# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:53:20 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)Cc2c[nH]c3ncccc23
#
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
 T67  T67  1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one  ligand  37  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T67
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
 T67  N1   N  NT    0  -0.415  -4.7752  -0.1980  -0.1208
 T67  N3   N  NR15  0  -0.670   3.3078   2.0350   0.0827
 T67  C4   C  CH2   0  -0.322  -2.6694  -0.2757  -1.3578
 T67  C5   C  CH2   0  -0.270  -3.9318   0.5159  -1.0574
 T67  C7   C  CH2   0  -0.756   0.0573   0.5853  -0.8849
 T67  C8   C  CR5   0   0.029   1.4525   0.8978  -0.4746
 T67  C10  C  CR56  0   0.462   3.6712   0.7246   0.0598
 T67  C13  C  CR16  0  -0.249   2.6779  -1.4094  -0.3634
 T67  C1   C  CH3   0  -0.517  -6.0132   0.5059   0.1239
 T67  C11  C  CR16  0  -0.093   4.9890  -1.0727   0.2290
 T67  C12  C  CR16  0  -0.347   3.9343  -1.9303  -0.1035
 T67  C14  C  CR56  0   0.008   2.5251  -0.0284  -0.2875
 T67  C2   C  CH2   0  -0.277  -4.0603  -0.4705   1.1107
 T67  C3   C  CH2   0  -0.314  -2.7999  -1.2730   0.8349
 T67  C9   C  CR15  0  -0.060   1.9805   2.1343  -0.2414
 T67  N2   N  NT    0  -0.463  -1.9635  -0.5782  -0.1270
 T67  N4   N  N     0  -0.428   4.8781   0.2455   0.3165
 T67  O1   O  O     0  -0.490  -0.2052  -0.4107   1.2744
 T67  H9   H  HCH2  0   0.245  -2.9361  -1.2136  -1.8551
 T67  H8   H  HCH2  0   0.276  -2.0446   0.2894  -2.0430
 T67  H11  H  HCH2  0   0.244  -4.4812   0.6705  -1.9891
 T67  H10  H  HCH2  0   0.196  -3.6481   1.5136  -0.6780
 T67  H13  H  HCH2  0   0.284   0.0608   0.0017  -1.8109
 T67  H12  H  HCH2  0   0.292  -0.4715   1.5126  -1.1226
 T67  H18  H  HCR6  0   0.254   1.8497  -2.0588  -0.6186
 T67  H1   H  HCH3  0   0.193  -5.8678   1.4950   0.5859
 T67  H2   H  HCH3  0   0.234  -6.5487   0.6553  -0.8149
 T67  H3   H  HCH3  0   0.234  -6.6528  -0.0804   0.7853
 T67  H16  H  HCR6  0   0.253   5.9701  -1.4860   0.4342
 T67  H17  H  HCR6  0   0.261   4.1134  -2.9957  -0.1505
 T67  H5   H  HCH2  0   0.196  -3.7844   0.4582   1.6408
 T67  H4   H  HCH2  0   0.242  -4.7070  -1.0440   1.7791
 T67  H7   H  HCH2  0   0.264  -2.2466  -1.4332   1.7558
 T67  H6   H  HCH2  0   0.240  -3.0688  -2.2529   0.4278
 T67  H14  H  HCR5  0   0.287   1.4999   3.0992  -0.2872
 T67  C6   C  C     0   0.567  -0.7141  -0.1752   0.1884
 T67  H15  H  HNR5  0   0.409   3.9181   2.8081   0.2902

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
 T67  C1   N1   single    1.445  0.020  1.445
 T67  N1   C2   single    1.450  0.020  1.450
 T67  C2   C3   single    1.519  0.020  1.519
 T67  C3   N2   single    1.452  0.020  1.452
 T67  N2   C4   single    1.451  0.020  1.451
 T67  C4   C5   single    1.520  0.020  1.520
 T67  N2   C6   single    1.350  0.020  1.350
 T67  C6   O1   double    1.222  0.020  1.222
 T67  C6   C7   single    1.525  0.020  1.525
 T67  C7   C8   single    1.487  0.020  1.487
 T67  C8   C9   aromatic  1.365  0.020  1.365
 T67  C9   N3   aromatic  1.370  0.020  1.370
 T67  N3   C10  aromatic  1.360  0.020  1.360
