# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 00:00:53 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)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
 634  634  N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide  ligand  47  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_634
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
 634  C4   C  CR56  0  -0.120   3.0350   2.2010   0.1882
 634  C5   C  CR56  0   0.506   3.9790   1.4040  -0.4851
 634  C8   C  CR15  0  -0.021   4.8344   3.4458  -0.2273
 634  C13  C  CR16  0  -0.242  -1.6220   0.2733   2.9440
 634  C15  C  CR6   0   0.389  -2.5192   0.9075   0.8052
 634  C20  C  CH2   0  -0.588  -5.5289   0.7777  -1.4575
 634  C21  C  CH3   0  -0.657  -7.0042   0.4294  -1.3901
 634  C24  C  CR15  0  -0.035   1.1730  -3.7658  -0.9186
 634  C28  C  CH3   0  -0.505  -0.6478  -5.4624  -0.7053
 634  C1   C  CR6   0   0.581   2.6548  -0.3777  -0.4593
 634  N2   N  N     0  -0.507   1.6727   0.2692   0.1851
 634  C3   C  CR6   0   0.507   1.8584   1.5260   0.4994
 634  N6   N  N     0  -0.511   3.8276   0.1274  -0.8221
 634  N7   N  NR15  0  -0.670   5.0590   2.1789  -0.7247
 634  C9   C  CR15  0  -0.432   3.6011   3.5041   0.3438
 634  O10  O  O2    0  -0.509   0.8897   2.1933   1.1405
 634  C11  C  CR6   0   0.381  -0.2809   1.5218   1.4363
 634  C12  C  CR16  0  -0.329  -0.4150   0.8936   2.6618
 634  C14  C  CR16  0  -0.323  -2.6722   0.2665   2.0365
 634  C16  C  CR16  0  -0.417  -1.3072   1.5391   0.5141
 634  C18  C  C     0   0.551  -4.7902   0.5308  -0.1587
 634  O19  O  O     0  -0.464  -5.3036  -0.0042   0.8054
 634  N22  N  NH1   0  -0.758   2.4375  -1.6786  -0.7768
 634  C23  C  CR5   0   0.073   1.3015  -2.4426  -0.5430
 634  N25  N  NR5   0  -0.251  -0.0547  -4.1597  -0.5268
 634  N26  N  N     0  -0.286  -0.7270  -3.1937   0.0710
 634  C27  C  CR15  0  -0.080   0.0720  -2.1365   0.0767
 634  H1   H  HCR5  0   0.287   5.5871   4.2098  -0.3272
 634  H2   H  HCR6  0   0.265  -1.7525  -0.2256   3.8954
 634  H3   H  HCH2  0   0.276  -5.0366   0.1963  -2.2432
 634  H4   H  HCH2  0   0.269  -5.3974   1.8252  -1.7430
 634  H5   H  HCH3  0   0.236  -7.4734   0.6274  -2.3531
 634  H6   H  HCH3  0   0.230  -7.1607  -0.6220  -1.1537
 634  H7   H  HCH3  0   0.230  -7.5236   1.0244  -0.6398
 634  H8   H  HCR5  0   0.293   1.8587  -4.4257  -1.4258
 634  H9   H  HCH3  0   0.259  -0.9096  -5.8964   0.2578
 634  H10  H  HCH3  0   0.258  -1.5428  -5.3930  -1.3210
 634  H11  H  HCH3  0   0.257   0.0691  -6.1116  -1.1990
 634  H12  H  HNR5  0   0.412   5.8951   1.8804  -1.2002
 634  H13  H  HCR5  0   0.256   3.1557   4.3661   0.8122
 634  H14  H  HCR6  0   0.270   0.3984   0.8893   3.3748
 634  H15  H  HCR6  0   0.281  -3.5917  -0.2305   2.2948
 634  H16  H  HCR6  0   0.281  -1.1690   2.0437  -0.4354
 634  H17  H  HNH1  0   0.418  -3.2037   1.4045  -1.0446
 634  H18  H  HNH1  0   0.404   3.1945  -2.1316  -1.2634
 634  H19  H  HCR5  0   0.283  -0.2511  -1.2075   0.5132
 634  N17  N  NH1   0  -0.750  -3.4986   0.9634  -0.1862

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
 634  N7   C8   aromatic  1.379  0.020  1.379
