# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:37:38 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(n1cc(nn1)c2c[nH]c3ncccc23)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
 3RC  3RC  3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine  ligand  34  21  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3RC
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
 3RC  C1   C  CR16  0  -0.337   4.5472  -1.9473   0.6086
 3RC  C2   C  CR16  0  -0.090   5.4456  -1.3123  -0.2559
 3RC  N3   N  N     0  -0.424   5.1561  -0.2286  -0.9610
 3RC  C4   C  CR16  0  -0.244   3.2667  -1.4466   0.7669
 3RC  C5   C  CR56  0   0.008   2.9259  -0.3080   0.0390
 3RC  C6   C  CR56  0   0.469   3.9282   0.2352  -0.7972
 3RC  N7   N  NR15  0  -0.666   3.4046   1.3309  -1.4122
 3RC  C8   C  CR15  0  -0.058   2.1166   1.5033  -1.0037
 3RC  C9   C  CR5   0  -0.076   1.7684   0.5250  -0.1086
 3RC  C10  C  CR5   0   0.123   0.4877   0.3704   0.5472
 3RC  N11  N  N     0  -0.336   0.2175  -0.6569   1.3866
 3RC  N12  N  N     0  -0.091  -0.9887  -0.5433   1.8278
 3RC  N13  N  NR5   0  -0.244  -1.5137   0.5434   1.2983
 3RC  C14  C  CR15  0  -0.101  -0.6408   1.1562   0.4829
 3RC  C15  C  CH2   0  -0.423  -2.9033   0.8896   1.5424
 3RC  C16  C  CR6   0   0.126  -3.7938   0.4068   0.4292
 3RC  C17  C  CR16  0  -0.300  -4.3206   1.3043  -0.4921
 3RC  C18  C  CR16  0  -0.241  -5.1233   0.8540  -1.5332
 3RC  C19  C  CR16  0  -0.260  -5.4023  -0.4994  -1.6587
 3RC  C20  C  CR16  0  -0.241  -4.8785  -1.4017  -0.7397
 3RC  C21  C  CR16  0  -0.283  -4.0781  -0.9503   0.2988
 3RC  H1   H  HCR6  0   0.264   4.8656  -2.8294   1.1468
 3RC  H2   H  HCR6  0   0.257   6.4471  -1.7097  -0.3758
 3RC  H3   H  HCR6  0   0.262   2.5580  -1.9224   1.4304
 3RC  H4   H  HNR5  0   0.415   3.8889   1.9165  -2.0733
 3RC  H5   H  HCR5  0   0.293   1.5293   2.3228  -1.3866
 3RC  H6   H  HCR5  0   0.302  -0.8754   2.0648  -0.0452
 3RC  H7   H  HCH2  0   0.302  -3.1765   0.4391   2.4954
 3RC  H8   H  HCH2  0   0.299  -2.9679   1.9711   1.6550
 3RC  H9   H  HCR6  0   0.259  -4.1031   2.3618  -0.3976
 3RC  H10  H  HCR6  0   0.260  -5.5290   1.5610  -2.2449
 3RC  H11  H  HCR6  0   0.260  -6.0263  -0.8523  -2.4696
 3RC  H12  H  HCR6  0   0.260  -5.0971  -2.4576  -0.8315
 3RC  H13  H  HCR6  0   0.257  -3.6714  -1.6579   1.0120

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
 3RC  C18  C19  aromatic  1.388  0.020  1.388
 3RC  C18  C17  aromatic  1.390  0.020  1.390
 3RC  C19  C20  aromatic  1.390  0.020  1.390
 3RC  C17  C16  aromatic  1.390  0.020  1.390
 3RC  C20  C21  aromatic  1.387  0.020  1.387
 3RC  C16  C21  aromatic  1.393  0.020  1.393
 3RC  C16  C15  single    1.505  0.020  1.505
 3RC  C1   C4   aromatic  1.384  0.020  1.384
 3RC  C1   C2   aromatic  1.399  0.020  1.399
 3RC  C4   C5   aromatic  1.394  0.020  1.394
 3RC  C2   N3   aromatic  1.325  0.020  1.325
 3RC  C15  N13  single    1.453  0.020  1.453
 3RC  C14  N13  aromatic  1.343  0.020  1.343
 3RC  C14  C10  aromatic  1.377  0.020  1.377
 3RC  N3   C6   aromatic  1.323  0.020  1.323
 3RC  C5   C6   aromatic  1.414  0.020  1.414
 3RC  C5   C9   aromatic  1.434  0.020  1.434
 3RC  N13  N12  aromatic  1.318  0.020  1.318
 3RC  C6   N7   aromatic  1.361  0.020  1.361
 3RC  C10  C9   single    1.447  0.020  1.447
 3RC  C10  N11  aromatic  1.354  0.020  1.354
