# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:41:18 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4
#
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
 FU7  FU7  2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide  ligand  55  34  .  2022-07-25  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_FU7
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
 FU7  C1    C   CR6   0  -0.014  -2.1699  -1.2142   0.2091
 FU7  F1    F   F     0  -0.348   5.6223  -1.2252   2.4857
 FU7  N1    N   NR5   0  -0.548   2.3038  -0.6460   0.0396
 FU7  O1    O   O     0  -0.546   3.0442   0.6076   1.7587
 FU7  CL1   CL  CL    0  -0.102  -2.3275  -3.7774   1.0214
 FU7  C2    C   CR6   0   0.382  -2.5445   0.1339   0.2845
 FU7  F2    F   F     0  -0.359   6.8883  -1.5521   0.7495
 FU7  N2    N   N     0  -0.470   0.7322  -2.5066  -2.5702
 FU7  O2    O   O2    0  -0.464  -1.9084   0.9539  -0.5609
 FU7  CL2   CL  CL    0  -0.103  -5.3259   0.1265   3.1215
 FU7  C3    C   CR16  0  -0.326  -3.5206   0.5532   1.1816
 FU7  N3    N   N     0  -0.454  -1.5192  -2.3455  -1.8042
 FU7  C4    C   CR6   0  -0.038  -4.1141  -0.3913   2.0039
 FU7  C5    C   CR16  0  -0.199  -3.7695  -1.7291   1.9653
 FU7  N5    N   NH1   0  -0.702   4.5311  -0.0778   0.1815
 FU7  C6    C   CR6   0  -0.083  -2.7955  -2.1154   1.0557
 FU7  N6    N   NR5   0  -0.270  -1.3033   4.4217  -1.4658
 FU7  C7    C   CR56  0  -0.050   0.2050  -1.3239  -0.5624
 FU7  N7    N   N     0  -0.290  -2.3926   4.9921  -1.9752
 FU7  C8    C   CH2   0  -0.284   0.9201  -0.5595   0.4987
 FU7  C9    C   CH2   0  -0.329   2.4818  -1.3874  -1.1976
 FU7  C10   C   CR56  0   0.236   1.0813  -1.7971  -1.5213
 FU7  C11   C   CR6   0   0.531  -0.5828  -2.7558  -2.6679
 FU7  C12   C   CR6   0   0.257  -1.1269  -1.6372  -0.7557
 FU7  C14   C   CH2   0  -0.190  -2.1240   2.3520  -0.4756
 FU7  C15   C   CH2   0  -0.320  -1.1687   2.9860  -1.4740
 FU7  C16   C   CR15  0   0.050  -0.4478   5.3220  -0.9448
 FU7  C17   C   CR15  0  -0.515  -1.0131   6.5609  -1.1341
 FU7  C18   C   CR15  0  -0.045  -2.2289   6.2880  -1.7823
 FU7  C19   C   CH2   0  -0.379   5.6827   0.4638   0.8421
 FU7  C20   C   CT    0   0.720   6.4659  -0.5779   1.6231
 FU7  C21   C   CH3   0  -0.764   7.6452  -0.0254   2.3748
 FU7  H3    H   HCR6  0   0.311  -3.8268   1.5877   1.2444
 FU7  HN4   H   HNH2  0   0.398  -0.3499  -3.6811  -4.4618
 FU7  HN4A  H   HNH2  0   0.398  -1.9728  -3.5501  -3.9199
 FU7  H5    H   HCR6  0   0.303  -4.2351  -2.4496   2.6217
 FU7  HN5   H   HNH1  0   0.415   4.6954  -0.6083  -0.6571
 FU7  H8    H   HCH2  0   0.257   0.7943  -1.0023   1.4912
 FU7  H9    H   HCH2  0   0.277   2.8989  -0.7726  -2.0028
 FU7  H14   H   HCH2  0   0.251  -3.1590   2.6030  -0.7261
 FU7  H14A  H   HCH2  0   0.249  -1.9116   2.7161   0.5347
 FU7  H15   H   HCH2  0   0.280  -1.3646   2.6154  -2.4805
 FU7  H15A  H   HCH2  0   0.273  -0.1384   2.7433  -1.2166