 T67  C10  N4   aromatic  1.324  0.020  1.324
 T67  N4   C11  aromatic  1.326  0.020  1.326
 T67  C11  C12  aromatic  1.399  0.020  1.399
 T67  C12  C13  aromatic  1.385  0.020  1.385
 T67  C13  C14  aromatic  1.392  0.020  1.392
 T67  N1   C5   single    1.448  0.020  1.448
 T67  C8   C14  aromatic  1.429  0.020  1.429
 T67  C10  C14  aromatic  1.415  0.020  1.415
 T67  N3   H15  single    0.860  0.020  1.020
 T67  C4   H9   single    0.970  0.020  1.090
 T67  C4   H8   single    0.970  0.020  1.090
 T67  C5   H11  single    0.970  0.020  1.090
 T67  C5   H10  single    0.970  0.020  1.090
 T67  C7   H13  single    0.970  0.020  1.090
 T67  C7   H12  single    0.970  0.020  1.090
 T67  C13  H18  single    0.930  0.020  1.080
 T67  C1   H1   single    0.970  0.020  1.090
 T67  C1   H2   single    0.970  0.020  1.090
 T67  C1   H3   single    0.970  0.020  1.090
 T67  C11  H16  single    0.930  0.020  1.080
 T67  C12  H17  single    0.930  0.020  1.080
 T67  C2   H5   single    0.970  0.020  1.090
 T67  C2   H4   single    0.970  0.020  1.090
 T67  C3   H7   single    0.970  0.020  1.090
 T67  C3   H6   single    0.970  0.020  1.090
 T67  C9   H14  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
 T67  C2   N1   C1   111.73  3.000
 T67  C2   N1   C5   110.78  3.000
 T67  C1   N1   C5   111.60  3.000
 T67  H15  N3   C9   125.48  3.000
 T67  H15  N3   C10  125.56  3.000
 T67  C9   N3   C10  108.95  3.000
 T67  H8   C4   H9   107.43  3.000
 T67  H8   C4   N2   111.35  3.000
 T67  H9   C4   N2   108.98  3.000
 T67  H8   C4   C5   109.36  3.000
 T67  H9   C4   C5   109.49  3.000
 T67  N2   C4   C5   110.18  3.000
 T67  H10  C5   H11  107.12  3.000
 T67  H10  C5   C4   108.96  3.000
 T67  H11  C5   C4   108.82  3.000
 T67  H10  C5   N1   111.88  3.000
 T67  H11  C5   N1   109.17  3.000
 T67  C4   C5   N1   110.77  3.000
 T67  H12  C7   H13  105.65  3.000
 T67  H12  C7   C8   109.60  3.000
 T67  H13  C7   C8   110.02  3.000
 T67  H12  C7   C6   109.35  3.000
 T67  H13  C7   C6   109.34  3.000
 T67  C8   C7   C6   112.65  3.000
 T67  C9   C8   C14  105.92  3.000
 T67  C14  C8   C7   127.15  3.000
 T67  C9   C8   C7   126.90  3.000
 T67  N4   C10  C14  126.42  3.000
 T67  C14  C10  N3   107.49  3.000
 T67  N4   C10  N3   126.09  3.000
 T67  H18  C13  C14  121.60  3.000
 T67  H18  C13  C12  120.84  3.000
 T67  C14  C13  C12  117.56  3.000
 T67  H3   C1   H2   107.91  3.000
 T67  H3   C1   H1   107.80  3.000
 T67  H2   C1   H1   107.63  3.000
 T67  H3   C1   N1   110.07  3.000
 T67  H2   C1   N1   109.97  3.000
 T67  H1   C1   N1   113.29  3.000
 T67  H16  C11  N4   116.25  3.000
 T67  H16  C11  C12  119.56  3.000
 T67  N4   C11  C12  124.20  3.000
 T67  H17  C12  C11  119.30  3.000
 T67  H17  C12  C13  120.84  3.000
 T67  C11  C12  C13  119.86  3.000
 T67  C13  C14  C10  116.92  3.000
 T67  C10  C14  C8   107.17  3.000
 T67  C13  C14  C8   135.91  3.000
 T67  H4   C2   H5   107.20  3.000
 T67  H4   C2   C3   108.95  3.000
 T67  H5   C2   C3   108.91  3.000
 T67  H4   C2   N1   109.05  3.000
 T67  H5   C2   N1   111.90  3.000
 T67  C3   C2   N1   110.74  3.000
 T67  H6   C3   H7   107.96  3.000
 T67  H6   C3   N2   108.88  3.000
