# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:27:49 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccnc2[nH]cc(c3ccnc(N)n3)c12
#
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
 MFR  MFR  4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine  ligand  29  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MFR
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
 MFR  C2    C  CR16  0  -0.477  -2.8293  -1.5521  -0.0623
 MFR  C3    C  CR16  0  -0.084  -3.8417  -0.6282   0.2068
 MFR  C1    C  CR6   0   0.372  -1.5065  -1.1270  -0.1557
 MFR  C11   C  CR6   0   0.201   1.3084   0.8042  -0.0380
 MFR  C12   C  CR6   0   0.524   3.0563  -0.5698   0.4423
 MFR  N7    N  N     0  -0.461   3.9756   0.2126  -0.1350
 MFR  C13   C  CR16  0  -0.026   3.5179   1.3288  -0.6822
 MFR  C14   C  CR16  0  -0.399   2.1832   1.6836  -0.6822
 MFR  N5    N  N     0  -0.461   1.7502  -0.3115   0.5275
 MFR  C9    C  CR5   0  -0.040  -0.1146   1.1099   0.0680
 MFR  C8    C  CR15  0  -0.033  -0.6054   2.3756   0.2722
 MFR  N2    N  NR15  0  -0.661  -1.9534   2.3349   0.4160
 MFR  C10   C  CR56  0  -0.078  -1.2560   0.2363   0.0780
 MFR  O1    O  O2    0  -0.431  -0.4799  -1.9094  -0.4688
 MFR  C15   C  CH3   0  -0.441  -0.7122  -3.2878  -0.6963
 MFR  C4    C  CR56  0   0.461  -2.3857   1.0478   0.3019
 MFR  N1    N  N     0  -0.438  -3.6551   0.6687   0.3775
 MFR  H2    H  HCR6  0   0.284  -3.1073  -2.5857  -0.2102
 MFR  H3    H  HCR6  0   0.259  -4.8647  -0.9817   0.2704
 MFR  HN6   H  HNH2  0   0.391   4.4707  -1.8640   1.1176
 MFR  HN6A  H  HNH2  0   0.391   2.8646  -2.2443   1.5753
 MFR  H13   H  HCR6  0   0.265   4.2543   1.9716  -1.1535
 MFR  H14   H  HCR6  0   0.261   1.8411   2.5864  -1.1660
 MFR  H8    H  HCR5  0   0.299  -0.0694   3.3071   0.3619
 MFR  HN2   H  HNR5  0   0.416  -2.5444   3.1288   0.6040
 MFR  H15   H  HCH3  0   0.234  -1.1065  -3.7847   0.1930
 MFR  H15A  H  HCH3  0   0.233  -1.3984  -3.4531  -1.5299
 MFR  H15B  H  HCH3  0   0.262   0.2529  -3.7222  -0.9427
 MFR  N6    N  NH2   0  -0.826   3.4849  -1.7373   0.9685

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
 MFR  C2   C3    aromatic  1.397  0.020  1.397
 MFR  C2   C1    aromatic  1.393  0.020  1.393
 MFR  C3   N1    aromatic  1.321  0.020  1.321
 MFR  C1   C10   aromatic  1.406  0.020  1.406
 MFR  C1   O1    single    1.328  0.020  1.328
 MFR  C11  C14   aromatic  1.398  0.020  1.398
 MFR  C11  N5    aromatic  1.327  0.020  1.327
 MFR  C11  C9    single    1.459  0.020  1.459
 MFR  N6   C12   single    1.350  0.020  1.350
 MFR  C12  N7    aromatic  1.338  0.020  1.338
 MFR  C12  N5    aromatic  1.334  0.020  1.334
 MFR  N7   C13   aromatic  1.325  0.020  1.325
 MFR  C13  C14   aromatic  1.381  0.020  1.381
 MFR  C9   C8    aromatic  1.373  0.020  1.373
 MFR  C9   C10   aromatic  1.437  0.020  1.437