 FU7  H16   H   HCR5  0   0.294   0.4836   5.0224  -0.4923
 FU7  H17   H   HCR5  0   0.264  -0.6067   7.5176  -0.8529
 FU7  H18   H   HCR5  0   0.261  -2.9811   6.9867  -2.1163
 FU7  H19   H   HCH2  0   0.275   6.3490   0.9134   0.1039
 FU7  H19A  H   HCH2  0   0.268   5.3758   1.2606   1.5177
 FU7  H21   H   HCH3  0   0.254   8.3198   0.4953   1.6962
 FU7  H21A  H   HCH3  0   0.256   7.3143   0.6843   3.1319
 FU7  H21B  H   HCH3  0   0.266   8.1997  -0.8230   2.8687
 FU7  H20   H   HCH2  0   0.252   0.5862   0.4801   0.5613
 FU7  H211  H   HCH2  0   0.277   3.1285  -2.2631  -1.0762
 FU7  C13   C   C     0   0.766   3.2849  -0.0093   0.7259
 FU7  N4    N   NH2   0  -0.828  -0.9913  -3.5050  -3.7082

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
 FU7  C1   C2    aromatic  1.401  0.020  1.401
 FU7  N1   C8    single    1.460  0.020  1.460
 FU7  N1   C13   single    1.356  0.020  1.356
 FU7  CL1  C6    single    1.727  0.020  1.727
 FU7  C2   C3    aromatic  1.390  0.020  1.390
 FU7  C2   O2    single    1.339  0.020  1.339
 FU7  F2   C20   single    1.375  0.020  1.375
 FU7  N2   C10   aromatic  1.314  0.020  1.314
 FU7  O2   C14   single    1.417  0.020  1.417
 FU7  C3   H3    single    0.930  0.020  1.080
 FU7  N3   C12   aromatic  1.325  0.020  1.325
 FU7  C4   CL2   single    1.728  0.020  1.728
 FU7  C4   C3    aromatic  1.386  0.020  1.386
 FU7  N4   C11   single    1.346  0.020  1.346
 FU7  N4   HN4   single    0.890  0.020  1.040
 FU7  N4   HN4A  single    0.890  0.020  1.040
 FU7  C5   C4    aromatic  1.382  0.020  1.382
 FU7  C5   H5    single    0.930  0.020  1.080
 FU7  N5   C13   single    1.362  0.020  1.362
 FU7  N5   C19   single    1.434  0.020  1.434
 FU7  N5   HN5   single    0.860  0.020  1.020
 FU7  C6   C1    aromatic  1.386  0.020  1.386
 FU7  C6   C5    aromatic  1.387  0.020  1.387
 FU7  N6   N7    aromatic  1.331  0.020  1.331
 FU7  N6   C15   single    1.442  0.020  1.442
 FU7  C7   C8    single    1.491  0.020  1.491
 FU7  C8   H8    single    0.970  0.020  1.090
 FU7  C9   N1    single    1.453  0.020  1.453
 FU7  C9   H9    single    0.970  0.020  1.090
 FU7  C10  C7    aromatic  1.383  0.020  1.383
 FU7  C10  C9    single    1.495  0.020  1.495
 FU7  C11  N2    aromatic  1.342  0.020  1.342
 FU7  C11  N3    aromatic  1.338  0.020  1.338
 FU7  C12  C1    single    1.482  0.020  1.482
 FU7  C12  C7    aromatic  1.382  0.020  1.382
 FU7  C13  O1    double    1.227  0.020  1.227
 FU7  C14  C15   single    1.520  0.020  1.520
 FU7  C14  H14   single    0.970  0.020  1.090
 FU7  C14  H14A  single    0.970  0.020  1.090
 FU7  C15  H15   single    0.970  0.020  1.090
 FU7  C15  H15A  single    0.970  0.020  1.090
 FU7  C16  N6    aromatic  1.347  0.020  1.347
 FU7  C16  H16   single    0.930  0.020  1.080
 FU7  C17  C16   aromatic  1.375  0.020  1.375
 FU7  C17  C18   aromatic  1.405  0.020  1.405