 634  N7   C5   aromatic  1.351  0.020  1.351
 634  C8   C9   aromatic  1.360  0.020  1.360
 634  C12  C13  aromatic  1.386  0.020  1.386
 634  C12  C11  aromatic  1.384  0.020  1.384
 634  C5   N6   aromatic  1.329  0.020  1.329
 634  C5   C4   aromatic  1.407  0.020  1.407
 634  N6   C1   aromatic  1.328  0.020  1.328
 634  C9   C4   aromatic  1.429  0.020  1.429
 634  C4   C3   aromatic  1.392  0.020  1.392
 634  C1   N22  single    1.357  0.020  1.357
 634  C1   N2   aromatic  1.341  0.020  1.341
 634  N22  C23  single    1.389  0.020  1.389
 634  C3   N2   aromatic  1.309  0.020  1.309
 634  C3   O10  single    1.340  0.020  1.340
 634  C13  C14  aromatic  1.388  0.020  1.388
 634  C23  C27  aromatic  1.410  0.020  1.410
 634  C23  C24  aromatic  1.381  0.020  1.381
 634  O10  C11  single    1.382  0.020  1.382
 634  C27  N26  aromatic  1.325  0.020  1.325
 634  C24  N25  aromatic  1.348  0.020  1.348
 634  N26  N25  aromatic  1.320  0.020  1.320
 634  N25  C28  single    1.442  0.020  1.442
 634  C11  C16  aromatic  1.380  0.020  1.380
 634  C14  C15  aromatic  1.397  0.020  1.397
 634  C16  C15  aromatic  1.397  0.020  1.397
 634  C15  N17  single    1.395  0.020  1.395
 634  N17  C18  single    1.362  0.020  1.362
 634  O19  C18  double    1.216  0.020  1.216
 634  C18  C20  single    1.514  0.020  1.514
 634  C20  C21  single    1.517  0.020  1.517
 634  C8   H1   single    0.930  0.020  1.080
 634  C13  H2   single    0.930  0.020  1.080
 634  C20  H3   single    0.970  0.020  1.090
 634  C20  H4   single    0.970  0.020  1.090
 634  C21  H5   single    0.970  0.020  1.090
 634  C21  H6   single    0.970  0.020  1.090
 634  C21  H7   single    0.970  0.020  1.090
 634  C24  H8   single    0.930  0.020  1.080
 634  C28  H9   single    0.970  0.020  1.090
 634  C28  H10  single    0.970  0.020  1.090
 634  C28  H11  single    0.970  0.020  1.090
 634  N7   H12  single    0.860  0.020  1.020
 634  C9   H13  single    0.930  0.020  1.080
 634  C12  H14  single    0.930  0.020  1.080
 634  C14  H15  single    0.930  0.020  1.080
 634  C16  H16  single    0.930  0.020  1.080
 634  N17  H17  single    0.860  0.020  1.020
 634  N22  H18  single    0.860  0.020  1.020
 634  C27  H19  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
 634  C9   C4   C3   138.82  3.000
 634  C3   C4   C5   113.55  3.000
 634  C9   C4   C5   107.63  3.000
 634  N7   C5   N6   126.67  3.000
 634  N6   C5   C4   126.09  3.000
 634  N7   C5   C4   107.24  3.000
 634  H1   C8   C9   129.94  3.000
 634  H1   C8   N7   120.28  3.000
 634  C9   C8   N7   109.78  3.000
 634  H2   C13  C14  118.77  3.000
 634  H2   C13  C12  119.36  3.000
 634  C14  C13  C12  121.87  3.000
 634  N17  C15  C16  116.29  3.000
 634  N17  C15  C14  124.62  3.000
 634  C16  C15  C14  119.08  3.000
 634  H4   C20  H3   105.50  3.000
 634  H4   C20  C18  108.74  3.000
 634  H3   C20  C18  108.04  3.000
 634  H4   C20  C21  110.39  3.000
 634  H3   C20  C21  110.33  3.000
 634  C18  C20  C21  113.51  3.000
 634  H7   C21  H6   108.01  3.000
 634  H7   C21  H5   107.71  3.000
 634  H6   C21  H5   107.79  3.000
 634  H7   C21  C20  111.64  3.000
 634  H6   C21  C20  111.78  3.000