 MFR  C8   N2    aromatic  1.356  0.020  1.356
 MFR  N2   C4    aromatic  1.363  0.020  1.363
 MFR  C10  C4    aromatic  1.409  0.020  1.409
 MFR  O1   C15   single    1.416  0.020  1.416
 MFR  C4   N1    aromatic  1.327  0.020  1.327
 MFR  C2   H2    single    0.930  0.020  1.080
 MFR  C3   H3    single    0.930  0.020  1.080
 MFR  N6   HN6   single    0.890  0.020  1.040
 MFR  N6   HN6A  single    0.890  0.020  1.040
 MFR  C13  H13   single    0.930  0.020  1.080
 MFR  C14  H14   single    0.930  0.020  1.080
 MFR  C8   H8    single    0.930  0.020  1.080
 MFR  N2   HN2   single    0.860  0.020  1.020
 MFR  C15  H15   single    0.970  0.020  1.090
 MFR  C15  H15A  single    0.970  0.020  1.090
 MFR  C15  H15B  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
 MFR  H2    C2   C1    121.82  3.000
 MFR  H2    C2   C3    118.21  3.000
 MFR  C1    C2   C3    119.97  3.000
 MFR  H3    C3   N1    116.47  3.000
 MFR  H3    C3   C2    118.65  3.000
 MFR  N1    C3   C2    124.87  3.000
 MFR  O1    C1   C10   118.21  3.000
 MFR  O1    C1   C2    124.76  3.000
 MFR  C10   C1   C2    117.01  3.000
 MFR  C9    C11  N5    118.03  3.000
 MFR  C9    C11  C14   120.80  3.000
 MFR  N5    C11  C14   121.14  3.000
 MFR  N5    C12  N7    125.94  3.000
 MFR  N5    C12  N6    116.95  3.000
 MFR  N7    C12  N6    117.10  3.000
 MFR  C13   N7   C12   115.69  3.000
 MFR  H13   C13  C14   120.24  3.000
 MFR  H13   C13  N7    116.36  3.000
 MFR  C14   C13  N7    123.39  3.000
 MFR  H14   C14  C13   121.39  3.000
 MFR  H14   C14  C11   122.29  3.000
 MFR  C13   C14  C11   116.31  3.000
 MFR  C12   N5   C11   117.50  3.000
 MFR  C10   C9   C8    105.99  3.000
 MFR  C10   C9   C11   130.36  3.000
 MFR  C8    C9   C11   123.54  3.000
 MFR  H8    C8   N2    120.74  3.000
 MFR  H8    C8   C9    129.13  3.000
 MFR  N2    C8   C9    110.08  3.000
 MFR  HN2   N2   C4    125.02  3.000
 MFR  HN2   N2   C8    125.39  3.000
 MFR  C4    N2   C8    109.57  3.000
 MFR  C4    C10  C9    106.73  3.000
 MFR  C4    C10  C1    116.24  3.000
 MFR  C9    C10  C1    136.87  3.000
 MFR  C15   O1   C1    118.98  3.000
 MFR  H15B  C15  H15A  108.93  3.000
 MFR  H15B  C15  H15   108.86  3.000
 MFR  H15A  C15  H15   109.01  3.000
 MFR  H15B  C15  O1    106.25  3.000
 MFR  H15A  C15  O1    111.89  3.000
 MFR  H15   C15  O1    111.79  3.000
 MFR  N1    C4   C10   127.71  3.000
 MFR  N1    C4   N2    124.65  3.000
 MFR  C10   C4   N2    107.64  3.000
 MFR  C4    N1   C3    114.09  3.000
 MFR  HN6A  N6   HN6   116.89  3.000
 MFR  HN6A  N6   C12   118.39  3.000
 MFR  HN6   N6   C12   118.56  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
 MFR  CONST_01  C4    N1   C3   C2     0.00   0.0  0
 MFR  CONST_02  C9    C10  C1   C2   180.00   0.0  0
 MFR  CONST_03  C4    C10  C1   C2     0.00   0.0  0