 FU7  C17  H17   single    0.930  0.020  1.080
 FU7  C18  N7    aromatic  1.320  0.020  1.320
 FU7  C18  H18   single    0.930  0.020  1.080
 FU7  C19  C20   single    1.519  0.020  1.519
 FU7  C19  H19   single    0.970  0.020  1.090
 FU7  C19  H19A  single    0.970  0.020  1.090
 FU7  C20  F1    single    1.369  0.020  1.369
 FU7  C20  C21   single    1.504  0.020  1.504
 FU7  C21  H21   single    0.970  0.020  1.090
 FU7  C21  H21A  single    0.970  0.020  1.090
 FU7  C21  H21B  single    0.970  0.020  1.090
 FU7  C8   H20   single    0.970  0.020  1.090
 FU7  C9   H211  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
 FU7  C12   C1   C6    121.99  3.000
 FU7  C12   C1   C2    119.84  3.000
 FU7  C6    C1   C2    118.17  3.000
 FU7  C13   N1   C9    125.57  3.000
 FU7  C9    N1   C8    114.45  3.000
 FU7  C13   N1   C8    119.91  3.000
 FU7  C3    C2   O2    123.80  3.000
 FU7  O2    C2   C1    115.37  3.000
 FU7  C3    C2   C1    120.83  3.000
 FU7  C11   N2   C10   114.76  3.000
 FU7  C14   O2   C2    119.61  3.000
 FU7  H3    C3   C4    119.77  3.000
 FU7  C4    C3   C2    118.55  3.000
 FU7  H3    C3   C2    121.68  3.000
 FU7  C12   N3   C11   117.87  3.000
 FU7  C5    C4   C3    122.44  3.000
 FU7  C5    C4   CL2   118.88  3.000
 FU7  C3    C4   CL2   118.68  3.000
 FU7  H5    C5   C6    121.01  3.000
 FU7  C6    C5   C4    117.57  3.000
 FU7  H5    C5   C4    121.42  3.000
 FU7  HN5   N5   C19   116.88  3.000
 FU7  HN5   N5   C13   120.63  3.000
 FU7  C19   N5   C13   122.13  3.000
 FU7  C5    C6   CL1   118.11  3.000
 FU7  C5    C6   C1    122.44  3.000
 FU7  CL1   C6   C1    119.43  3.000
 FU7  C16   N6   C15   127.48  3.000
 FU7  C16   N6   N7    112.42  3.000
 FU7  C15   N6   N7    120.06  3.000
 FU7  C12   C7   C10   115.87  3.000
 FU7  C12   C7   C8    132.71  3.000
 FU7  C10   C7   C8    111.42  3.000
 FU7  C18   N7   N6    105.26  3.000
 FU7  H20   C8   H8    107.32  3.000
 FU7  H20   C8   C7    112.44  3.000
 FU7  H8    C8   C7    112.52  3.000
 FU7  H20   C8   N1    111.32  3.000
 FU7  H8    C8   N1    111.73  3.000
 FU7  C7    C8   N1    101.56  3.000
 FU7  H211  C9   H9    107.77  3.000
 FU7  H211  C9   C10   110.98  3.000
 FU7  H9    C9   C10   110.57  3.000
 FU7  H211  C9   N1    112.70  3.000
 FU7  C10   C9   N1    102.09  3.000
 FU7  H9    C9   N1    112.71  3.000
 FU7  C9    C10  C7    110.48  3.000
 FU7  C9    C10  N2    124.75  3.000
 FU7  C7    C10  N2    124.77  3.000
 FU7  N4    C11  N3    117.21  3.000
 FU7  N3    C11  N2    125.57  3.000
 FU7  N4    C11  N2    117.21  3.000
 FU7  C7    C12  N3    121.16  3.000
 FU7  C7    C12  C1    121.50  3.000
 FU7  N3    C12  C1    117.34  3.000
 FU7  H14A  C14  H14   108.58  3.000
 FU7  H14A  C14  C15   110.21  3.000
 FU7  H14   C14  C15   110.39  3.000
 FU7  H14A  C14  O2    110.74  3.000
 FU7  H14   C14  O2    110.88  3.000
 FU7  C15   C14  O2    106.04  3.000
