# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:12:19 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 5-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(c(cn1)c2cc(nc(c2)N3CCOCC3)N4CCOCC4)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
 FB7  FB7  5-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine  ligand  51  29  .  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_FB7
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
 FB7  FAZ  F  F     0  -0.301  -3.9360   0.5741  -2.3094
 FB7  CAY  C  CT    0   1.067  -2.9020   0.5890  -1.4621
 FB7  FBA  F  F     0  -0.304  -1.8623   0.0644  -2.1140
 FB7  FBB  F  F     0  -0.311  -2.6193   1.8771  -1.2273
 FB7  CAX  C  CR6   0  -0.131  -3.2013  -0.1533  -0.1883
 FB7  CAW  C  CR16  0  -0.436  -4.5134  -0.4172   0.1312
 FB7  CAV  C  CR6   0   0.492  -4.7974  -1.1244   1.3148
 FB7  NBC  N  NH2   0  -0.835  -6.0762  -1.3582   1.6926
 FB7  NAU  N  N     0  -0.449  -3.8274  -1.5610   2.1133
 FB7  CAT  C  CR16  0  -0.075  -2.5728  -1.2947   1.7840
 FB7  CAH  C  CR6   0  -0.036  -2.1717  -0.5850   0.6611
 FB7  CAE  C  CR6   0   0.147  -0.7257  -0.3460   0.4477
 FB7  CAF  C  CR16  0  -0.495  -0.2061   0.9353   0.5564
 FB7  CAD  C  CR16  0  -0.495   0.1077  -1.4282   0.2089
 FB7  CAC  C  CR6   0   0.557   1.4815  -1.1767   0.0664
 FB7  NAI  N  NT    0  -0.518   2.3870  -2.1734  -0.2089
 FB7  CAO  C  CH2   0  -0.317   3.8036  -1.9177  -0.0045
 FB7  CAP  C  CH2   0  -0.192   4.6361  -2.8789  -0.8282
 FB7  OAQ  O  O2    0  -0.482   4.3074  -4.2229  -0.5589
 FB7  CAR  C  CH2   0  -0.184   2.9508  -4.4559  -0.8519
 FB7  CAS  C  CH2   0  -0.320   2.0271  -3.5678  -0.0373
 FB7  NAB  N  N     0  -0.538   1.9739   0.0535   0.1660
 FB7  CAA  C  CR6   0   0.559   1.1785   1.0944   0.3915
 FB7  NAG  N  NT    0  -0.518   1.7882   2.3252   0.4366
 FB7  CAJ  C  CH2   0  -0.317   1.0729   3.4870   0.9277
 FB7  CAK  C  CH2   0  -0.183   1.7188   4.7609   0.4130
 FB7  OAL  O  O2    0  -0.482   3.0912   4.8205   0.7188
 FB7  CAM  C  CH2   0  -0.192   3.7630   3.7217   0.1451
 FB7  CAN  C  CH2   0  -0.317   3.2238   2.4011   0.6557
 FB7  H1   H  HCR6  0   0.286  -5.3287  -0.1060  -0.5071
 FB7  H2   H  HNH2  0   0.400  -6.8140  -1.2589   1.0169
 FB7  H3   H  HNH2  0   0.391  -6.2337  -2.0447   2.4111
 FB7  H4   H  HCR6  0   0.265  -1.8142  -1.6657   2.4658
 FB7  H5   H  HCR6  0   0.254  -0.8589   1.7592   0.7954
 FB7  H6   H  HCR6  0   0.256  -0.3149  -2.4182   0.1352
