# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 14:07:20 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc(cn1)c2cnc3[nH]c(cc3c2)c4ccccc4
#
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
 WEG  WEG  2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine  ligand  32  20  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WEG
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
 WEG  C5   C  CR16  0  -0.262  -6.5269   1.7234  -28.1522
 WEG  C7   C  CR16  0  -0.235  -5.2068   1.9727  -27.8043
 WEG  N12  N  NR15  0  -0.736  -4.4044   5.1431  -24.9580
 WEG  C15  C  CR15  0  -0.487  -6.4542   4.9831  -24.0755
 WEG  C17  C  CR56  0   0.067  -5.6989   5.9013  -23.2947
 WEG  C20  C  CR15  0  -0.010  -5.9000   8.1709  -19.4599
 WEG  C28  C  CR6   0  -0.008  -4.8885   7.4899  -21.7060
 WEG  C1   C  CR16  0  -0.318  -7.2490   3.3229  -26.5060
 WEG  C11  C  CR6   0   0.068  -5.9232   3.5793  -26.1446
 WEG  C14  C  CR5   0   0.390  -5.6339   4.5408  -25.0846
 WEG  C18  C  CR16  0  -0.313  -5.9266   6.6904  -22.1715
 WEG  C25  C  CR15  0  -0.115  -4.3530   9.5337  -20.2125
 WEG  C27  C  CR5   0  -0.118  -5.0418   8.3423  -20.5287
 WEG  C29  C  CR16  0  -0.141  -3.6618   7.4651  -22.3978
 WEG  C3   C  CR16  0  -0.234  -7.5470   2.4016  -27.4959
 WEG  C32  C  CR56  0   0.441  -4.4182   5.9795  -23.8856
 WEG  C9   C  CR16  0  -0.308  -4.9056   2.8899  -26.8082
 WEG  N22  N  NR15  0  -0.426  -5.6862   9.2016  -18.6290
 WEG  N23  N  N     0  -0.261  -4.7556  10.0408  -19.0633
 WEG  N31  N  N     0  -0.416  -3.4152   6.7337  -23.4722
 WEG  H1   H  HCR6  0   0.259  -6.7602   1.0066  -28.9285
 WEG  H2   H  HCR6  0   0.260  -4.4043   1.4469  -28.3048
 WEG  H4   H  HCR5  0   0.257  -7.4682   4.6623  -23.8967
 WEG  H5   H  HCR5  0   0.288  -6.6192   7.3992  -19.2367
 WEG  H6   H  HCR6  0   0.255  -8.0547   3.8579  -26.0199
 WEG  H7   H  HCR6  0   0.253  -6.8927   6.6942  -21.6807
 WEG  H8   H  HCR5  0   0.255  -3.5933  10.0369  -20.7920
 WEG  H9   H  HCR6  0   0.250  -2.8369   8.0723  -22.0403
 WEG  H10  H  HCR6  0   0.260  -8.5799   2.2196  -27.7632
 WEG  H11  H  HCR6  0   0.253  -3.8675   3.0453  -26.5419
 WEG  H12  H  HNR5  0   0.421  -6.1480   9.3757  -17.7502
 WEG  H3   H  HNR5  0   0.413  -3.6302   5.0530  -25.5966

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
 WEG  C5   C7   aromatic  1.388  0.020  1.388
 WEG  C5   C3   aromatic  1.390  0.020  1.390
 WEG  C7   C9   aromatic  1.387  0.020  1.387
 WEG  C3   C1   aromatic  1.385  0.020  1.385
 WEG  C9   C11  aromatic  1.397  0.020  1.397
 WEG  C1   C11  aromatic  1.398  0.020  1.398
 WEG  C11  C14  single    1.460  0.020  1.460
 WEG  C14  N12  aromatic  1.375  0.020  1.375
 WEG  C14  C15  aromatic  1.374  0.020  1.374
 WEG  N12  C32  aromatic  1.360  0.020  1.360
 WEG  C15  C17  aromatic  1.422  0.020  1.422
 WEG  C32  N31  aromatic  1.321  0.020  1.321
 WEG  C32  C17  aromatic  1.413  0.020  1.413
 WEG  N31  C29  aromatic  1.323  0.020  1.323
 WEG  C17  C18  aromatic  1.392  0.020  1.392
 WEG  C29  C28  aromatic  1.409  0.020  1.409
 WEG  C18  C28  aromatic  1.391  0.020  1.391
