# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:49:31 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F
#
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
 918  918  5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine  ligand  49  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_918
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
 918  C4   C  CR6   0   0.226  -0.4324   0.6925  -0.1725
 918  C5   C  CR16  0  -0.483   0.4777   1.7227  -0.0730
 918  C6   C  CR6   0   0.571   1.8357   1.3443   0.0163
 918  N1   N  N     0  -0.534   2.1862   0.0580   0.0213
 918  N3   N  N     0  -0.517  -0.0852  -0.5932  -0.1876
 918  FAZ  F  F     0  -0.307  -3.6233  -0.5417   2.4850
 918  FBA  F  F     0  -0.305  -1.5208  -0.2043   2.2742
 918  FBB  F  F     0  -0.307  -2.4859  -1.7924   1.1704
 918  CAN  C  CR6   0  -0.126  -2.8998   0.4192   0.4606
 918  CAM  C  CR16  0  -0.431  -4.2095   0.7518   0.2059
 918  CAL  C  CR6   0   0.493  -4.4983   1.6656  -0.8264
 918  NAP  N  NH2   0  -0.832  -5.7771   1.9797  -1.1337
 918  NAK  N  N     0  -0.449  -3.5321   2.2290  -1.5461
 918  CAJ  C  CR16  0  -0.085  -2.2783   1.8957  -1.2825
 918  CAH  C  CR6   0  -0.039  -1.8734   0.9937  -0.3079
 918  NAI  N  NT    0  -0.506   2.8200   2.2478   0.1125
 918  CAV  C  CH2   0  -0.257   4.2298   1.8850   0.1588
 918  CAW  C  CH2   0  -0.482   4.9371   3.2180  -0.0567
 918  CAX  C  CH2   0  -0.478   3.9755   4.2274   0.5627
 918  CAY  C  CH2   0  -0.273   2.6045   3.6850   0.1741
 918  C2   C  CR6   0   0.624   1.2188  -0.8503  -0.0809
 918  NAG  N  NT    0  -0.519   1.5996  -2.1582  -0.0986
 918  CAQ  C  CH2   0  -0.308   0.6295  -3.2235   0.0637
 918  CAR  C  CH2   0  -0.188   1.0981  -4.4652  -0.6716
 918  OAS  O  O2    0  -0.485   2.3967  -4.8520  -0.2816
 918  CAT  C  CH2   0  -0.187   3.3193  -3.8157  -0.5305
 918  CAU  C  CH2   0  -0.312   2.9597  -2.5461   0.2178
 918  H1   H  HCR6  0   0.268   0.1573   2.7535  -0.0473
 918  H2   H  HCR6  0   0.287  -5.0238   0.3434   0.7878
 918  H3   H  HNH2  0   0.401  -6.5071   1.7648  -0.4763
 918  H4   H  HNH2  0   0.392  -5.9350   2.7891  -1.7104
 918  H5   H  HCR6  0   0.267  -1.5246   2.3694  -1.9032
 918  H6   H  HCH2  0   0.230   4.4878   1.4494   1.1294
 918  H7   H  HCH2  0   0.245   4.4706   1.1448  -0.6040
 918  H8   H  HCH2  0   0.250   5.9277   3.2348   0.3960
 918  H9   H  HCH2  0   0.238   5.0549   3.4149  -1.1246
 918  H10  H  HCH2  0   0.240   4.0819   4.2308   1.6496
 918  H11  H  HCH2  0   0.252   4.1308   5.2459   0.2095
 918  H12  H  HCH2  0   0.236   2.2809   4.0755  -0.7967
 918  H13  H  HCH2  0   0.247   1.8366   3.9418   0.9064
 918  H14  H  HCH2  0   0.223   0.4865  -3.4504   1.1285
 918  H15  H  HCH2  0   0.268  -0.3311  -2.9095  -0.3340
 918  H16  H  HCH2  0   0.240   0.4271  -5.2966  -0.4504
 918  H17  H  HCH2  0   0.203   1.0617  -4.2813  -1.7549
 918  H18  H  HCH2  0   0.240   4.3012  -4.1656  -0.2085
 918  H19  H  HCH2  0   0.203   3.3739  -3.6004  -1.6073