 FB7  H7   H  HCH2  0   0.272   4.0377  -0.9004  -0.3052
 FB7  H8   H  HCH2  0   0.221   4.0645  -2.0130   1.0589
 FB7  H9   H  HCH2  0   0.205   4.4994  -2.6588  -1.8966
 FB7  H10  H  HCH2  0   0.242   5.6920  -2.7430  -0.5903
 FB7  H11  H  HCH2  0   0.205   2.7562  -4.2916  -1.9214
 FB7  H12  H  HCH2  0   0.244   2.7369  -5.5018  -0.6288
 FB7  H13  H  HCH2  0   0.229   2.0628  -3.8551   1.0227
 FB7  H14  H  HCH2  0   0.261   1.0147  -3.7517  -0.3916
 FB7  H15  H  HCH2  0   0.257   0.0436   3.4831   0.5731
 FB7  H16  H  HCH2  0   0.229   1.0433   3.4960   2.0260
 FB7  H17  H  HCH2  0   0.206   1.5645   4.8303  -0.6732
 FB7  H18  H  HCH2  0   0.244   1.2373   5.6233   0.8757
 FB7  H19  H  HCH2  0   0.205   3.6771   3.7515  -0.9505
 FB7  H20  H  HCH2  0   0.242   4.8195   3.8096   0.4019
 FB7  H21  H  HCH2  0   0.221   3.4567   2.2898   1.7241
 FB7  H22  H  HCH2  0   0.272   3.7196   1.5896   0.1297

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
 FB7  NBC  CAV  single    1.354  0.020  1.354
 FB7  CAV  CAW  aromatic  1.408  0.020  1.408
 FB7  CAV  NAU  aromatic  1.330  0.020  1.330
 FB7  CAW  CAX  aromatic  1.376  0.020  1.376
 FB7  NAU  CAT  aromatic  1.324  0.020  1.324
 FB7  FAZ  CAY  single    1.337  0.020  1.337
 FB7  CAX  CAY  single    1.504  0.020  1.504
 FB7  CAX  CAH  aromatic  1.403  0.020  1.403
 FB7  CAT  CAH  aromatic  1.388  0.020  1.388
 FB7  CAY  FBA  single    1.335  0.020  1.335
 FB7  CAY  FBB  single    1.340  0.020  1.340
 FB7  CAH  CAE  single    1.481  0.020  1.481
 FB7  CAE  CAD  aromatic  1.387  0.020  1.387
 FB7  CAE  CAF  aromatic  1.387  0.020  1.387
 FB7  CAD  CAC  aromatic  1.404  0.020  1.404
 FB7  CAF  CAA  aromatic  1.403  0.020  1.403
 FB7  CAS  CAR  single    1.518  0.020  1.518
 FB7  CAS  NAI  single    1.450  0.020  1.450
 FB7  CAR  OAQ  single    1.407  0.020  1.407
 FB7  CAC  NAI  single    1.375  0.020  1.375
 FB7  CAC  NAB  aromatic  1.329  0.020  1.329
 FB7  NAI  CAO  single    1.454  0.020  1.454
 FB7  CAA  NAB  aromatic  1.329  0.020  1.329
 FB7  CAA  NAG  single    1.374  0.020  1.374
 FB7  OAQ  CAP  single    1.410  0.020  1.410
 FB7  CAJ  NAG  single    1.450  0.020  1.450
 FB7  CAJ  CAK  single    1.518  0.020  1.518
 FB7  NAG  CAN  single    1.454  0.020  1.454
 FB7  CAO  CAP  single    1.515  0.020  1.515
 FB7  CAK  OAL  single    1.407  0.020  1.407
 FB7  CAN  CAM  single    1.515  0.020  1.515
 FB7  OAL  CAM  single    1.410  0.020  1.410
 FB7  CAW  H1   single    0.930  0.020  1.080
