# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:25:16 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2
#
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
 DC3  DC3  (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine  ligand  45  26  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DC3
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
 DC3  FAG  F  F     0  -0.305   4.5329  -2.1613   1.2197
 DC3  CAE  C  CR6   0   0.506   4.9081  -0.9469   0.7893
 DC3  CAF  C  CR16  0  -0.552   6.2501  -0.7543   0.5124
 DC3  CAA  C  CR6   0   0.400   6.6530   0.4873   0.0722
 DC3  FAH  F  F     0  -0.301   7.9385   0.7157  -0.2038
 DC3  CAB  C  CR6   0   0.406   5.7304   1.5077  -0.0824
 DC3  FAI  F  F     0  -0.306   6.1460   2.7068  -0.5045
 DC3  CAC  C  CR16  0  -0.436   4.4013   1.2905   0.2037
 DC3  CAD  C  CR6   0  -0.060   3.9533   0.0486   0.6527
 DC3  CAJ  C  CH2   0  -0.516   2.4952  -0.1737   0.9261
 DC3  CAK  C  CH1   0  -0.093   1.6935  -0.4635  -0.3579
 DC3  NAM  N  NH2   0  -0.790   2.1355  -1.6277  -1.1040
 DC3  CAL  C  CH2   0  -0.438   0.2145  -0.5979  -0.0089
 DC3  CAN  C  CH2   0  -0.288  -0.6445  -0.8092  -1.2474
 DC3  NAO  N  NR5   0  -0.261  -2.0595  -0.8128  -0.9234
 DC3  CAP  C  CR15  0  -0.079  -2.8782   0.2397  -0.7829
 DC3  NAS  N  N     0  -0.095  -2.6874  -1.9396  -0.6425
 DC3  NAR  N  N     0  -0.327  -3.9022  -1.6512  -0.3302
 DC3  CAQ  C  CR5   0   0.154  -4.0797  -0.3116  -0.3992
 DC3  CAT  C  CR6   0   0.084  -5.3542   0.3390  -0.1029
 DC3  CAY  C  CR16  0  -0.349  -6.4746  -0.4227   0.2336
 DC3  CAX  C  CR6   0   0.120  -7.6977   0.1711   0.5231
 DC3  CAZ  C  CH3   0  -0.724  -8.8848  -0.6632   0.9080
 DC3  CAW  C  CR16  0  -0.309  -7.7946   1.5609   0.4679
 DC3  CAV  C  CR16  0  -0.222  -6.6894   2.3298   0.1342
 DC3  CAU  C  CR16  0  -0.355  -5.4734   1.7271  -0.1493
 DC3  H1   H  HCR6  0   0.313   6.9678  -1.5546   0.6366
 DC3  H2   H  HCR6  0   0.295   3.6969   2.1043   0.0823
 DC3  H3   H  HCH2  0   0.255   2.3517  -0.9953   1.6312
 DC3  H4   H  HCH2  0   0.258   2.0882   0.7202   1.4048
 DC3  H5   H  HCH1  0   0.242   1.8042   0.4011  -1.0223
 DC3  H6   H  HNH2  0   0.354   3.0677  -1.4844  -1.4712
 DC3  H7   H  HNH2  0   0.340   2.1850  -2.4380  -0.4972
 DC3  H9   H  HCH2  0   0.241   0.0698  -1.4325   0.6846
 DC3  H10  H  HCH2  0   0.249  -0.1122   0.3073   0.5085
 DC3  H11  H  HCH2  0   0.268  -0.4759  -0.0176  -1.9775
 DC3  H12  H  HCH2  0   0.279  -0.4157  -1.7574  -1.7261
 DC3  H13  H  HCR5  0   0.307  -2.5565   1.2507  -0.9662
 DC3  H14  H  HCR6  0   0.246  -6.3901  -1.5022   0.2691
 DC3  H15  H  HCH3  0   0.249  -9.0569  -0.6229   1.9854
