# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:59:26 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5
#
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
 FLJ  FLJ  (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone  ligand  51  31  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLJ
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
 FLJ  N3   N  N     0  -0.472   1.5892   1.4479   0.3944
 FLJ  C4   C  CR6   0   0.461   1.6233   0.1546   0.2675
 FLJ  C5   C  CR56  0   0.381   2.8558  -0.5419   0.0804
 FLJ  C7   C  CR5   0   0.285   5.0376  -0.6797  -0.1311
 FLJ  C8   C  CR15  0  -0.248   4.4319  -1.9189  -0.2073
 FLJ  C10  C  CR5   0  -0.167   6.4291  -0.2938  -0.2227
 FLJ  N12  N  NR15  0  -0.420   8.5245  -0.2021  -0.8068
 FLJ  C17  C  CR6   0   0.475  -1.7595  -1.3012   0.5054
 FLJ  C20  C  CR16  0  -0.274  -2.6706   1.2708   0.6149
 FLJ  C21  C  CR16  0  -0.306  -1.3104   1.0365   0.4863
 FLJ  C24  C  CH2   0  -0.338  -5.6780  -0.8061  -1.1265
 FLJ  C28  C  CH2   0  -0.333  -7.3628   0.0113   0.4053
 FLJ  C1   C  CR16  0  -0.099   3.9659   1.5691   0.1714
 FLJ  C2   C  CR6   0   0.180   2.7564   2.1559   0.3392
 FLJ  N6   N  N     0  -0.528   4.0034   0.1974   0.0538
 FLJ  N9   N  N     0  -0.456   3.0915  -1.8273  -0.0791
 FLJ  C11  C  CR15  0   0.000   7.3665  -0.8052  -1.0994
 FLJ  N13  N  N     0  -0.260   8.4268   0.6709   0.1878
 FLJ  C14  C  CR15  0  -0.101   7.1628   0.6275   0.5578
 FLJ  N15  N  NH1   0  -0.775   0.5108  -0.6283   0.3013
 FLJ  C16  C  CR6   0   0.219  -0.8175  -0.2693   0.4293
 FLJ  C18  C  CR16  0  -0.417  -3.1093  -1.0818   0.6130
 FLJ  C19  C  CR6   0  -0.074  -3.5853   0.2274   0.6589
 FLJ  N23  N  NT    0  -0.465  -5.9402  -0.1293   0.1347
 FLJ  C25  C  CH2   0  -0.174  -6.4458  -0.1188  -2.2459
 FLJ  O26  O  O2    0  -0.481  -7.8238  -0.0333  -1.9679
 FLJ  C27  C  CH2   0  -0.184  -8.0598   0.6735  -0.7698
 FLJ  O29  O  O     0  -0.487  -5.3428   1.3437   1.7440
 FLJ  C31  C  CH3   0  -0.711   2.6285   3.6377   0.4812
 FLJ  H1   H  HCR5  0   0.268   4.9305  -2.8672  -0.3420
 FLJ  H2   H  HNR5  0   0.428   9.4110  -0.3438  -1.2648
 FLJ  H3   H  HCR6  0   0.265  -3.0168   2.2943   0.6692
 FLJ  H4   H  HCR6  0   0.304  -0.6240   1.8653   0.4393
 FLJ  H6   H  HCH2  0   0.253  -5.9803  -1.8545  -1.0466
 FLJ  H7   H  HCH2  0   0.254  -7.7821  -0.9859   0.5730
 FLJ  H8   H  HCH2  0   0.270  -7.5144   0.5958   1.3089
 FLJ  H9   H  HCR6  0   0.303   4.8971   2.1097   0.1121
 FLJ  H10  H  HCR5  0   0.295   7.2777  -1.5326  -1.8895
 FLJ  H11  H  HCR5  0   0.265   6.8132   1.2389   1.3765
 FLJ  H12  H  HNH1  0   0.422   0.6984  -1.6167   0.2113
 FLJ  H13  H  HCR6  0   0.294  -3.7763  -1.9325   0.6762