 FB7  NBC  H2   single    0.890  0.020  1.040
 FB7  NBC  H3   single    0.890  0.020  1.040
 FB7  CAT  H4   single    0.930  0.020  1.080
 FB7  CAF  H5   single    0.930  0.020  1.080
 FB7  CAD  H6   single    0.930  0.020  1.080
 FB7  CAO  H7   single    0.970  0.020  1.090
 FB7  CAO  H8   single    0.970  0.020  1.090
 FB7  CAP  H9   single    0.970  0.020  1.090
 FB7  CAP  H10  single    0.970  0.020  1.090
 FB7  CAR  H11  single    0.970  0.020  1.090
 FB7  CAR  H12  single    0.970  0.020  1.090
 FB7  CAS  H13  single    0.970  0.020  1.090
 FB7  CAS  H14  single    0.970  0.020  1.090
 FB7  CAJ  H15  single    0.970  0.020  1.090
 FB7  CAJ  H16  single    0.970  0.020  1.090
 FB7  CAK  H17  single    0.970  0.020  1.090
 FB7  CAK  H18  single    0.970  0.020  1.090
 FB7  CAM  H19  single    0.970  0.020  1.090
 FB7  CAM  H20  single    0.970  0.020  1.090
 FB7  CAN  H21  single    0.970  0.020  1.090
 FB7  CAN  H22  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
 FB7  CAX  CAY  FBB  111.59  3.000
 FB7  FBB  CAY  FBA  107.41  3.000
 FB7  CAX  CAY  FBA  112.00  3.000
 FB7  FBB  CAY  FAZ  106.57  3.000
 FB7  FBA  CAY  FAZ  106.78  3.000
 FB7  CAX  CAY  FAZ  112.16  3.000
 FB7  CAH  CAX  CAW  120.02  3.000
 FB7  CAH  CAX  CAY  121.23  3.000
 FB7  CAW  CAX  CAY  118.75  3.000
 FB7  H1   CAW  CAV  119.26  3.000
 FB7  H1   CAW  CAX  121.79  3.000
 FB7  CAV  CAW  CAX  118.94  3.000
 FB7  NAU  CAV  NBC  117.69  3.000
 FB7  NAU  CAV  CAW  121.50  3.000
 FB7  NBC  CAV  CAW  120.80  3.000
 FB7  H3   NBC  H2   115.62  3.000
 FB7  H3   NBC  CAV  117.71  3.000
 FB7  H2   NBC  CAV  119.25  3.000
 FB7  CAT  NAU  CAV  118.41  3.000
 FB7  H4   CAT  CAH  118.76  3.000
 FB7  H4   CAT  NAU  115.93  3.000
 FB7  CAH  CAT  NAU  125.30  3.000
 FB7  CAE  CAH  CAT  118.77  3.000
 FB7  CAE  CAH  CAX  125.43  3.000
 FB7  CAT  CAH  CAX  115.80  3.000
 FB7  CAD  CAE  CAF  120.62  3.000
 FB7  CAF  CAE  CAH  120.24  3.000
 FB7  CAD  CAE  CAH  119.06  3.000
 FB7  H5   CAF  CAA  122.47  3.000
 FB7  H5   CAF  CAE  119.77  3.000
 FB7  CAA  CAF  CAE  117.72  3.000
 FB7  H6   CAD  CAC  122.73  3.000
 FB7  H6   CAD  CAE  119.50  3.000
 FB7  CAC  CAD  CAE  117.76  3.000
 FB7  NAB  CAC  NAI  116.24  3.000
 FB7  NAB  CAC  CAD  121.39  3.000
 FB7  NAI  CAC  CAD  122.35  3.000
 FB7  CAS  NAI  CAO  113.22  3.000
 FB7  CAO  NAI  CAC  119.09  3.000
 FB7  CAS  NAI  CAC  120.66  3.000
 FB7  H8   CAO  H7   107.33  3.000
 FB7  H8   CAO  CAP  109.91  3.000