 634  H5   C21  C20  109.75  3.000
 634  H8   C24  N25  122.49  3.000
 634  H8   C24  C23  130.92  3.000
 634  N25  C24  C23  106.60  3.000
 634  H11  C28  H10  108.89  3.000
 634  H11  C28  H9   108.83  3.000
 634  H10  C28  H9   109.16  3.000
 634  H11  C28  N25  108.95  3.000
 634  H10  C28  N25  110.52  3.000
 634  H9   C28  N25  110.46  3.000
 634  N22  C1   N6   116.26  3.000
 634  N22  C1   N2   117.24  3.000
 634  N6   C1   N2   126.50  3.000
 634  C3   N2   C1   118.34  3.000
 634  O10  C3   N2   119.38  3.000
 634  O10  C3   C4   118.48  3.000
 634  N2   C3   C4   122.14  3.000
 634  C1   N6   C5   113.38  3.000
 634  H12  N7   C8   125.29  3.000
 634  H12  N7   C5   125.27  3.000
 634  C8   N7   C5   109.44  3.000
 634  H13  C9   C8   126.27  3.000
 634  H13  C9   C4   127.81  3.000
 634  C8   C9   C4   105.92  3.000
 634  C11  O10  C3   118.23  3.000
 634  C16  C11  C12  121.70  3.000
 634  C16  C11  O10  118.75  3.000
 634  C12  C11  O10  119.50  3.000
 634  H14  C12  C11  120.85  3.000
 634  H14  C12  C13  121.26  3.000
 634  C11  C12  C13  117.90  3.000
 634  H15  C14  C15  121.13  3.000
 634  H15  C14  C13  119.45  3.000
 634  C15  C14  C13  119.43  3.000
 634  H16  C16  C11  119.76  3.000
 634  H16  C16  C15  120.22  3.000
 634  C11  C16  C15  120.02  3.000
 634  O19  C18  N17  123.77  3.000
 634  O19  C18  C20  123.06  3.000
 634  N17  C18  C20  113.17  3.000
 634  H18  N22  C23  116.65  3.000
 634  H18  N22  C1   115.08  3.000
 634  C23  N22  C1   128.25  3.000
 634  C27  C23  N22  131.88  3.000
 634  C27  C23  C24  104.26  3.000
 634  N22  C23  C24  123.86  3.000
 634  N26  N25  C28  120.50  3.000
 634  C28  N25  C24  127.06  3.000
 634  N26  N25  C24  112.44  3.000
 634  C27  N26  N25  106.18  3.000
 634  H19  C27  N26  120.62  3.000
 634  H19  C27  C23  128.85  3.000
 634  N26  C27  C23  110.52  3.000
 634  H17  N17  C18  115.65  3.000
 634  H17  N17  C15  114.65  3.000
 634  C18  N17  C15  129.70  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
 634  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 634  CONST_02  C1   N6   C5   C4      0.00   0.0  0
 634  CONST_03  N7   C8   C9   C4      0.00   0.0  0
 634  CONST_04  C1   N2   C3   C4      0.00   0.0  0
 634  CONST_05  C9   C8   N7   C5      0.00   0.0  0
 634  CONST_06  N2   C1   N6   C5      0.00   0.0  0
 634  CONST_07  C8   C9   C4   C5      0.00   0.0  0
 634  CONST_08  N2   C3   C4   C5      0.00   0.0  0
 634  CONST_09  N6   C5   N7   C8    180.00   0.0  0
 634  CONST_10  C3   C4   C9   C8    180.00   0.0  0
 634  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 634  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 634  CONST_13  C12  C13  C14  C15     0.00   0.0  0
 634  CONST_14  C12  C11  C16  C15     0.00   0.0  0
 634  CONST_15  N26  C27  C23  C24     0.00   0.0  0
 634  CONST_16  C27  N26  N25  C24     0.00   0.0  0
 634  CONST_17  N7   C5   N6   C1    180.00   0.0  0
 634  CONST_18  C9   C4   C3   N2    180.00   0.0  0
 634  CONST_19  N7   C5   C4   C3    180.00   0.0  0
 634  CONST_20  N6   C5   C4   C3      0.00   0.0  0
 634  CONST_21  N6   C1   N2   C3      0.00   0.0  0