 918  H20  H  HCH2  0   0.270   3.6452  -1.7517  -0.0665
 918  H21  H  HCH2  0   0.224   3.0717  -2.7070   1.2987
 918  CAO  C  CT    0   1.072  -2.6207  -0.5331   1.5950

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
 918  NAP  CAL  single    1.352  0.020  1.352
 918  CAL  CAM  aromatic  1.409  0.020  1.409
 918  CAL  NAK  aromatic  1.330  0.020  1.330
 918  CAM  CAN  aromatic  1.375  0.020  1.375
 918  NAK  CAJ  aromatic  1.324  0.020  1.324
 918  FBB  CAO  single    1.336  0.020  1.336
 918  CAN  CAO  single    1.507  0.020  1.507
 918  CAN  CAH  aromatic  1.405  0.020  1.405
 918  CAJ  CAH  aromatic  1.388  0.020  1.388
 918  CAO  FAZ  single    1.341  0.020  1.341
 918  CAO  FBA  single    1.334  0.020  1.334
 918  CAH  C4   single    1.478  0.020  1.478
 918  C4   N3   aromatic  1.332  0.020  1.332
 918  C4   C5   aromatic  1.378  0.020  1.378
 918  N3   C2   aromatic  1.333  0.020  1.333
 918  CAU  CAT  single    1.517  0.020  1.517
 918  CAU  NAG  single    1.449  0.020  1.449
 918  C5   C6   aromatic  1.413  0.020  1.413
 918  CAT  OAS  single    1.410  0.020  1.410
 918  C2   NAG  single    1.362  0.020  1.362
 918  C2   N1   aromatic  1.331  0.020  1.331
 918  NAG  CAQ  single    1.450  0.020  1.450
 918  C6   N1   aromatic  1.333  0.020  1.333
 918  C6   NAI  single    1.340  0.020  1.340
 918  OAS  CAR  single    1.410  0.020  1.410
 918  CAY  NAI  single    1.455  0.020  1.455
 918  CAY  CAX  single    1.525  0.020  1.525
 918  NAI  CAV  single    1.456  0.020  1.456
 918  CAQ  CAR  single    1.517  0.020  1.517
 918  CAX  CAW  single    1.526  0.020  1.526
 918  CAV  CAW  single    1.524  0.020  1.524
 918  C5   H1   single    0.930  0.020  1.080
 918  CAM  H2   single    0.930  0.020  1.080
 918  NAP  H3   single    0.890  0.020  1.040
 918  NAP  H4   single    0.890  0.020  1.040
 918  CAJ  H5   single    0.930  0.020  1.080
 918  CAV  H6   single    0.970  0.020  1.090
 918  CAV  H7   single    0.970  0.020  1.090
 918  CAW  H8   single    0.970  0.020  1.090
 918  CAW  H9   single    0.970  0.020  1.090
 918  CAX  H10  single    0.970  0.020  1.090
 918  CAX  H11  single    0.970  0.020  1.090
 918  CAY  H12  single    0.970  0.020  1.090
 918  CAY  H13  single    0.970  0.020  1.090
 918  CAQ  H14  single    0.970  0.020  1.090
 918  CAQ  H15  single    0.970  0.020  1.090
 918  CAR  H16  single    0.970  0.020  1.090
 918  CAR  H17  single    0.970  0.020  1.090
 918  CAT  H18  single    0.970  0.020  1.090
 918  CAT  H19  single    0.970  0.020  1.090
 918  CAU  H20  single    0.970  0.020  1.090
 918  CAU  H21  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
 918  CAH  C4   N3   116.73  3.000
 918  N3   C4   C5   123.39  3.000
 918  CAH  C4   C5   119.86  3.000
 918  H1   C5   C6   122.65  3.000
 918  H1   C5   C4   121.29  3.000
 918  C6   C5   C4   116.05  3.000
 918  NAI  C6   N1   117.22  3.000
 918  NAI  C6   C5   122.02  3.000
 918  N1   C6   C5   120.76  3.000