 WEG  C28  C27  single    1.461  0.020  1.461
 WEG  C27  C25  aromatic  1.412  0.020  1.412
 WEG  C27  C20  aromatic  1.381  0.020  1.381
 WEG  C25  N23  aromatic  1.319  0.020  1.319
 WEG  C20  N22  aromatic  1.341  0.020  1.341
 WEG  N23  N22  aromatic  1.326  0.020  1.326
 WEG  C5   H1   single    0.930  0.020  1.080
 WEG  C7   H2   single    0.930  0.020  1.080
 WEG  N12  H3   single    0.860  0.020  1.020
 WEG  C15  H4   single    0.930  0.020  1.080
 WEG  C20  H5   single    0.930  0.020  1.080
 WEG  C1   H6   single    0.930  0.020  1.080
 WEG  C18  H7   single    0.930  0.020  1.080
 WEG  C25  H8   single    0.930  0.020  1.080
 WEG  C29  H9   single    0.930  0.020  1.080
 WEG  C3   H10  single    0.930  0.020  1.080
 WEG  C9   H11  single    0.930  0.020  1.080
 WEG  N22  H12  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
 WEG  H1   C5   C3   120.25  3.000
 WEG  H1   C5   C7   120.26  3.000
 WEG  C3   C5   C7   119.49  3.000
 WEG  H2   C7   C9   119.50  3.000
 WEG  H2   C7   C5   120.15  3.000
 WEG  C9   C7   C5   120.35  3.000
 WEG  H3   N12  C32  124.22  3.000
 WEG  H3   N12  C14  126.13  3.000
 WEG  C32  N12  C14  109.45  3.000
 WEG  H4   C15  C14  125.97  3.000
 WEG  H4   C15  C17  126.90  3.000
 WEG  C14  C15  C17  107.10  3.000
 WEG  C32  C17  C18  117.04  3.000
 WEG  C18  C17  C15  136.24  3.000
 WEG  C32  C17  C15  106.72  3.000
 WEG  H5   C20  N22  121.89  3.000
 WEG  H5   C20  C27  131.55  3.000
 WEG  N22  C20  C27  106.56  3.000
 WEG  C29  C28  C27  119.82  3.000
 WEG  C27  C28  C18  121.78  3.000
 WEG  C29  C28  C18  118.40  3.000
 WEG  H6   C1   C3   119.32  3.000
 WEG  H6   C1   C11  119.95  3.000
 WEG  C3   C1   C11  120.73  3.000
 WEG  C9   C11  C14  121.71  3.000
 WEG  C14  C11  C1   119.76  3.000
 WEG  C9   C11  C1   118.53  3.000
 WEG  C11  C14  C15  128.84  3.000
 WEG  C15  C14  N12  108.99  3.000
 WEG  C11  C14  N12  122.17  3.000
 WEG  H7   C18  C28  120.79  3.000
 WEG  H7   C18  C17  120.90  3.000
 WEG  C28  C18  C17  118.30  3.000
 WEG  H8   C25  N23  120.21  3.000
 WEG  H8   C25  C27  128.03  3.000
 WEG  N23  C25  C27  111.75  3.000
 WEG  C25  C27  C28  128.41  3.000
 WEG  C25  C27  C20  103.56  3.000
 WEG  C28  C27  C20  128.03  3.000
 WEG  H9   C29  N31  115.81  3.000
 WEG  H9   C29  C28  119.37  3.000
 WEG  N31  C29  C28  124.82  3.000
 WEG  H10  C3   C1   119.59  3.000
 WEG  H10  C3   C5   120.12  3.000
 WEG  C1   C3   C5   120.28  3.000
 WEG  N31  C32  C17  126.09  3.000
 WEG  C17  C32  N12  107.75  3.000
 WEG  N31  C32  N12  126.16  3.000
 WEG  H11  C9   C11  120.71  3.000
 WEG  H11  C9   C7   118.66  3.000
 WEG  C11  C9   C7   120.62  3.000
 WEG  H12  N22  N23  119.85  3.000
 WEG  H12  N22  C20  126.86  3.000
 WEG  N23  N22  C20  113.29  3.000
 WEG  N22  N23  C25  104.84  3.000
 WEG  C32  N31  C29  115.35  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
 WEG  CONST_01  C11  C9   C7   C5     0.00  0.0  0
 WEG  CONST_02  C11  C1   C3   C5     0.00  0.0  0
 WEG  CONST_03  C1   C3   C5   C7     0.00  0.0  0
 WEG  CONST_04  C1   C11  C9   C7     0.00  0.0  0
 WEG  CONST_05  C14  C11  C9   C7   180.00  0.0  0
