# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:13:06 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccnc(CCc2[nH]c3ncccc3n2)c1
#
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
 MPW  MPW  2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine  ligand  33  19  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MPW
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
 MPW  O     O  O2    0  -0.459   5.3124   1.0241   1.0456
 MPW  C1    C  CR56  0   0.095  -3.4969   0.0292   0.6679
 MPW  N1    N  N     0  -0.420  -5.0259   0.1836  -1.2250
 MPW  C2    C  CR16  0  -0.238  -4.5418   0.0653   1.5793
 MPW  N2    N  NR15  0  -0.692  -2.6171   0.0494  -1.3424
 MPW  C3    C  CR16  0  -0.338  -5.8220   0.1597   1.0506
 MPW  N3    N  N     0  -0.449   2.4680  -1.1965  -0.9439
 MPW  C4    C  CR16  0  -0.094  -6.0116   0.2134  -0.3322
 MPW  N4    N  N     0  -0.481  -2.1358  -0.0591   0.8243
 MPW  C5    C  CR56  0   0.438  -3.8209   0.0984  -0.6987
 MPW  C6    C  CR5   0   0.489  -1.6491  -0.0446  -0.3874
 MPW  C7    C  CH2   0  -0.492   0.7010  -0.3066   0.4556
 MPW  C8    C  CR6   0   0.283   2.1509  -0.3761   0.0615
 MPW  C9    C  CR16  0  -0.080   3.7427  -1.2785  -1.2914
 MPW  C10   C  CR16  0  -0.446   4.7728  -0.5759  -0.6848
 MPW  C11   C  CR6   0   0.476   4.4410   0.2787   0.3632
 MPW  C12   C  CH3   0  -0.440   6.6818   0.9729   0.6798
 MPW  C13   C  CR16  0  -0.443   3.0986   0.3745   0.7352
 MPW  C14   C  CH2   0  -0.544  -0.2081  -0.1051  -0.7511
 MPW  HN2   H  HNR5  0   0.420  -2.4732   0.0615  -2.3405
 MPW  H3    H  HCR6  0   0.268  -6.6834   0.1985   1.7027
 MPW  H4    H  HCR6  0   0.258  -7.0172   0.2794  -0.7312
 MPW  H7    H  HCH2  0   0.258   0.4279  -1.2335   0.9674
 MPW  H7A   H  HCH2  0   0.256   0.5545   0.5003   1.1744
 MPW  H9    H  HCR6  0   0.262   3.9766  -1.9476  -2.1127
 MPW  H10   H  HCR6  0   0.287   5.7850  -0.7066  -1.0392
 MPW  H12   H  HCH3  0   0.236   7.0967  -0.0294   0.8075
 MPW  H12A  H  HCH3  0   0.236   6.8369   1.2940  -0.3526
 MPW  H12B  H  HCH3  0   0.264   7.2018   1.6577   1.3439
 MPW  H13   H  HCR6  0   0.269   2.8047   1.0337   1.5422
 MPW  H14   H  HCH2  0   0.275  -0.0539  -0.9107  -1.4722
 MPW  H14A  H  HCH2  0   0.276   0.0613   0.8208  -1.2688
 MPW  H2    H  HCR6  0   0.269  -4.3714   0.0219   2.6474

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
 MPW  O    C11   single    1.334  0.020  1.334
 MPW  O    C12   single    1.418  0.020  1.418
 MPW  C1   C2    aromatic  1.387  0.020  1.387
 MPW  C1   N4    aromatic  1.373  0.020  1.373
 MPW  C1   C5    aromatic  1.406  0.020  1.406
 MPW  N1   C4    aromatic  1.330  0.020  1.330
 MPW  N1   C5    aromatic  1.318  0.020  1.318
 MPW  C2   C3    aromatic  1.388  0.020  1.388
 MPW  N2   C5    aromatic  1.366  0.020  1.366
 MPW  N2   C6    aromatic  1.363  0.020  1.363
 MPW  C3   C4    aromatic  1.397  0.020  1.397
 MPW  N3   C8    aromatic  1.336  0.020  1.336
 MPW  N3   C9    aromatic  1.324  0.020  1.324
 MPW  N4   C6    aromatic  1.306  0.020  1.306