 DC3  H16  H  HCH3  0   0.245  -9.7953  -0.3085   0.4249
 DC3  H17  H  HCH3  0   0.244  -8.7440  -1.7091   0.6382
 DC3  H18  H  HCR6  0   0.249  -8.7398   2.0434   0.6874
 DC3  H19  H  HCR6  0   0.256  -6.7749   3.4080   0.0938
 DC3  H20  H  HCR6  0   0.245  -4.6213   2.3444  -0.4052

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
 DC3  CAW  CAV  aromatic  1.387  0.020  1.387
 DC3  CAW  CAX  aromatic  1.394  0.020  1.394
 DC3  CAV  CAU  aromatic  1.386  0.020  1.386
 DC3  CAZ  CAX  single    1.501  0.020  1.501
 DC3  CAX  CAY  aromatic  1.390  0.020  1.390
 DC3  CAU  CAT  aromatic  1.394  0.020  1.394
 DC3  CAY  CAT  aromatic  1.396  0.020  1.396
 DC3  CAT  CAQ  single    1.461  0.020  1.461
 DC3  NAR  CAQ  aromatic  1.353  0.020  1.353
 DC3  NAR  NAS  aromatic  1.287  0.020  1.287
 DC3  CAQ  CAP  aromatic  1.377  0.020  1.377
 DC3  NAS  NAO  aromatic  1.320  0.020  1.320
 DC3  CAP  NAO  aromatic  1.341  0.020  1.341
 DC3  NAO  CAN  single    1.452  0.020  1.452
 DC3  CAN  CAL  single    1.522  0.020  1.522
 DC3  CAL  CAK  single    1.526  0.020  1.526
 DC3  CAK  CAJ  single    1.541  0.020  1.541
 DC3  CAK  NAM  single    1.452  0.020  1.452
 DC3  CAJ  CAD  single    1.500  0.020  1.500
 DC3  CAC  CAD  aromatic  1.395  0.020  1.395
 DC3  CAC  CAB  aromatic  1.377  0.020  1.377
 DC3  FAI  CAB  single    1.337  0.020  1.337
 DC3  CAD  CAE  aromatic  1.386  0.020  1.386
 DC3  CAB  CAA  aromatic  1.384  0.020  1.384
 DC3  CAE  FAG  single    1.342  0.020  1.342
 DC3  CAE  CAF  aromatic  1.384  0.020  1.384
 DC3  CAA  CAF  aromatic  1.377  0.020  1.377
 DC3  CAA  FAH  single    1.335  0.020  1.335
 DC3  CAF  H1   single    0.930  0.020  1.080
 DC3  CAC  H2   single    0.930  0.020  1.080
 DC3  CAJ  H3   single    0.970  0.020  1.090
 DC3  CAJ  H4   single    0.970  0.020  1.090
 DC3  CAK  H5   single    0.970  0.020  1.090
 DC3  NAM  H6   single    0.890  0.020  1.040
 DC3  NAM  H7   single    0.890  0.020  1.040
 DC3  CAL  H9   single    0.970  0.020  1.090
 DC3  CAL  H10  single    0.970  0.020  1.090
 DC3  CAN  H11  single    0.970  0.020  1.090
 DC3  CAN  H12  single    0.970  0.020  1.090
 DC3  CAP  H13  single    0.930  0.020  1.080
 DC3  CAY  H14  single    0.930  0.020  1.080
 DC3  CAZ  H15  single    0.970  0.020  1.090
 DC3  CAZ  H16  single    0.970  0.020  1.090
 DC3  CAZ  H17  single    0.970  0.020  1.090
 DC3  CAW  H18  single    0.930  0.020  1.080
 DC3  CAV  H19  single    0.930  0.020  1.080
 DC3  CAU  H20  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
 DC3  CAD  CAE  CAF  123.26  3.000
 DC3  CAF  CAE  FAG  117.47  3.000
 DC3  CAD  CAE  FAG  119.27  3.000