 FLJ  H14  H  HCH2  0   0.209  -6.0205   0.8817  -2.4095
 FLJ  H15  H  HCH2  0   0.247  -6.3310  -0.6896  -3.1685
 FLJ  H16  H  HCH2  0   0.245  -9.1377   0.6859  -0.6033
 FLJ  H17  H  HCH2  0   0.211  -7.7173   1.7141  -0.8599
 FLJ  H18  H  HCH3  0   0.249   1.9519   4.0381  -0.2748
 FLJ  H19  H  HCH3  0   0.250   2.2129   3.8945   1.4566
 FLJ  H20  H  HCH3  0   0.244   3.5901   4.1368   0.3786
 FLJ  F30  F  F     0  -0.314  -1.3046  -2.5675   0.4732
 FLJ  C22  C  C     0   0.526  -5.0299   0.5339   0.8800
 FLJ  H5   H  HCH2  0   0.279  -4.6197  -0.7826  -1.3718

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
 FLJ  N12  N13  aromatic  1.327  0.020  1.327
 FLJ  N12  C11  aromatic  1.338  0.020  1.338
 FLJ  N13  C14  aromatic  1.318  0.020  1.318
 FLJ  C31  C2   single    1.494  0.020  1.494
 FLJ  C11  C10  aromatic  1.382  0.020  1.382
 FLJ  C14  C10  aromatic  1.413  0.020  1.413
 FLJ  C1   C2   aromatic  1.355  0.020  1.355
 FLJ  C1   N6   aromatic  1.377  0.020  1.377
 FLJ  C10  C7   single    1.447  0.020  1.447
 FLJ  C2   N3   aromatic  1.366  0.020  1.366
 FLJ  N6   C7   aromatic  1.369  0.020  1.369
 FLJ  N6   C5   aromatic  1.365  0.020  1.365
 FLJ  C7   C8   aromatic  1.381  0.020  1.381
 FLJ  N3   C4   aromatic  1.300  0.020  1.300
 FLJ  C5   C4   aromatic  1.428  0.020  1.428
 FLJ  C5   N9   aromatic  1.316  0.020  1.316
 FLJ  C8   N9   aromatic  1.350  0.020  1.350
 FLJ  C4   N15  single    1.361  0.020  1.361
 FLJ  C21  C20  aromatic  1.386  0.020  1.386
 FLJ  C21  C16  aromatic  1.397  0.020  1.397
 FLJ  N15  C16  single    1.382  0.020  1.382
 FLJ  C20  C19  aromatic  1.388  0.020  1.388
 FLJ  C16  C17  aromatic  1.399  0.020  1.399
 FLJ  C19  C22  single    1.493  0.020  1.493
 FLJ  C19  C18  aromatic  1.394  0.020  1.394
 FLJ  C17  C18  aromatic  1.372  0.020  1.372
 FLJ  C17  F30  single    1.346  0.020  1.346
 FLJ  O29  C22  double    1.225  0.020  1.225
 FLJ  C22  N23  single    1.351  0.020  1.351
 FLJ  N23  C24  single    1.455  0.020  1.455
 FLJ  N23  C28  single    1.455  0.020  1.455
 FLJ  C24  C25  single    1.522  0.020  1.522
 FLJ  C28  C27  single    1.518  0.020  1.518
 FLJ  C25  O26  single    1.408  0.020  1.408
 FLJ  C27  O26  single    1.411  0.020  1.411
 FLJ  C8   H1   single    0.930  0.020  1.080
 FLJ  N12  H2   single    0.860  0.020  1.020
 FLJ  C20  H3   single    0.930  0.020  1.080
 FLJ  C21  H4   single    0.930  0.020  1.080
 FLJ  C24  H5   single    0.970  0.020  1.090
 FLJ  C24  H6   single    0.970  0.020  1.090
 FLJ  C28  H7   single    0.970  0.020  1.090
 FLJ  C28  H8   single    0.970  0.020  1.090
 FLJ  C1   H9   single    0.930  0.020  1.080
 FLJ  C11  H10  single    0.930  0.020  1.080
