
 X29  CONST_21  C11  C09  N08  N07  180.00  0.0  0
 X29  CONST_22  C09  N05  C06  N07    0.00  0.0  0
 X29  CONST_25  C13  C12  C11  C09  180.00  0.0  0
 X29  CONST_26  C15  C16  C11  C09  180.00  0.0  0
 X29  CONST_27  C14  C13  C12  C11    0.00  0.0  0
 X29  CONST_28  C14  C15  C16  C11    0.00  0.0  0
 X29  CONST_29  C15  C14  C13  C12    0.00  0.0  0
 X29  CONST_30  C15  C16  C11  C12    0.00  0.0  0
 X29  CONST_31  C16  C11  C12  C13    0.00  0.0  0
 X29  CONST_32  C16  C15  C14  C13    0.00  0.0  0
 X29  CONST_33  BR1  C01  C02  C03  180.00  0.0  0
 X29  CONST_34  BR1  C01  C04  N05  180.00  0.0  0
 X29  CONST_35  O18  C12  C11  C09    0.00  0.0  0
 X29  CONST_36  CL1  C15  C16  C11  180.00  0.0  0
 X29  CONST_37  O17  C14  C13  C12  180.00  0.0  0
 X29  CONST_38  CL1  C15  C14  C13  180.00  0.0  0
 X29  CONST_39  O18  C12  C13  C14  180.00  0.0  0
 X29  CONST_40  O18  C12  C11  C16  180.00  0.0  0
 X29  CONST_41  O17  C14  C15  C16  180.00  0.0  0
 X29  CONST_42  H2   C03  C02  C01  180.00  0.0  0
 X29  CONST_43  H3   C04  C01  C02  180.00  0.0  0
 X29  CONST_44  H1   C02  C01  C04  180.00  0.0  0
 X29  CONST_45  H5   C16  C11  C09    0.00  0.0  0
 X29  CONST_46  H4   C13  C12  C11  180.00  0.0  0

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
 X29  plan-1  C09  0.020
 X29  plan-1  C11  0.020
 X29  plan-1  C12  0.020
 X29  plan-1  C13  0.020
 X29  plan-1  C14  0.020
 X29  plan-1  C15  0.020
 X29  plan-1  C16  0.020
 X29  plan-1  O17  0.020
 X29  plan-1  O18  0.020
 X29  plan-1  CL1  0.020
 X29  plan-1  H4   0.020
 X29  plan-1  H5   0.020
 X29  plan-2  C01  0.020
 X29  plan-2  C02  0.020
 X29  plan-2  C03  0.020
 X29  plan-2  C04  0.020
 X29  plan-2  N05  0.020
 X29  plan-2  C06  0.020
 X29  plan-2  N07  0.020
 X29  plan-2  N08  0.020
 X29  plan-2  C09  0.020
 X29  plan-2  BR1  0.020
 X29  plan-2  C11  0.020
 X29  plan-2  H1   0.020
 X29  plan-2  H2   0.020
 X29  plan-2  H3   0.020