 DC3  H1   CAF  CAA  120.62  3.000
 DC3  H1   CAF  CAE  121.15  3.000
 DC3  CAA  CAF  CAE  118.23  3.000
 DC3  CAB  CAA  FAH  119.52  3.000
 DC3  FAH  CAA  CAF  120.14  3.000
 DC3  CAB  CAA  CAF  120.34  3.000
 DC3  CAC  CAB  FAI  120.46  3.000
 DC3  FAI  CAB  CAA  119.28  3.000
 DC3  CAC  CAB  CAA  120.25  3.000
 DC3  H2   CAC  CAD  119.75  3.000
 DC3  H2   CAC  CAB  119.08  3.000
 DC3  CAD  CAC  CAB  121.17  3.000
 DC3  CAJ  CAD  CAC  120.20  3.000
 DC3  CAC  CAD  CAE  116.74  3.000
 DC3  CAJ  CAD  CAE  123.04  3.000
 DC3  H4   CAJ  H3   106.47  3.000
 DC3  H4   CAJ  CAK  108.97  3.000
 DC3  H3   CAJ  CAK  109.15  3.000
 DC3  H4   CAJ  CAD  108.70  3.000
 DC3  H3   CAJ  CAD  110.91  3.000
 DC3  CAK  CAJ  CAD  112.44  3.000
 DC3  H5   CAK  CAL  107.82  3.000
 DC3  H5   CAK  NAM  106.88  3.000
 DC3  CAL  CAK  NAM  110.00  3.000
 DC3  H5   CAK  CAJ  107.71  3.000
 DC3  NAM  CAK  CAJ  114.87  3.000
 DC3  CAL  CAK  CAJ  109.29  3.000
 DC3  H7   NAM  H6   106.58  3.000
 DC3  H7   NAM  CAK  110.39  3.000
 DC3  H6   NAM  CAK  110.69  3.000
 DC3  H10  CAL  H9   106.98  3.000
 DC3  H10  CAL  CAN  109.36  3.000
 DC3  H9   CAL  CAN  109.58  3.000
 DC3  H10  CAL  CAK  108.98  3.000
 DC3  H9   CAL  CAK  109.89  3.000
 DC3  CAN  CAL  CAK  111.92  3.000
 DC3  H12  CAN  H11  107.82  3.000
 DC3  H12  CAN  NAO  107.54  3.000
 DC3  H11  CAN  NAO  107.59  3.000
 DC3  H12  CAN  CAL  111.15  3.000
 DC3  H11  CAN  CAL  110.91  3.000
 DC3  NAO  CAN  CAL  111.65  3.000
 DC3  NAS  NAO  CAP  110.94  3.000
 DC3  CAP  NAO  CAN  128.07  3.000
 DC3  NAS  NAO  CAN  120.88  3.000
 DC3  H13  CAP  CAQ  133.19  3.000
 DC3  H13  CAP  NAO  122.47  3.000
 DC3  CAQ  CAP  NAO  104.34  3.000
 DC3  NAR  NAS  NAO  108.02  3.000
 DC3  CAQ  NAR  NAS  109.47  3.000
 DC3  CAT  CAQ  NAR  123.01  3.000
 DC3  NAR  CAQ  CAP  107.23  3.000
 DC3  CAT  CAQ  CAP  129.76  3.000
 DC3  CAU  CAT  CAY  118.87  3.000
 DC3  CAY  CAT  CAQ  120.40  3.000
 DC3  CAU  CAT  CAQ  120.74  3.000
 DC3  H14  CAY  CAX  119.17  3.000
 DC3  H14  CAY  CAT  119.27  3.000
 DC3  CAX  CAY  CAT  121.55  3.000
 DC3  CAW  CAX  CAZ  120.61  3.000
 DC3  CAZ  CAX  CAY  120.78  3.000
 DC3  CAW  CAX  CAY  118.60  3.000
 DC3  H17  CAZ  H16  108.10  3.000
 DC3  H17  CAZ  H15  107.48  3.000
 DC3  H16  CAZ  H15  107.08  3.000
 DC3  H17  CAZ  CAX  111.59  3.000
 DC3  H16  CAZ  CAX  111.47  3.000
 DC3  H15  CAZ  CAX  110.92  3.000
 DC3  H18  CAW  CAV  119.79  3.000
 DC3  H18  CAW  CAX  119.76  3.000
 DC3  CAV  CAW  CAX  120.45  3.000
 DC3  H19  CAV  CAU  119.65  3.000
 DC3  H19  CAV  CAW  119.89  3.000
 DC3  CAU  CAV  CAW  120.47  3.000
 DC3  H20  CAU  CAV  119.39  3.000