 918  C2   N1   C6   117.85  3.000
 918  C2   N3   C4   116.11  3.000
 918  CAH  CAN  CAM  119.71  3.000
 918  CAH  CAN  CAO  122.32  3.000
 918  CAM  CAN  CAO  117.95  3.000
 918  H2   CAM  CAL  119.03  3.000
 918  H2   CAM  CAN  121.76  3.000
 918  CAL  CAM  CAN  119.21  3.000
 918  NAK  CAL  NAP  117.75  3.000
 918  NAK  CAL  CAM  121.50  3.000
 918  NAP  CAL  CAM  120.74  3.000
 918  H4   NAP  H3   115.64  3.000
 918  H4   NAP  CAL  117.74  3.000
 918  H3   NAP  CAL  119.23  3.000
 918  CAJ  NAK  CAL  118.27  3.000
 918  H5   CAJ  CAH  118.85  3.000
 918  H5   CAJ  NAK  115.72  3.000
 918  CAH  CAJ  NAK  125.42  3.000
 918  CAJ  CAH  CAN  115.88  3.000
 918  CAJ  CAH  C4   118.75  3.000
 918  CAN  CAH  C4   125.36  3.000
 918  CAY  NAI  CAV  112.84  3.000
 918  CAV  NAI  C6   123.06  3.000
 918  CAY  NAI  C6   124.10  3.000
 918  H7   CAV  H6   107.35  3.000
 918  H7   CAV  CAW  113.11  3.000
 918  H6   CAV  CAW  111.35  3.000
 918  H7   CAV  NAI  111.15  3.000
 918  H6   CAV  NAI  110.82  3.000
 918  CAW  CAV  NAI  103.11  3.000
 918  H9   CAW  H8   107.79  3.000
 918  H9   CAW  CAX  110.22  3.000
 918  H8   CAW  CAX  113.22  3.000
 918  H9   CAW  CAV  110.24  3.000
 918  H8   CAW  CAV  112.13  3.000
 918  CAX  CAW  CAV  103.22  3.000
 918  H11  CAX  H10  107.81  3.000
 918  H11  CAX  CAY  112.22  3.000
 918  H10  CAX  CAY  110.02  3.000
 918  H11  CAX  CAW  113.41  3.000
 918  H10  CAX  CAW  110.17  3.000
 918  CAY  CAX  CAW  103.18  3.000
 918  H13  CAY  H12  107.62  3.000
 918  H13  CAY  CAX  112.21  3.000
 918  H12  CAY  CAX  111.39  3.000
 918  H13  CAY  NAI  111.41  3.000
 918  H12  CAY  NAI  111.01  3.000
 918  CAX  CAY  NAI  103.24  3.000
 918  NAG  C2   N3   117.22  3.000
 918  NAG  C2   N1   116.94  3.000
 918  N3   C2   N1   125.83  3.000
 918  CAU  NAG  CAQ  114.01  3.000
 918  CAQ  NAG  C2   121.12  3.000
 918  CAU  NAG  C2   121.09  3.000
 918  H15  CAQ  H14  107.44  3.000
 918  H15  CAQ  CAR  109.41  3.000
 918  H14  CAQ  CAR  109.94  3.000
 918  H15  CAQ  NAG  109.78  3.000
 918  H14  CAQ  NAG  110.33  3.000
 918  CAR  CAQ  NAG  109.90  3.000
 918  H17  CAR  H16  107.87  3.000
 918  H17  CAR  OAS  110.42  3.000
 918  H16  CAR  OAS  107.53  3.000
 918  H17  CAR  CAQ  109.30  3.000
 918  H16  CAR  CAQ  109.60  3.000
 918  OAS  CAR  CAQ  112.02  3.000
 918  CAT  OAS  CAR  110.63  3.000
 918  H19  CAT  H18  107.89  3.000
 918  H19  CAT  CAU  109.33  3.000
 918  H18  CAT  CAU  109.64  3.000
 918  H19  CAT  OAS  110.45  3.000
 918  H18  CAT  OAS  107.53  3.000
 918  CAU  CAT  OAS  111.90  3.000
 918  H21  CAU  H20  107.46  3.000
 918  H21  CAU  CAT  109.79  3.000
 918  H20  CAU  CAT  109.46  3.000
 918  H21  CAU  NAG  110.46  3.000
 918  H20  CAU  NAG  109.82  3.000
 918  CAT  CAU  NAG  109.80  3.000
 918  CAN  CAO  FBB  112.03  3.000
 918  CAN  CAO  FBA  112.35  3.000
 918  FBB  CAO  FBA  108.12  3.000
 918  FBA  CAO  FAZ  106.27  3.000
 918  CAN  CAO  FAZ  111.42  3.000