 FU7  H15A  C15  H15   108.20  3.000
 FU7  H15A  C15  C14   110.26  3.000
 FU7  H15   C15  C14   110.58  3.000
 FU7  H15A  C15  N6    107.99  3.000
 FU7  H15   C15  N6    109.08  3.000
 FU7  C14   C15  N6    110.66  3.000
 FU7  H16   C16  C17   131.57  3.000
 FU7  C17   C16  N6    106.74  3.000
 FU7  H16   C16  N6    121.70  3.000
 FU7  H17   C17  C18   128.31  3.000
 FU7  H17   C17  C16   127.55  3.000
 FU7  C18   C17  C16   104.14  3.000
 FU7  H18   C18  C17   128.32  3.000
 FU7  H18   C18  N7    120.24  3.000
 FU7  C17   C18  N7    111.44  3.000
 FU7  H19A  C19  H19   106.87  3.000
 FU7  H19A  C19  C20   109.15  3.000
 FU7  H19   C19  C20   108.39  3.000
 FU7  H19A  C19  N5    109.63  3.000
 FU7  H19   C19  N5    109.53  3.000
 FU7  C20   C19  N5    113.07  3.000
 FU7  C21   C20  C19   114.16  3.000
 FU7  C21   C20  F2    109.70  3.000
 FU7  C19   C20  F2    108.51  3.000
 FU7  C21   C20  F1    110.00  3.000
 FU7  C19   C20  F1    109.29  3.000
 FU7  F2    C20  F1    104.75  3.000
 FU7  H21B  C21  H21A  108.45  3.000
 FU7  H21B  C21  H21   108.49  3.000
 FU7  H21A  C21  H21   108.05  3.000
 FU7  H21B  C21  C20   110.89  3.000
 FU7  H21A  C21  C20   110.40  3.000
 FU7  H21   C21  C20   110.48  3.000
 FU7  N5    C13  O1    122.79  3.000
 FU7  O1    C13  N1    121.34  3.000
 FU7  N5    C13  N1    115.86  3.000
 FU7  HN4A  N4   HN4   117.22  3.000
 FU7  HN4A  N4   C11   118.97  3.000
 FU7  HN4   N4   C11   118.91  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
 FU7  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FU7  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 FU7  CONST_03  C11   N3   C12  C1    180.00   0.0  0
 FU7  CONST_04  C10   C7   C12  C1    180.00   0.0  0
 FU7  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 FU7  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 FU7  CONST_09  C12   C7   C10  N2      0.00   0.0  0
 FU7  CONST_10  C12   N3   C11  N2      0.00   0.0  0
 FU7  CONST_11  C6    C1   C2   C3      0.00   0.0  0
 FU7  CONST_12  C12   C1   C2   C3    180.00   0.0  0
 FU7  CONST_13  C6    C5   C4   C3      0.00   0.0  0
 FU7  CONST_15  C10   C7   C12  N3      0.00   0.0  0
 FU7  CONST_16  C10   N2   C11  N3      0.00   0.0  0
 FU7  CONST_17  C12   C1   C6   C5    180.00   0.0  0
 FU7  CONST_19  C17   C18  N7   N6      0.00   0.0  0
 FU7  CONST_20  C18   C17  C16  N6      0.00   0.0  0
 FU7  CONST_21  C11   N2   C10  C7      0.00   0.0  0
 FU7  CONST_22  C11   N3   C12  C7      0.00   0.0  0
 FU7  CONST_23  C17   C16  N6   N7      0.00   0.0  0
 FU7  CONST_24  C16   C17  C18  N7      0.00   0.0  0
 FU7  CONST_25  C18   N7   N6   C16     0.00   0.0  0
 FU7  CONST_26  C8    C7   C12  C1      0.00   0.0  0
 FU7  CONST_27  C2    C1   C6   CL1   180.00   0.0  0
 FU7  CONST_28  C12   C1   C6   CL1     0.00   0.0  0
 FU7  CONST_29  C4    C5   C6   CL1   180.00   0.0  0
 FU7  CONST_30  CL2   C4   C3   C2    180.00   0.0  0