 3RC  C9   C8   aromatic  1.371  0.020  1.371
 3RC  N12  N11  aromatic  1.289  0.020  1.289
 3RC  N7   C8   aromatic  1.362  0.020  1.362
 3RC  C1   H1   single    0.930  0.020  1.080
 3RC  C2   H2   single    0.930  0.020  1.080
 3RC  C4   H3   single    0.930  0.020  1.080
 3RC  N7   H4   single    0.860  0.020  1.020
 3RC  C8   H5   single    0.930  0.020  1.080
 3RC  C14  H6   single    0.930  0.020  1.080
 3RC  C15  H7   single    0.970  0.020  1.090
 3RC  C15  H8   single    0.970  0.020  1.090
 3RC  C17  H9   single    0.930  0.020  1.080
 3RC  C18  H10  single    0.930  0.020  1.080
 3RC  C19  H11  single    0.930  0.020  1.080
 3RC  C20  H12  single    0.930  0.020  1.080
 3RC  C21  H13  single    0.930  0.020  1.080

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
 3RC  H1   C1   C4   120.70  3.000
 3RC  H1   C1   C2   119.26  3.000
 3RC  C4   C1   C2   120.04  3.000
 3RC  H2   C2   N3   116.28  3.000
 3RC  H2   C2   C1   119.68  3.000
 3RC  N3   C2   C1   124.04  3.000
 3RC  C6   N3   C2   115.07  3.000
 3RC  H3   C4   C5   121.32  3.000
 3RC  H3   C4   C1   121.16  3.000
 3RC  C5   C4   C1   117.52  3.000
 3RC  C9   C5   C6   106.75  3.000
 3RC  C9   C5   C4   136.54  3.000
 3RC  C6   C5   C4   116.71  3.000
 3RC  N7   C6   C5   107.68  3.000
 3RC  N7   C6   N3   125.69  3.000
 3RC  C5   C6   N3   126.63  3.000
 3RC  H4   N7   C8   125.30  3.000
 3RC  H4   N7   C6   125.42  3.000
 3RC  C8   N7   C6   109.27  3.000
 3RC  H5   C8   C9   129.47  3.000
 3RC  H5   C8   N7   120.30  3.000
 3RC  C9   C8   N7   110.22  3.000
 3RC  C10  C9   C8   126.65  3.000
 3RC  C8   C9   C5   106.07  3.000
 3RC  C10  C9   C5   127.29  3.000
 3RC  C14  C10  N11  107.36  3.000
 3RC  N11  C10  C9   122.59  3.000
 3RC  C14  C10  C9   130.04  3.000
 3RC  N12  N11  C10  109.39  3.000
 3RC  N13  N12  N11  107.93  3.000
 3RC  C15  N13  C14  127.97  3.000
 3RC  C14  N13  N12  111.18  3.000
 3RC  C15  N13  N12  120.67  3.000
 3RC  H6   C14  N13  122.77  3.000
 3RC  H6   C14  C10  133.09  3.000
 3RC  N13  C14  C10  104.13  3.000
 3RC  H8   C15  H7   107.78  3.000
 3RC  H8   C15  C16  111.09  3.000
 3RC  H7   C15  C16  111.48  3.000
 3RC  H8   C15  N13  108.10  3.000
 3RC  H7   C15  N13  106.76  3.000
 3RC  C16  C15  N13  111.42  3.000
 3RC  C21  C16  C17  119.33  3.000
 3RC  C21  C16  C15  120.17  3.000
 3RC  C17  C16  C15  120.49  3.000
 3RC  H9   C17  C18  119.83  3.000
 3RC  H9   C17  C16  119.75  3.000
 3RC  C18  C17  C16  120.41  3.000
 3RC  H10  C18  C19  120.16  3.000
 3RC  H10  C18  C17  119.84  3.000
 3RC  C19  C18  C17  120.00  3.000
 3RC  H11  C19  C20  120.05  3.000
 3RC  H11  C19  C18  120.12  3.000
 3RC  C20  C19  C18  119.83  3.000
 3RC  H12  C20  C21  119.85  3.000
 3RC  H12  C20  C19  120.07  3.000
 3RC  C21  C20  C19  120.08  3.000
 3RC  H13  C21  C20  119.80  3.000
 3RC  H13  C21  C16  119.87  3.000
 3RC  C20  C21  C16  120.34  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
 3RC  CONST_01  C6   C5   C4   C1      0.00   0.0  0
 3RC  CONST_02  C9   C5   C4   C1    180.00   0.0  0
 3RC  CONST_03  C6   N3   C2   C1      0.00   0.0  0
 3RC  CONST_04  C5   C4   C1   C2      0.00   0.0  0
 3RC  CONST_05  C5   C6   N3   C2      0.00   0.0  0
 3RC  CONST_06  N7   C6   N3   C2    180.00   0.0  0
 3RC  CONST_07  C4   C1   C2   N3      0.00   0.0  0
 3RC  CONST_08  C4   C5   C6   N3      0.00   0.0  0