 634  CONST_22  C9   C4   C5   N6    180.00   0.0  0
 634  CONST_23  C9   C4   C5   N7      0.00   0.0  0
 634  CONST_24  C14  C13  C12  C11     0.00   0.0  0
 634  CONST_25  C14  C15  C16  C11     0.00   0.0  0
 634  CONST_26  N25  N26  C27  C23     0.00   0.0  0
 634  CONST_27  N26  N25  C24  C23     0.00   0.0  0
 634  CONST_28  C27  C23  C24  N25     0.00   0.0  0
 634  CONST_29  N22  C1   N6   C5    180.00   0.0  0
 634  CONST_30  O10  C3   C4   C5    180.00   0.0  0
 634  CONST_31  O10  C11  C12  C13   180.00   0.0  0
 634  CONST_32  N17  C15  C14  C13   180.00   0.0  0
 634  CONST_33  O10  C11  C16  C15   180.00   0.0  0
 634  CONST_34  C23  C24  N25  C28   180.00   0.0  0
 634  CONST_35  C27  N26  N25  C28   180.00   0.0  0
 634  CONST_36  O10  C3   N2   C1    180.00   0.0  0
 634  CONST_37  N22  C1   N2   C3    180.00   0.0  0
 634  CONST_38  O10  C3   C4   C9      0.00   0.0  0
 634  CONST_39  N17  C15  C16  C11   180.00   0.0  0
 634  CONST_40  N26  C27  C23  N22   180.00   0.0  0
 634  CONST_41  N25  C24  C23  N22   180.00   0.0  0
 634  CONST_42  H12  N7   C5   C4    180.00   0.0  0
 634  CONST_43  H1   C8   C9   C4    180.00   0.0  0
 634  CONST_44  H13  C9   C4   C5    180.00   0.0  0
 634  CONST_45  H2   C13  C14  C15   180.00   0.0  0
 634  CONST_46  H19  C27  C23  C24   180.00   0.0  0
 634  CONST_47  H15  C14  C13  C12   180.00   0.0  0
 634  CONST_48  H16  C16  C11  C12   180.00   0.0  0
 634  CONST_49  H14  C12  C13  C14   180.00   0.0  0
 634  CONST_50  H8   C24  N25  N26   180.00   0.0  0
 634  CONST_51  C18  N17  C15  C14     0.00   0.0  0
 634  CONST_52  C18  N17  C15  C16   180.00   0.0  0
 634  CONST_53  H17  N17  C15  C14   180.00   0.0  0
 634  CONST_54  O19  C18  N17  C15     0.00   0.0  0
 634  CONST_55  C20  C18  N17  C15   180.00   0.0  0
 634  Var_01    C1   N22  C23  C24   179.38  30.0  2
 634  Var_02    C23  N22  C1   N2      1.37  30.0  2
 634  Var_03    C12  C11  O10  C3     92.60  30.0  2
 634  Var_04    H9   C28  N25  C24   120.76  30.0  2
 634  Var_05    N17  C18  C20  C21  -174.12  30.0  1
 634  Var_06    H5   C21  C20  C18  -179.87  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
 634  plan-1  C24  0.020
 634  plan-1  C28  0.020
 634  plan-1  N22  0.020
 634  plan-1  C23  0.020
 634  plan-1  N25  0.020
 634  plan-1  N26  0.020
 634  plan-1  C27  0.020
 634  plan-1  H8   0.020
 634  plan-1  H19  0.020
 634  plan-2  C13  0.020
 634  plan-2  C15  0.020
 634  plan-2  O10  0.020
 634  plan-2  C11  0.020
 634  plan-2  C12  0.020
 634  plan-2  C14  0.020
 634  plan-2  C16  0.020
 634  plan-2  H2   0.020
 634  plan-2  H14  0.020
 634  plan-2  H15  0.020
 634  plan-2  H16  0.020
 634  plan-2  N17  0.020
 634  plan-3  C4   0.020
 634  plan-3  C5   0.020
 634  plan-3  C8   0.020
 634  plan-3  C1   0.020
 634  plan-3  N2   0.020
 634  plan-3  C3   0.020
 634  plan-3  N6   0.020
 634  plan-3  N7   0.020
 634  plan-3  C9   0.020
 634  plan-3  O10  0.020
 634  plan-3  N22  0.020
 634  plan-3  H1   0.020
 634  plan-3  H12  0.020
 634  plan-3  H13  0.020
 634  plan-4  C15  0.020
 634  plan-4  C20  0.020
 634  plan-4  C18  0.020
 634  plan-4  O19  0.020
 634  plan-4  H17  0.020
 634  plan-4  N17  0.020