 FLJ  C14  H11  single    0.930  0.020  1.080
 FLJ  N15  H12  single    0.860  0.020  1.020
 FLJ  C18  H13  single    0.930  0.020  1.080
 FLJ  C25  H14  single    0.970  0.020  1.090
 FLJ  C25  H15  single    0.970  0.020  1.090
 FLJ  C27  H16  single    0.970  0.020  1.090
 FLJ  C27  H17  single    0.970  0.020  1.090
 FLJ  C31  H18  single    0.970  0.020  1.090
 FLJ  C31  H19  single    0.970  0.020  1.090
 FLJ  C31  H20  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
 FLJ  C2   N3   C4   119.28  3.000
 FLJ  N15  C4   C5   115.35  3.000
 FLJ  N15  C4   N3   123.27  3.000
 FLJ  C5   C4   N3   121.38  3.000
 FLJ  N9   C5   N6   112.07  3.000
 FLJ  N9   C5   C4   130.29  3.000
 FLJ  N6   C5   C4   117.64  3.000
 FLJ  N6   C7   C10  124.36  3.000
 FLJ  N6   C7   C8   104.53  3.000
 FLJ  C10  C7   C8   131.10  3.000
 FLJ  H1   C8   N9   122.01  3.000
 FLJ  H1   C8   C7   126.31  3.000
 FLJ  N9   C8   C7   111.68  3.000
 FLJ  C14  C10  C11  103.86  3.000
 FLJ  C14  C10  C7   129.66  3.000
 FLJ  C11  C10  C7   126.44  3.000
 FLJ  H2   N12  N13  119.86  3.000
 FLJ  H2   N12  C11  126.76  3.000
 FLJ  N13  N12  C11  113.37  3.000
 FLJ  F30  C17  C18  119.01  3.000
 FLJ  F30  C17  C16  117.71  3.000
 FLJ  C18  C17  C16  123.28  3.000
 FLJ  H3   C20  C19  119.90  3.000
 FLJ  H3   C20  C21  118.59  3.000
 FLJ  C19  C20  C21  121.50  3.000
 FLJ  H4   C21  C16  119.52  3.000
 FLJ  H4   C21  C20  119.95  3.000
 FLJ  C16  C21  C20  120.53  3.000
 FLJ  H6   C24  H5   107.83  3.000
 FLJ  H6   C24  C25  110.32  3.000
 FLJ  H5   C24  C25  108.40  3.000
 FLJ  H6   C24  N23  109.42  3.000
 FLJ  H5   C24  N23  111.17  3.000
 FLJ  C25  C24  N23  109.67  3.000
 FLJ  H8   C28  H7   108.01  3.000
 FLJ  H8   C28  C27  110.17  3.000
 FLJ  H7   C28  C27  109.88  3.000
 FLJ  H8   C28  N23  110.06  3.000
 FLJ  H7   C28  N23  108.36  3.000
 FLJ  C27  C28  N23  110.31  3.000
 FLJ  H9   C1   N6   118.10  3.000
 FLJ  H9   C1   C2   124.10  3.000
 FLJ  N6   C1   C2   117.79  3.000
 FLJ  C31  C2   C1   121.18  3.000
 FLJ  C1   C2   N3   122.91  3.000
 FLJ  C31  C2   N3   115.91  3.000
 FLJ  C1   N6   C7   132.10  3.000
 FLJ  C7   N6   C5   106.91  3.000
 FLJ  C1   N6   C5   120.98  3.000
 FLJ  C8   N9   C5   104.81  3.000
 FLJ  H10  C11  N12  122.40  3.000
 FLJ  H10  C11  C10  131.24  3.000
 FLJ  N12  C11  C10  106.35  3.000
 FLJ  C14  N13  N12  105.04  3.000
 FLJ  H11  C14  N13  120.31  3.000
 FLJ  H11  C14  C10  128.31  3.000
 FLJ  N13  C14  C10  111.37  3.000
 FLJ  H12  N15  C16  116.17  3.000
 FLJ  H12  N15  C4   114.14  3.000
 FLJ  C16  N15  C4   129.69  3.000
 FLJ  N15  C16  C21  125.86  3.000
 FLJ  N15  C16  C17  117.43  3.000
 FLJ  C21  C16  C17  116.72  3.000
 FLJ  H13  C18  C19  121.71  3.000