 MPW  C6   C14   single    1.488  0.020  1.488
 MPW  C7   C8    single    1.504  0.020  1.504
 MPW  C7   C14   single    1.524  0.020  1.524
 MPW  C8   C13   aromatic  1.384  0.020  1.384
 MPW  C9   C10   aromatic  1.387  0.020  1.387
 MPW  C10  C11   aromatic  1.392  0.020  1.392
 MPW  C11  C13   aromatic  1.396  0.020  1.396
 MPW  C2   H2    single    0.930  0.020  1.080
 MPW  N2   HN2   single    0.860  0.020  1.020
 MPW  C3   H3    single    0.930  0.020  1.080
 MPW  C4   H4    single    0.930  0.020  1.080
 MPW  C7   H7    single    0.970  0.020  1.090
 MPW  C7   H7A   single    0.970  0.020  1.090
 MPW  C9   H9    single    0.930  0.020  1.080
 MPW  C10  H10   single    0.930  0.020  1.080
 MPW  C12  H12   single    0.970  0.020  1.090
 MPW  C12  H12A  single    0.970  0.020  1.090
 MPW  C12  H12B  single    0.970  0.020  1.090
 MPW  C13  H13   single    0.930  0.020  1.080
 MPW  C14  H14   single    0.970  0.020  1.090
 MPW  C14  H14A  single    0.970  0.020  1.090

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
 MPW  C12   O    C11   118.58  3.000
 MPW  C5    C1   N4    110.02  3.000
 MPW  C5    C1   C2    117.63  3.000
 MPW  N4    C1   C2    132.35  3.000
 MPW  C5    N1   C4    114.27  3.000
 MPW  H2    C2   C3    121.57  3.000
 MPW  H2    C2   C1    121.92  3.000
 MPW  C3    C2   C1    116.50  3.000
 MPW  HN2   N2   C6    126.37  3.000
 MPW  HN2   N2   C5    126.27  3.000
 MPW  C6    N2   C5    107.35  3.000
 MPW  H3    C3   C4    119.18  3.000
 MPW  H3    C3   C2    120.50  3.000
 MPW  C4    C3   C2    120.32  3.000
 MPW  C9    N3   C8    117.66  3.000
 MPW  H4    C4   C3    119.52  3.000
 MPW  H4    C4   N1    116.22  3.000
 MPW  C3    C4   N1    124.26  3.000
 MPW  C6    N4   C1    105.25  3.000
 MPW  N2    C5   N1    128.32  3.000
 MPW  N2    C5   C1    104.66  3.000
 MPW  N1    C5   C1    127.02  3.000
 MPW  C14   C6   N4    125.98  3.000
 MPW  C14   C6   N2    121.29  3.000
 MPW  N4    C6   N2    112.72  3.000
 MPW  H7A   C7   H7    106.56  3.000
 MPW  H7A   C7   C14   110.11  3.000
 MPW  H7    C7   C14   109.50  3.000
 MPW  H7A   C7   C8    109.65  3.000
 MPW  H7    C7   C8    108.92  3.000
 MPW  C14   C7   C8    111.94  3.000
 MPW  C13   C8   C7    120.50  3.000
 MPW  C13   C8   N3    122.47  3.000
 MPW  C7    C8   N3    117.03  3.000
 MPW  H9    C9   C10   118.91  3.000
 MPW  H9    C9   N3    116.39  3.000
 MPW  C10   C9   N3    124.69  3.000
 MPW  H10   C10  C11   122.98  3.000
 MPW  H10   C10  C9    119.42  3.000
 MPW  C11   C10  C9    117.60  3.000
 MPW  C13   C11  C10   118.14  3.000
 MPW  C13   C11  O     116.95  3.000
 MPW  C10   C11  O     124.90  3.000
 MPW  H12B  C12  H12A  108.94  3.000
 MPW  H12B  C12  H12   108.98  3.000
 MPW  H12A  C12  H12   109.05  3.000
 MPW  H12B  C12  O     106.36  3.000
 MPW  H12A  C12  O     111.73  3.000
 MPW  H12   C12  O     111.70  3.000
 MPW  H13   C13  C11   120.09  3.000
 MPW  H13   C13  C8    120.47  3.000
 MPW  C11   C13  C8    119.44  3.000
 MPW  H14A  C14  H14   106.08  3.000
 MPW  H14A  C14  C7    109.85  3.000