 T67  H7   C3   N2   109.81  3.000
 T67  H6   C3   C2   109.67  3.000
 T67  H7   C3   C2   110.28  3.000
 T67  N2   C3   C2   110.21  3.000
 T67  H14  C9   C8   129.10  3.000
 T67  H14  C9   N3   120.43  3.000
 T67  C8   C9   N3   110.47  3.000
 T67  C3   N2   C6   121.41  3.000
 T67  C6   N2   C4   125.89  3.000
 T67  C3   N2   C4   112.44  3.000
 T67  C11  N4   C10  115.04  3.000
 T67  O1   C6   N2   122.37  3.000
 T67  O1   C6   C7   120.72  3.000
 T67  N2   C6   C7   116.91  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
 T67  CONST_01  C14  C8   C9   N3      0.00   0.0  0
 T67  CONST_02  C11  N4   C10  N3    180.00   0.0  0
 T67  CONST_03  C13  C14  C10  N3    180.00   0.0  0
 T67  CONST_04  C8   C14  C10  N3      0.00   0.0  0
 T67  CONST_05  C10  N3   C9   C8      0.00   0.0  0
 T67  CONST_06  C12  C13  C14  C8    180.00   0.0  0
 T67  CONST_07  N4   C10  C14  C8    180.00   0.0  0
 T67  CONST_08  C12  C11  N4   C10     0.00   0.0  0
 T67  CONST_09  C12  C13  C14  C10     0.00   0.0  0
 T67  CONST_10  C9   C8   C14  C10     0.00   0.0  0
 T67  CONST_11  N4   C11  C12  C13     0.00   0.0  0
 T67  CONST_12  C9   C8   C14  C13   180.00   0.0  0
 T67  CONST_13  N4   C10  C14  C13     0.00   0.0  0
 T67  CONST_14  C14  C10  N4   C11     0.00   0.0  0
 T67  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 T67  CONST_16  C9   N3   C10  C14     0.00   0.0  0
 T67  CONST_17  N4   C10  N3   C9    180.00   0.0  0
 T67  CONST_18  C7   C8   C9   N3    180.00   0.0  0
 T67  CONST_19  C13  C14  C8   C7      0.00   0.0  0
 T67  CONST_20  C10  C14  C8   C7    180.00   0.0  0
 T67  CONST_21  H15  N3   C9   C8    180.00   0.0  0
 T67  CONST_22  H18  C13  C14  C8      0.00   0.0  0
 T67  CONST_23  H14  C9   N3   C10   180.00   0.0  0
 T67  CONST_24  H16  C11  N4   C10   180.00   0.0  0
 T67  CONST_25  H17  C12  C13  C14   180.00   0.0  0
 T67  CONST_26  O1   C6   N2   C4    180.00   0.0  0
 T67  CONST_27  C7   C6   N2   C4      0.00   0.0  0
 T67  CONST_28  C3   N2   C6   C7    180.00   0.0  0
 T67  CONST_29  O1   C6   N2   C3      0.00   0.0  0
 T67  Var_01    N2   C3   C2   N1     55.98  30.0  1
 T67  Var_02    N2   C4   C5   N1    -56.03  30.0  1
 T67  Var_03    C2   C3   N2   C4    -55.48  30.0  1
 T67  Var_04    C2   N1   C5   C4     57.84  30.0  1
 T67  Var_05    C3   N2   C4   C5     55.46  30.0  1
 T67  Var_06    C3   C2   N1   C5    -57.82  30.0  1
 T67  Var_07    C9   C8   C7   C6   -113.66  30.0  2
 T67  Var_08    N2   C6   C7   C8   -175.89  30.0  1
 T67  Var_09    H1   C1   N1   C5    -62.53  30.0  3

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
 T67  plan-1  N3   0.020
 T67  plan-1  C7   0.020
 T67  plan-1  C8   0.020
 T67  plan-1  C10  0.020
 T67  plan-1  C13  0.020
 T67  plan-1  C11  0.020
 T67  plan-1  C12  0.020
 T67  plan-1  C14  0.020
 T67  plan-1  C9   0.020
 T67  plan-1  N4   0.020
 T67  plan-1  H18  0.020
 T67  plan-1  H16  0.020
 T67  plan-1  H17  0.020
 T67  plan-1  H14  0.020
 T67  plan-1  H15  0.020
 T67  plan-2  C4   0.020
 T67  plan-2  C7   0.020
 T67  plan-2  C3   0.020
 T67  plan-2  N2   0.020
 T67  plan-2  O1   0.020
 T67  plan-2  C6   0.020