 FLJ  H13  C18  C17  119.01  3.000
 FLJ  C19  C18  C17  119.27  3.000
 FLJ  C18  C19  C22  121.87  3.000
 FLJ  C18  C19  C20  118.68  3.000
 FLJ  C22  C19  C20  119.21  3.000
 FLJ  C28  N23  C24  112.48  3.000
 FLJ  C28  N23  C22  120.59  3.000
 FLJ  C24  N23  C22  125.82  3.000
 FLJ  H15  C25  H14  108.04  3.000
 FLJ  H15  C25  O26  107.56  3.000
 FLJ  H14  C25  O26  110.65  3.000
 FLJ  H15  C25  C24  109.43  3.000
 FLJ  H14  C25  C24  108.98  3.000
 FLJ  O26  C25  C24  112.08  3.000
 FLJ  C27  O26  C25  111.20  3.000
 FLJ  H17  C27  H16  108.04  3.000
 FLJ  H17  C27  O26  110.64  3.000
 FLJ  H16  C27  O26  107.49  3.000
 FLJ  H17  C27  C28  109.47  3.000
 FLJ  H16  C27  C28  109.91  3.000
 FLJ  O26  C27  C28  111.22  3.000
 FLJ  H20  C31  H19  108.23  3.000
 FLJ  H20  C31  H18  108.33  3.000
 FLJ  H19  C31  H18  107.27  3.000
 FLJ  H20  C31  C2   111.73  3.000
 FLJ  H19  C31  C2   110.55  3.000
 FLJ  H18  C31  C2   110.57  3.000
 FLJ  O29  C22  N23  122.81  3.000
 FLJ  N23  C22  C19  118.01  3.000
 FLJ  O29  C22  C19  119.16  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
 FLJ  CONST_01  N6   C1   C2   N3     0.00   0.0  0
 FLJ  CONST_02  N6   C5   C4   N3     0.00   0.0  0
 FLJ  CONST_03  N9   C5   C4   N3   180.00   0.0  0
 FLJ  CONST_04  C1   C2   N3   C4     0.00   0.0  0
 FLJ  CONST_05  C1   N6   C5   C4     0.00   0.0  0
 FLJ  CONST_06  C7   N6   C5   C4   180.00   0.0  0
 FLJ  CONST_07  C8   N9   C5   C4   180.00   0.0  0
 FLJ  CONST_08  C2   C1   N6   C5     0.00   0.0  0
 FLJ  CONST_09  C10  C7   N6   C5   180.00   0.0  0
 FLJ  CONST_10  C8   C7   N6   C5     0.00   0.0  0
 FLJ  CONST_11  C2   N3   C4   C5     0.00   0.0  0
 FLJ  CONST_12  C7   C8   N9   C5     0.00   0.0  0
 FLJ  CONST_13  N12  C11  C10  C7   180.00   0.0  0
 FLJ  CONST_14  N13  C14  C10  C7   180.00   0.0  0
 FLJ  CONST_15  C2   C1   N6   C7   180.00   0.0  0
 FLJ  CONST_16  N9   C5   N6   C7     0.00   0.0  0
 FLJ  CONST_19  C1   N6   C7   C8   180.00   0.0  0
 FLJ  CONST_20  N6   C5   N9   C8     0.00   0.0  0
 FLJ  CONST_21  N13  N12  C11  C10    0.00   0.0  0
 FLJ  CONST_22  N12  N13  C14  C10    0.00   0.0  0
 FLJ  CONST_23  C1   N6   C7   C10    0.00   0.0  0
 FLJ  CONST_24  N9   C8   C7   C10  180.00   0.0  0
 FLJ  CONST_25  C14  C10  C11  N12    0.00   0.0  0
 FLJ  CONST_26  C20  C21  C16  C17    0.00   0.0  0
 FLJ  CONST_27  C20  C19  C18  C17    0.00   0.0  0
 FLJ  CONST_28  C18  C19  C20  C21    0.00   0.0  0
 FLJ  CONST_29  C18  C17  C16  C21    0.00   0.0  0
 FLJ  CONST_30  N9   C5   N6   C1   180.00   0.0  0
 FLJ  CONST_33  N9   C8   C7   N6     0.00   0.0  0
 FLJ  CONST_34  C14  N13  N12  C11    0.00   0.0  0
 FLJ  CONST_35  N13  C14  C10  C11    0.00   0.0  0