 FB7  H7   CAO  CAP  108.97  3.000
 FB7  H8   CAO  NAI  110.61  3.000
 FB7  H7   CAO  NAI  109.62  3.000
 FB7  CAP  CAO  NAI  110.33  3.000
 FB7  H10  CAP  H9   107.90  3.000
 FB7  H10  CAP  OAQ  107.63  3.000
 FB7  H9   CAP  OAQ  110.33  3.000
 FB7  H10  CAP  CAO  109.53  3.000
 FB7  H9   CAP  CAO  109.45  3.000
 FB7  OAQ  CAP  CAO  111.89  3.000
 FB7  CAR  OAQ  CAP  110.05  3.000
 FB7  H12  CAR  H11  107.92  3.000
 FB7  H12  CAR  CAS  109.38  3.000
 FB7  H11  CAR  CAS  109.08  3.000
 FB7  H12  CAR  OAQ  107.77  3.000
 FB7  H11  CAR  OAQ  110.39  3.000
 FB7  CAS  CAR  OAQ  112.20  3.000
 FB7  H14  CAS  H13  107.46  3.000
 FB7  H14  CAS  CAR  107.00  3.000
 FB7  H13  CAS  CAR  110.18  3.000
 FB7  H14  CAS  NAI  110.78  3.000
 FB7  H13  CAS  NAI  110.94  3.000
 FB7  CAR  CAS  NAI  110.36  3.000
 FB7  CAA  NAB  CAC  121.05  3.000
 FB7  NAG  CAA  NAB  116.19  3.000
 FB7  NAG  CAA  CAF  122.37  3.000
 FB7  NAB  CAA  CAF  121.44  3.000
 FB7  CAN  NAG  CAJ  113.21  3.000
 FB7  CAN  NAG  CAA  119.32  3.000
 FB7  CAJ  NAG  CAA  120.65  3.000
 FB7  H16  CAJ  H15  107.47  3.000
 FB7  H16  CAJ  CAK  110.09  3.000
 FB7  H15  CAJ  CAK  107.14  3.000
 FB7  H16  CAJ  NAG  111.00  3.000
 FB7  H15  CAJ  NAG  110.69  3.000
 FB7  CAK  CAJ  NAG  110.34  3.000
 FB7  H18  CAK  H17  107.90  3.000
 FB7  H18  CAK  OAL  107.74  3.000
 FB7  H17  CAK  OAL  110.42  3.000
 FB7  H18  CAK  CAJ  109.38  3.000
 FB7  H17  CAK  CAJ  109.16  3.000
 FB7  OAL  CAK  CAJ  112.14  3.000
 FB7  CAM  OAL  CAK  110.07  3.000
 FB7  H20  CAM  H19  107.95  3.000
 FB7  H20  CAM  CAN  109.60  3.000
 FB7  H19  CAM  CAN  109.37  3.000
 FB7  H20  CAM  OAL  107.63  3.000
 FB7  H19  CAM  OAL  110.32  3.000
 FB7  CAN  CAM  OAL  111.88  3.000
 FB7  H22  CAN  H21  107.35  3.000
 FB7  H22  CAN  CAM  108.99  3.000
 FB7  H21  CAN  CAM  109.91  3.000
 FB7  H22  CAN  NAG  109.78  3.000
 FB7  H21  CAN  NAG  110.51  3.000
 FB7  CAM  CAN  NAG  110.25  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
 FB7  CONST_01  NAU  CAV  CAW  CAX     0.00   0.0  0
 FB7  CONST_02  NAU  CAT  CAH  CAX     0.00   0.0  0
 FB7  CONST_05  CAT  NAU  CAV  CAW     0.00   0.0  0
 FB7  CONST_06  CAT  CAH  CAX  CAW     0.00   0.0  0
 FB7  CONST_07  CAE  CAH  CAX  CAW   180.00   0.0  0
 FB7  CONST_08  CAH  CAX  CAW  CAV     0.00   0.0  0
 FB7  CONST_09  CAH  CAT  NAU  CAV     0.00   0.0  0
 FB7  CONST_10  CAE  CAH  CAT  NAU   180.00   0.0  0
 FB7  CONST_13  CAC  CAD  CAE  CAH   180.00   0.0  0
 FB7  CONST_14  CAA  CAF  CAE  CAH   180.00   0.0  0