 FU7  CONST_31  C6    C1   C2   O2    180.00   0.0  0
 FU7  CONST_32  C12   C1   C2   O2      0.00   0.0  0
 FU7  CONST_33  C4    C3   C2   O2    180.00   0.0  0
 FU7  CONST_34  C6    C5   C4   CL2   180.00   0.0  0
 FU7  CONST_35  C10   N2   C11  N4    180.00   0.0  0
 FU7  CONST_36  C12   N3   C11  N4    180.00   0.0  0
 FU7  CONST_37  C18   N7   N6   C15   180.00   0.0  0
 FU7  CONST_38  C17   C16  N6   C15   180.00   0.0  0
 FU7  CONST_39  H3    C3   C2   C1    180.00   0.0  0
 FU7  CONST_40  H5    C5   C6   C1    180.00   0.0  0
 FU7  CONST_41  H18   C18  N7   N6    180.00   0.0  0
 FU7  CONST_42  H17   C17  C16  N6    180.00   0.0  0
 FU7  CONST_43  H16   C16  N6   N7    180.00   0.0  0
 FU7  CONST_44  C8    N1   C13  O1      0.00   0.0  0
 FU7  CONST_45  C9    N1   C13  O1    180.00   0.0  0
 FU7  CONST_46  C8    N1   C13  N5    180.00   0.0  0
 FU7  CONST_47  C9    N1   C13  N5      0.00   0.0  0
 FU7  CONST_48  HN4   N4   C11  N2      0.00   0.0  0
 FU7  CONST_49  HN4A  N4   C11  N2    180.00   0.0  0
 FU7  CONST_50  C19   N5   C13  N1    180.00   0.0  0
 FU7  CONST_51  HN5   N5   C13  N1      0.00   0.0  0
 FU7  CONST_52  C19   N5   C13  O1      0.00   0.0  0
 FU7  Var_01    C10   C7   C8   N1      0.08  30.0  1
 FU7  Var_02    N2    C10  C9   N1   -179.71  30.0  1
 FU7  Var_03    C9    N1   C8   C7      0.14  30.0  1
 FU7  Var_04    C10   C9   N1   C8     -0.28  30.0  1
 FU7  Var_05    C14   C15  N6   N7    -71.20  30.0  2
 FU7  Var_06    C15   C14  O2   C2    174.93  30.0  3
 FU7  Var_07    N6    C15  C14  O2   -179.81  30.0  3
 FU7  Var_08    N5    C19  C20  F1    -53.82  30.0  1
 FU7  Var_09    C20   C19  N5   C13    96.80  30.0  3
 FU7  Var_10    H21   C21  C20  F1   -179.76  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
 FU7  plan-1  N6    0.020
 FU7  plan-1  N7    0.020
 FU7  plan-1  C15   0.020
 FU7  plan-1  C16   0.020
 FU7  plan-1  C17   0.020
 FU7  plan-1  C18   0.020
 FU7  plan-1  H16   0.020
 FU7  plan-1  H17   0.020
 FU7  plan-1  H18   0.020
 FU7  plan-2  C1    0.020
 FU7  plan-2  CL1   0.020
 FU7  plan-2  C2    0.020
 FU7  plan-2  O2    0.020
 FU7  plan-2  CL2   0.020
 FU7  plan-2  C3    0.020
 FU7  plan-2  C4    0.020
 FU7  plan-2  C5    0.020
 FU7  plan-2  C6    0.020
 FU7  plan-2  C12   0.020
 FU7  plan-2  H3    0.020
 FU7  plan-2  H5    0.020
 FU7  plan-3  N1    0.020
 FU7  plan-3  O1    0.020
 FU7  plan-3  N5    0.020
 FU7  plan-3  C8    0.020
 FU7  plan-3  C9    0.020
 FU7  plan-3  C19   0.020
 FU7  plan-3  HN5   0.020
 FU7  plan-3  C13   0.020
 FU7  plan-4  C11   0.020
 FU7  plan-4  HN4   0.020
 FU7  plan-4  HN4A  0.020
 FU7  plan-4  N4    0.020
 FU7  plan-5  C1    0.020
 FU7  plan-5  N2    0.020
 FU7  plan-5  N3    0.020
 FU7  plan-5  C7    0.020
 FU7  plan-5  C8    0.020
 FU7  plan-5  C9    0.020
 FU7  plan-5  C10   0.020
 FU7  plan-5  C11   0.020
 FU7  plan-5  C12   0.020
 FU7  plan-5  N4    0.020