 FLJ  CONST_36  C19  C20  C21  C16    0.00   0.0  0
 FLJ  CONST_37  C19  C18  C17  C16    0.00   0.0  0
 FLJ  CONST_38  C31  C2   N3   C4   180.00   0.0  0
 FLJ  CONST_39  C22  C19  C18  C17  180.00   0.0  0
 FLJ  CONST_40  N15  C16  C21  C20  180.00   0.0  0
 FLJ  CONST_41  C22  C19  C20  C21  180.00   0.0  0
 FLJ  CONST_42  F30  C17  C16  C21  180.00   0.0  0
 FLJ  CONST_43  N15  C4   N3   C2   180.00   0.0  0
 FLJ  CONST_44  C31  C2   C1   N6   180.00   0.0  0
 FLJ  CONST_45  N15  C4   C5   N6   180.00   0.0  0
 FLJ  CONST_46  N15  C4   C5   N9     0.00   0.0  0
 FLJ  CONST_47  C18  C17  C16  N15  180.00   0.0  0
 FLJ  CONST_48  F30  C17  C18  C19  180.00   0.0  0
 FLJ  CONST_50  C19  C22  N23  C28  180.00   0.0  0
 FLJ  CONST_51  H9   C1   C2   N3   180.00   0.0  0
 FLJ  CONST_52  H1   C8   N9   C5   180.00   0.0  0
 FLJ  CONST_53  H10  C11  C10  C7     0.00   0.0  0
 FLJ  CONST_54  H11  C14  C10  C7     0.00   0.0  0
 FLJ  CONST_55  H2   N12  C11  C10  180.00   0.0  0
 FLJ  CONST_56  H4   C21  C16  C17  180.00   0.0  0
 FLJ  CONST_57  H13  C18  C19  C20  180.00   0.0  0
 FLJ  CONST_58  H3   C20  C21  C16  180.00   0.0  0
 FLJ  CONST_60  O29  C22  N23  C28    0.00   0.0  0
 FLJ  Var_01    C27  C28  N23  C24  -53.30  30.0  1
 FLJ  Var_02    C25  C24  N23  C28   52.56  30.0  1
 FLJ  Var_03    O26  C25  C24  N23  -54.86  30.0  1
 FLJ  Var_04    O26  C27  C28  N23   55.47  30.0  1
 FLJ  Var_05    C16  N15  C4   N3     1.92  30.0  2
 FLJ  Var_06    C21  C16  N15  C4     3.52  30.0  2
 FLJ  Var_07    N23  C22  C19  C20  137.32  30.0  2
 FLJ  Var_08    H18  C31  C2   N3   -56.46  30.0  2

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
 FLJ  plan-1  C7   0.020
 FLJ  plan-1  C10  0.020
 FLJ  plan-1  N12  0.020
 FLJ  plan-1  C11  0.020
 FLJ  plan-1  N13  0.020
 FLJ  plan-1  C14  0.020
 FLJ  plan-1  H2   0.020
 FLJ  plan-1  H10  0.020
 FLJ  plan-1  H11  0.020
 FLJ  plan-2  C17  0.020
 FLJ  plan-2  C20  0.020
 FLJ  plan-2  C21  0.020
 FLJ  plan-2  N15  0.020
 FLJ  plan-2  C16  0.020
 FLJ  plan-2  C18  0.020
 FLJ  plan-2  C19  0.020
 FLJ  plan-2  H3   0.020
 FLJ  plan-2  H4   0.020
 FLJ  plan-2  H13  0.020
 FLJ  plan-2  F30  0.020
 FLJ  plan-2  C22  0.020
 FLJ  plan-3  N3   0.020
 FLJ  plan-3  C4   0.020
 FLJ  plan-3  C5   0.020
 FLJ  plan-3  C7   0.020
 FLJ  plan-3  C8   0.020
 FLJ  plan-3  C10  0.020
 FLJ  plan-3  C1   0.020
 FLJ  plan-3  C2   0.020
 FLJ  plan-3  N6   0.020
 FLJ  plan-3  N9   0.020
 FLJ  plan-3  N15  0.020
 FLJ  plan-3  C31  0.020
 FLJ  plan-3  H1   0.020
 FLJ  plan-3  H9   0.020
 FLJ  plan-4  C24  0.020
 FLJ  plan-4  C28  0.020
 FLJ  plan-4  C19  0.020
 FLJ  plan-4  N23  0.020
 FLJ  plan-4  O29  0.020
 FLJ  plan-4  C22  0.020