 3RC  CONST_09  C9   C5   C6   N3    180.00   0.0  0
 3RC  CONST_10  C8   N7   C6   N3    180.00   0.0  0
 3RC  CONST_11  N7   C6   C5   C4    180.00   0.0  0
 3RC  CONST_12  C10  C9   C5   C4      0.00   0.0  0
 3RC  CONST_13  C8   C9   C5   C4    180.00   0.0  0
 3RC  CONST_14  C8   N7   C6   C5      0.00   0.0  0
 3RC  CONST_15  C14  C10  C9   C5    180.00   0.0  0
 3RC  CONST_16  N11  C10  C9   C5      0.00   0.0  0
 3RC  CONST_17  N7   C8   C9   C5      0.00   0.0  0
 3RC  CONST_18  C10  C9   C5   C6    180.00   0.0  0
 3RC  CONST_19  C8   C9   C5   C6      0.00   0.0  0
 3RC  CONST_20  C9   C8   N7   C6      0.00   0.0  0
 3RC  CONST_21  C9   C5   C6   N7      0.00   0.0  0
 3RC  CONST_22  C10  C9   C8   N7    180.00   0.0  0
 3RC  CONST_23  C14  C10  C9   C8      0.00   0.0  0
 3RC  CONST_24  N11  C10  C9   C8    180.00   0.0  0
 3RC  CONST_25  N13  C14  C10  C9    180.00   0.0  0
 3RC  CONST_26  N12  N11  C10  C9    180.00   0.0  0
 3RC  CONST_27  N12  N13  C14  C10     0.00   0.0  0
 3RC  CONST_28  N13  N12  N11  C10     0.00   0.0  0
 3RC  CONST_29  N13  C14  C10  N11     0.00   0.0  0
 3RC  CONST_30  C14  N13  N12  N11     0.00   0.0  0
 3RC  CONST_31  C14  C10  N11  N12     0.00   0.0  0
 3RC  CONST_32  C19  C18  C17  C16     0.00   0.0  0
 3RC  CONST_33  C19  C20  C21  C16     0.00   0.0  0
 3RC  CONST_34  C20  C19  C18  C17     0.00   0.0  0
 3RC  CONST_35  C20  C21  C16  C17     0.00   0.0  0
 3RC  CONST_36  C21  C20  C19  C18     0.00   0.0  0
 3RC  CONST_37  C21  C16  C17  C18     0.00   0.0  0
 3RC  CONST_38  C15  N13  C14  C10   180.00   0.0  0
 3RC  CONST_39  C15  N13  N12  N11   180.00   0.0  0
 3RC  CONST_40  C18  C17  C16  C15   180.00   0.0  0
 3RC  CONST_41  C20  C21  C16  C15   180.00   0.0  0
 3RC  CONST_42  H3   C4   C1   C2    180.00   0.0  0
 3RC  CONST_43  H1   C1   C2   N3    180.00   0.0  0
 3RC  CONST_44  H4   N7   C6   N3      0.00   0.0  0
 3RC  CONST_45  H2   C2   C1   C4    180.00   0.0  0
 3RC  CONST_46  H5   C8   C9   C5    180.00   0.0  0
 3RC  CONST_47  H6   C14  C10  C9      0.00   0.0  0
 3RC  CONST_48  H10  C18  C17  C16   180.00   0.0  0
 3RC  CONST_49  H12  C20  C21  C16   180.00   0.0  0
 3RC  CONST_50  H11  C19  C18  C17   180.00   0.0  0
 3RC  CONST_51  H13  C21  C16  C17   180.00   0.0  0
 3RC  CONST_52  H9   C17  C18  C19   180.00   0.0  0
 3RC  Var_01    C16  C15  N13  N12   -95.88  30.0  2
 3RC  Var_02    C17  C16  C15  N13  -105.90  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
 3RC  plan-1  C9   0.020
 3RC  plan-1  C10  0.020
 3RC  plan-1  N11  0.020
 3RC  plan-1  N12  0.020
 3RC  plan-1  N13  0.020
 3RC  plan-1  C14  0.020
 3RC  plan-1  C15  0.020
 3RC  plan-1  H6   0.020
 3RC  plan-2  C15  0.020
 3RC  plan-2  C16  0.020
 3RC  plan-2  C17  0.020
 3RC  plan-2  C18  0.020
 3RC  plan-2  C19  0.020
 3RC  plan-2  C20  0.020
 3RC  plan-2  C21  0.020
 3RC  plan-2  H9   0.020
 3RC  plan-2  H10  0.020
 3RC  plan-2  H11  0.020
 3RC  plan-2  H12  0.020
 3RC  plan-2  H13  0.020
 3RC  plan-3  C1   0.020
 3RC  plan-3  C2   0.020
 3RC  plan-3  N3   0.020
 3RC  plan-3  C4   0.020
 3RC  plan-3  C5   0.020
 3RC  plan-3  C6   0.020
 3RC  plan-3  N7   0.020
 3RC  plan-3  C8   0.020
 3RC  plan-3  C9   0.020
 3RC  plan-3  C10  0.020
 3RC  plan-3  H1   0.020
 3RC  plan-3  H2   0.020
 3RC  plan-3  H3   0.020
 3RC  plan-3  H4   0.020
 3RC  plan-3  H5   0.020