 918  FBB  CAO  FAZ  106.29  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
 918  CONST_01  CAM  CAN  CAH  C4    180.00   0.0  0
 918  CONST_02  NAK  CAJ  CAH  C4    180.00   0.0  0
 918  CONST_03  N1   C2   N3   C4      0.00   0.0  0
 918  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 918  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 918  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 918  CONST_09  CAH  C4   C5   C6    180.00   0.0  0
 918  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 918  CONST_11  N3   C2   N1   C6      0.00   0.0  0
 918  CONST_14  NAK  CAL  CAM  CAN     0.00   0.0  0
 918  CONST_15  NAK  CAJ  CAH  CAN     0.00   0.0  0
 918  CONST_16  CAJ  NAK  CAL  CAM     0.00   0.0  0
 918  CONST_17  CAJ  CAH  CAN  CAM     0.00   0.0  0
 918  CONST_18  CAH  CAN  CAM  CAL     0.00   0.0  0
 918  CONST_19  CAH  CAJ  NAK  CAL     0.00   0.0  0
 918  CONST_20  C2   N3   C4   CAH   180.00   0.0  0
 918  CONST_21  NAG  C2   N3   C4    180.00   0.0  0
 918  CONST_22  NAI  C6   C5   C4    180.00   0.0  0
 918  CONST_23  NAG  C2   N1   C6    180.00   0.0  0
 918  CONST_24  C2   N1   C6   NAI   180.00   0.0  0
 918  CONST_25  CAO  CAN  CAH  C4      0.00   0.0  0
 918  CONST_26  CAL  CAM  CAN  CAO   180.00   0.0  0
 918  CONST_27  CAJ  CAH  CAN  CAO   180.00   0.0  0
 918  CONST_28  NAP  CAL  CAM  CAN   180.00   0.0  0
 918  CONST_29  CAJ  NAK  CAL  NAP   180.00   0.0  0
 918  CONST_30  H5   CAJ  CAH  C4      0.00   0.0  0
 918  CONST_31  H1   C5   C6   N1    180.00   0.0  0
 918  CONST_32  H2   CAM  CAL  NAK   180.00   0.0  0
 918  CONST_34  H4   NAP  CAL  CAM   180.00   0.0  0
 918  Var_01    CAY  NAI  C6   C5      1.84  30.0  2
 918  Var_02    CAX  CAY  NAI  C6    168.73  30.0  1
 918  Var_03    CAW  CAV  NAI  C6    167.48  30.0  1
 918  Var_04    CAU  NAG  C2   N1     10.67  30.0  2
 918  Var_05    CAW  CAX  CAY  NAI    30.51  30.0  1
 918  Var_06    CAX  CAW  CAV  NAI    30.86  30.0  1
 918  Var_07    CAY  CAX  CAW  CAV   -38.25  30.0  1
 918  Var_08    CAT  CAU  NAG  C2   -150.50  30.0  1
 918  Var_09    CAR  CAQ  NAG  C2    150.76  30.0  1
 918  Var_10    OAS  CAT  CAU  NAG   -54.63  30.0  1
 918  Var_11    OAS  CAR  CAQ  NAG    54.08  30.0  1
 918  Var_12    CAU  CAT  OAS  CAR    59.33  30.0  1
 918  Var_13    CAM  CAN  CAO  FAZ   -22.65  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
 918  plan-1  C4   0.020
 918  plan-1  C5   0.020
 918  plan-1  C6   0.020
 918  plan-1  N1   0.020
 918  plan-1  N3   0.020
 918  plan-1  CAH  0.020
 918  plan-1  NAI  0.020
 918  plan-1  C2   0.020
 918  plan-1  NAG  0.020
 918  plan-1  H1   0.020
 918  plan-2  C4   0.020
 918  plan-2  CAN  0.020
 918  plan-2  CAM  0.020
 918  plan-2  CAL  0.020
 918  plan-2  NAP  0.020
 918  plan-2  NAK  0.020
 918  plan-2  CAJ  0.020
 918  plan-2  CAH  0.020
 918  plan-2  H2   0.020
 918  plan-2  H5   0.020
 918  plan-2  CAO  0.020
 918  plan-3  CAL  0.020
 918  plan-3  NAP  0.020
 918  plan-3  H3   0.020
 918  plan-3  H4   0.020