 WEG  CONST_08  C17  C15  C14  N12    0.00  0.0  0
 WEG  CONST_09  C29  N31  C32  N12  180.00  0.0  0
 WEG  CONST_10  C15  C17  C32  N12    0.00  0.0  0
 WEG  CONST_11  C18  C17  C32  N12  180.00  0.0  0
 WEG  CONST_14  C32  N12  C14  C15    0.00  0.0  0
 WEG  CONST_15  N31  C32  C17  C15  180.00  0.0  0
 WEG  CONST_16  C28  C18  C17  C15  180.00  0.0  0
 WEG  CONST_17  C11  C14  C15  C17  180.00  0.0  0
 WEG  CONST_18  C14  N12  C32  C17    0.00  0.0  0
 WEG  CONST_19  C29  N31  C32  C17    0.00  0.0  0
 WEG  CONST_20  C29  C28  C18  C17    0.00  0.0  0
 WEG  CONST_21  C27  C28  C18  C17  180.00  0.0  0
 WEG  CONST_24  N23  C25  C27  C20    0.00  0.0  0
 WEG  CONST_25  C25  N23  N22  C20    0.00  0.0  0
 WEG  CONST_26  C32  N31  C29  C28    0.00  0.0  0
 WEG  CONST_27  C32  C17  C18  C28    0.00  0.0  0
 WEG  CONST_28  N23  C25  C27  C28  180.00  0.0  0
 WEG  CONST_29  N22  C20  C27  C28  180.00  0.0  0
 WEG  CONST_30  C32  N12  C14  C11  180.00  0.0  0
 WEG  CONST_31  C3   C1   C11  C14  180.00  0.0  0
 WEG  CONST_32  N31  C32  N12  C14  180.00  0.0  0
 WEG  CONST_33  C32  C17  C15  C14    0.00  0.0  0
 WEG  CONST_34  C18  C17  C15  C14  180.00  0.0  0
 WEG  CONST_35  N31  C32  C17  C18    0.00  0.0  0
 WEG  CONST_36  N31  C29  C28  C18    0.00  0.0  0
 WEG  CONST_39  N22  C20  C27  C25    0.00  0.0  0
 WEG  CONST_40  N31  C29  C28  C27  180.00  0.0  0
 WEG  CONST_41  N22  N23  C25  C27    0.00  0.0  0
 WEG  CONST_42  N23  N22  C20  C27    0.00  0.0  0
 WEG  CONST_43  C9   C7   C5   C3     0.00  0.0  0
 WEG  CONST_44  C9   C11  C1   C3     0.00  0.0  0
 WEG  CONST_45  H11  C9   C7   C5   180.00  0.0  0
 WEG  CONST_46  H6   C1   C3   C5   180.00  0.0  0
 WEG  CONST_47  H10  C3   C5   C7   180.00  0.0  0
 WEG  CONST_48  H4   C15  C14  N12  180.00  0.0  0
 WEG  CONST_49  H3   N12  C14  C15  180.00  0.0  0
 WEG  CONST_50  H7   C18  C17  C15    0.00  0.0  0
 WEG  CONST_51  H8   C25  C27  C20  180.00  0.0  0
 WEG  CONST_52  H5   C20  C27  C28    0.00  0.0  0
 WEG  CONST_53  H1   C5   C3   C1   180.00  0.0  0
 WEG  CONST_54  H2   C7   C9   C11  180.00  0.0  0
 WEG  CONST_55  H9   C29  C28  C18  180.00  0.0  0
 WEG  CONST_56  H12  N22  N23  C25  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
 WEG  plan-1  C20  0.020
 WEG  plan-1  C28  0.020
 WEG  plan-1  C25  0.020
 WEG  plan-1  C27  0.020
 WEG  plan-1  N22  0.020
 WEG  plan-1  N23  0.020
 WEG  plan-1  H5   0.020
 WEG  plan-1  H8   0.020
 WEG  plan-1  H12  0.020
 WEG  plan-2  C5   0.020
 WEG  plan-2  C7   0.020
 WEG  plan-2  C1   0.020
 WEG  plan-2  C11  0.020
 WEG  plan-2  C14  0.020
 WEG  plan-2  C3   0.020
 WEG  plan-2  C9   0.020
 WEG  plan-2  H1   0.020
 WEG  plan-2  H2   0.020
 WEG  plan-2  H6   0.020
 WEG  plan-2  H10  0.020
 WEG  plan-2  H11  0.020
 WEG  plan-3  N12  0.020
 WEG  plan-3  C15  0.020
 WEG  plan-3  C17  0.020
 WEG  plan-3  C28  0.020
 WEG  plan-3  C11  0.020
 WEG  plan-3  C14  0.020
 WEG  plan-3  C18  0.020
 WEG  plan-3  C27  0.020
 WEG  plan-3  C29  0.020
 WEG  plan-3  C32  0.020
 WEG  plan-3  N31  0.020
 WEG  plan-3  H4   0.020
 WEG  plan-3  H7   0.020
 WEG  plan-3  H9   0.020
 WEG  plan-3  H3   0.020