 FB7  CONST_15  NAB  CAC  CAD  CAE     0.00   0.0  0
 FB7  CONST_16  NAB  CAA  CAF  CAE     0.00   0.0  0
 FB7  CONST_17  CAC  CAD  CAE  CAF     0.00   0.0  0
 FB7  CONST_18  CAC  NAB  CAA  CAF     0.00   0.0  0
 FB7  CONST_19  CAA  CAF  CAE  CAD     0.00   0.0  0
 FB7  CONST_20  CAA  NAB  CAC  CAD     0.00   0.0  0
 FB7  CONST_21  NAI  CAC  CAD  CAE   180.00   0.0  0
 FB7  CONST_22  NAG  CAA  CAF  CAE   180.00   0.0  0
 FB7  CONST_23  NAG  CAA  NAB  CAC   180.00   0.0  0
 FB7  CONST_24  CAA  NAB  CAC  NAI   180.00   0.0  0
 FB7  CONST_25  CAV  CAW  CAX  CAY   180.00   0.0  0
 FB7  CONST_26  CAT  CAH  CAX  CAY   180.00   0.0  0
 FB7  CONST_27  CAE  CAH  CAX  CAY     0.00   0.0  0
 FB7  CONST_28  NBC  CAV  CAW  CAX   180.00   0.0  0
 FB7  CONST_29  CAT  NAU  CAV  NBC   180.00   0.0  0
 FB7  CONST_30  H4   CAT  CAH  CAX   180.00   0.0  0
 FB7  CONST_31  H1   CAW  CAV  NAU   180.00   0.0  0
 FB7  CONST_32  H6   CAD  CAE  CAH     0.00   0.0  0
 FB7  CONST_33  H5   CAF  CAE  CAH     0.00   0.0  0
 FB7  CONST_35  H3   NBC  CAV  CAW   180.00   0.0  0
 FB7  Var_01    CAJ  NAG  CAA  CAF    12.78  30.0  2
 FB7  Var_02    CAS  NAI  CAC  CAD   -15.56  30.0  2
 FB7  Var_03    CAR  CAS  NAI  CAC   159.41  30.0  1
 FB7  Var_04    CAP  CAO  NAI  CAC  -158.44  30.0  1
 FB7  Var_05    OAQ  CAR  CAS  NAI    54.41  30.0  1
 FB7  Var_06    OAQ  CAP  CAO  NAI   -55.12  30.0  1
 FB7  Var_07    CAS  CAR  OAQ  CAP   -59.39  30.0  1
 FB7  Var_08    CAK  CAJ  NAG  CAA  -158.77  30.0  1
 FB7  Var_09    CAM  CAN  NAG  CAA   157.91  30.0  1
 FB7  Var_10    OAL  CAK  CAJ  NAG   -54.48  30.0  1
 FB7  Var_11    OAL  CAM  CAN  NAG    55.16  30.0  1
 FB7  Var_12    CAN  CAM  OAL  CAK   -59.78  30.0  1
 FB7  Var_13    CAW  CAX  CAY  FAZ   -17.60  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
 FB7  plan-1  CAY  0.020
 FB7  plan-1  CAX  0.020
 FB7  plan-1  CAW  0.020
 FB7  plan-1  CAV  0.020
 FB7  plan-1  NBC  0.020
 FB7  plan-1  NAU  0.020
 FB7  plan-1  CAT  0.020
 FB7  plan-1  CAH  0.020
 FB7  plan-1  CAE  0.020
 FB7  plan-1  H1   0.020
 FB7  plan-1  H4   0.020
 FB7  plan-2  CAH  0.020
 FB7  plan-2  CAE  0.020
 FB7  plan-2  CAF  0.020
 FB7  plan-2  CAD  0.020
 FB7  plan-2  CAC  0.020
 FB7  plan-2  NAI  0.020
 FB7  plan-2  NAB  0.020
 FB7  plan-2  CAA  0.020
 FB7  plan-2  NAG  0.020
 FB7  plan-2  H5   0.020
 FB7  plan-2  H6   0.020
 FB7  plan-3  CAV  0.020
 FB7  plan-3  NBC  0.020
 FB7  plan-3  H2   0.020
 FB7  plan-3  H3   0.020