 MPW  H14   C14  C7    109.93  3.000
 MPW  H14A  C14  C6    108.65  3.000
 MPW  H14   C14  C6    109.16  3.000
 MPW  C7    C14  C6    112.93  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
 MPW  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 MPW  CONST_02  N2   C6   N4   C1      0.00   0.0  0
 MPW  CONST_03  C4   N1   C5   C1      0.00   0.0  0
 MPW  CONST_04  C6   N2   C5   C1      0.00   0.0  0
 MPW  CONST_05  C2   C3   C4   N1      0.00   0.0  0
 MPW  CONST_06  C2   C1   C5   N1      0.00   0.0  0
 MPW  CONST_07  N4   C1   C5   N1    180.00   0.0  0
 MPW  CONST_08  C6   N2   C5   N1    180.00   0.0  0
 MPW  CONST_09  C6   N4   C1   C2    180.00   0.0  0
 MPW  CONST_10  N2   C5   C1   C2    180.00   0.0  0
 MPW  CONST_11  N4   C1   C5   N2      0.00   0.0  0
 MPW  CONST_12  C4   N1   C5   N2    180.00   0.0  0
 MPW  CONST_13  N4   C1   C2   C3    180.00   0.0  0
 MPW  CONST_14  C5   C1   C2   C3      0.00   0.0  0
 MPW  CONST_15  C5   N1   C4   C3      0.00   0.0  0
 MPW  CONST_16  C11  C13  C8   N3      0.00   0.0  0
 MPW  CONST_17  C11  C10  C9   N3      0.00   0.0  0
 MPW  CONST_18  C5   N2   C6   N4      0.00   0.0  0
 MPW  CONST_19  C6   N4   C1   C5      0.00   0.0  0
 MPW  CONST_20  C10  C9   N3   C8      0.00   0.0  0
 MPW  CONST_21  C10  C11  C13  C8      0.00   0.0  0
 MPW  CONST_22  C13  C8   N3   C9      0.00   0.0  0
 MPW  CONST_23  C13  C11  C10  C9      0.00   0.0  0
 MPW  CONST_24  C9   C10  C11  O     180.00   0.0  0
 MPW  CONST_25  C8   C13  C11  O     180.00   0.0  0
 MPW  CONST_26  C14  C6   N4   C1    180.00   0.0  0
 MPW  CONST_27  C14  C6   N2   C5    180.00   0.0  0
 MPW  CONST_28  C9   N3   C8   C7    180.00   0.0  0
 MPW  CONST_29  C11  C13  C8   C7    180.00   0.0  0
 MPW  CONST_30  H3   C3   C2   C1    180.00   0.0  0
 MPW  CONST_31  HN2  N2   C5   C1    180.00   0.0  0
 MPW  CONST_32  H4   C4   C3   C2    180.00   0.0  0
 MPW  CONST_33  H13  C13  C8   N3    180.00   0.0  0
 MPW  CONST_34  H10  C10  C9   N3    180.00   0.0  0
 MPW  CONST_35  H2   C2   C3   C4    180.00   0.0  0
 MPW  CONST_36  H9   C9   N3   C8    180.00   0.0  0
 MPW  Var_01    C7   C14  C6   N2   -175.95  30.0  2
 MPW  Var_02    C14  C7   C8   N3    -48.93  30.0  1
 MPW  Var_03    C8   C7   C14  C6    179.52  30.0  1
 MPW  Var_04    C13  C11  O    C12  -178.81  30.0  2
 MPW  Var_05    H12  C12  O    C11   -62.11  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
 MPW  plan-1  O    0.020
 MPW  plan-1  N3   0.020
 MPW  plan-1  C7   0.020
 MPW  plan-1  C8   0.020
 MPW  plan-1  C9   0.020
 MPW  plan-1  C10  0.020
 MPW  plan-1  C11  0.020
 MPW  plan-1  C13  0.020
 MPW  plan-1  H9   0.020
 MPW  plan-1  H10  0.020
 MPW  plan-1  H13  0.020
 MPW  plan-2  C1   0.020
 MPW  plan-2  N1   0.020
 MPW  plan-2  C2   0.020
 MPW  plan-2  N2   0.020
 MPW  plan-2  C3   0.020
 MPW  plan-2  C4   0.020
 MPW  plan-2  N4   0.020
 MPW  plan-2  C5   0.020
 MPW  plan-2  C6   0.020
 MPW  plan-2  C14  0.020
 MPW  plan-2  HN2  0.020
 MPW  plan-2  H3   0.020
 MPW  plan-2  H4   0.020
 MPW  plan-2  H2   0.020