 MFR  CONST_04  C10   C1   C2   C3     0.00   0.0  0
 MFR  CONST_05  N2    C4   N1   C3   180.00   0.0  0
 MFR  CONST_06  C10   C4   N1   C3     0.00   0.0  0
 MFR  CONST_07  N1    C3   C2   C1     0.00   0.0  0
 MFR  CONST_08  C11   C9   C10  C1     0.00   0.0  0
 MFR  CONST_09  C8    C9   C10  C1   180.00   0.0  0
 MFR  CONST_10  N2    C4   C10  C1   180.00   0.0  0
 MFR  CONST_11  N1    C4   C10  C1     0.00   0.0  0
 MFR  CONST_12  N7    C13  C14  C11    0.00   0.0  0
 MFR  CONST_13  N7    C12  N5   C11    0.00   0.0  0
 MFR  CONST_14  N2    C8   C9   C11  180.00   0.0  0
 MFR  CONST_15  C4    C10  C9   C11  180.00   0.0  0
 MFR  CONST_16  C14   C13  N7   C12    0.00   0.0  0
 MFR  CONST_17  C14   C11  N5   C12    0.00   0.0  0
 MFR  CONST_18  C9    C11  N5   C12  180.00   0.0  0
 MFR  CONST_19  N5    C12  N7   C13    0.00   0.0  0
 MFR  CONST_20  N5    C11  C14  C13    0.00   0.0  0
 MFR  CONST_21  C9    C11  C14  C13  180.00   0.0  0
 MFR  CONST_26  C4    N2   C8   C9     0.00   0.0  0
 MFR  CONST_27  N2    C4   C10  C9     0.00   0.0  0
 MFR  CONST_28  N1    C4   C10  C9   180.00   0.0  0
 MFR  CONST_29  C4    C10  C9   C8     0.00   0.0  0
 MFR  CONST_30  C10   C4   N2   C8     0.00   0.0  0
 MFR  CONST_31  N1    C4   N2   C8   180.00   0.0  0
 MFR  CONST_32  C10   C9   C8   N2     0.00   0.0  0
 MFR  CONST_33  O1    C1   C2   C3   180.00   0.0  0
 MFR  CONST_34  N6    C12  N5   C11  180.00   0.0  0
 MFR  CONST_35  C13   N7   C12  N6   180.00   0.0  0
 MFR  CONST_36  O1    C1   C10  C9     0.00   0.0  0
 MFR  CONST_37  C4    C10  C1   O1   180.00   0.0  0
 MFR  CONST_38  H3    C3   C2   C1   180.00   0.0  0
 MFR  CONST_39  H13   C13  C14  C11  180.00   0.0  0
 MFR  CONST_40  H8    C8   C9   C11    0.00   0.0  0
 MFR  CONST_41  H14   C14  C13  N7   180.00   0.0  0
 MFR  CONST_42  HN2   N2   C8   C9   180.00   0.0  0
 MFR  CONST_43  H2    C2   C1   C10  180.00   0.0  0
 MFR  CONST_45  HN6A  N6   C12  N7   180.00   0.0  0
 MFR  Var_01    H15   C15  O1   C1   -61.89  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
 MFR  plan-1  C11   0.020
 MFR  plan-1  C12   0.020
 MFR  plan-1  N7    0.020
 MFR  plan-1  C13   0.020
 MFR  plan-1  C14   0.020
 MFR  plan-1  N5    0.020
 MFR  plan-1  C9    0.020
 MFR  plan-1  H13   0.020
 MFR  plan-1  H14   0.020
 MFR  plan-1  N6    0.020
 MFR  plan-2  C2    0.020
 MFR  plan-2  C3    0.020
 MFR  plan-2  C1    0.020
 MFR  plan-2  C11   0.020
 MFR  plan-2  C9    0.020
 MFR  plan-2  C8    0.020
 MFR  plan-2  N2    0.020
 MFR  plan-2  C10   0.020
 MFR  plan-2  O1    0.020
 MFR  plan-2  C4    0.020
 MFR  plan-2  N1    0.020
 MFR  plan-2  H2    0.020
 MFR  plan-2  H3    0.020
 MFR  plan-2  H8    0.020
 MFR  plan-2  HN2   0.020
 MFR  plan-3  C12   0.020
 MFR  plan-3  HN6   0.020
 MFR  plan-3  HN6A  0.020
 MFR  plan-3  N6    0.020