 DC3  H20  CAU  CAT  120.54  3.000
 DC3  CAV  CAU  CAT  120.07  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
 DC3  CONST_01  CAB  CAC  CAD  CAE     0.00   0.0  0
 DC3  CONST_02  CAB  CAA  CAF  CAE     0.00   0.0  0
 DC3  CONST_03  CAC  CAD  CAE  CAF     0.00   0.0  0
 DC3  CONST_04  CAC  CAB  CAA  CAF     0.00   0.0  0
 DC3  CONST_05  CAD  CAC  CAB  CAA     0.00   0.0  0
 DC3  CONST_06  CAD  CAE  CAF  CAA     0.00   0.0  0
 DC3  CONST_07  CAQ  NAR  NAS  NAO     0.00   0.0  0
 DC3  CONST_08  CAT  CAQ  CAP  NAO   180.00   0.0  0
 DC3  CONST_09  NAR  CAQ  CAP  NAO     0.00   0.0  0
 DC3  CONST_10  CAU  CAT  CAQ  CAP     0.00   0.0  0
 DC3  CONST_11  CAY  CAT  CAQ  CAP   180.00   0.0  0
 DC3  CONST_12  NAS  NAR  CAQ  CAP     0.00   0.0  0
 DC3  CONST_13  NAR  NAS  NAO  CAP     0.00   0.0  0
 DC3  CONST_14  CAT  CAQ  NAR  NAS   180.00   0.0  0
 DC3  CONST_15  CAQ  CAP  NAO  NAS     0.00   0.0  0
 DC3  CONST_16  CAU  CAT  CAQ  NAR   180.00   0.0  0
 DC3  CONST_17  CAY  CAT  CAQ  NAR     0.00   0.0  0
 DC3  CONST_18  CAV  CAU  CAT  CAQ   180.00   0.0  0
 DC3  CONST_19  CAX  CAY  CAT  CAQ   180.00   0.0  0
 DC3  CONST_20  CAW  CAV  CAU  CAT     0.00   0.0  0
 DC3  CONST_21  CAW  CAX  CAY  CAT     0.00   0.0  0
 DC3  CONST_22  CAV  CAW  CAX  CAY     0.00   0.0  0
 DC3  CONST_23  CAV  CAU  CAT  CAY     0.00   0.0  0
 DC3  CONST_24  CAU  CAV  CAW  CAX     0.00   0.0  0
 DC3  CONST_25  CAU  CAT  CAY  CAX     0.00   0.0  0
 DC3  CONST_26  CAC  CAD  CAE  FAG   180.00   0.0  0
 DC3  CONST_27  CAA  CAF  CAE  FAG   180.00   0.0  0
 DC3  CONST_28  FAH  CAA  CAF  CAE   180.00   0.0  0
 DC3  CONST_29  CAJ  CAD  CAE  CAF   180.00   0.0  0
 DC3  CONST_30  FAI  CAB  CAA  CAF   180.00   0.0  0
 DC3  CONST_31  CAC  CAB  CAA  FAH   180.00   0.0  0
 DC3  CONST_32  CAJ  CAD  CAC  CAB   180.00   0.0  0
 DC3  CONST_33  CAD  CAC  CAB  FAI   180.00   0.0  0
 DC3  CONST_34  NAR  NAS  NAO  CAN   180.00   0.0  0
 DC3  CONST_35  CAQ  CAP  NAO  CAN   180.00   0.0  0
 DC3  CONST_36  CAZ  CAX  CAY  CAT   180.00   0.0  0
 DC3  CONST_37  CAV  CAW  CAX  CAZ   180.00   0.0  0
 DC3  CONST_38  H2   CAC  CAD  CAE   180.00   0.0  0
 DC3  CONST_39  H1   CAF  CAA  CAB   180.00   0.0  0
 DC3  CONST_40  H13  CAP  NAO  NAS   180.00   0.0  0
 DC3  CONST_41  H20  CAU  CAT  CAQ     0.00   0.0  0
 DC3  CONST_42  H14  CAY  CAT  CAQ     0.00   0.0  0
 DC3  CONST_43  H19  CAV  CAU  CAT   180.00   0.0  0
 DC3  CONST_44  H18  CAW  CAX  CAY   180.00   0.0  0
 DC3  Var_01    CAK  CAJ  CAD  CAE   -97.22  30.0  2
 DC3  Var_02    NAS  NAO  CAN  CAL   -91.76  30.0  2
 DC3  Var_03    H15  CAZ  CAX  CAY   102.76  30.0  2
 DC3  Var_04    NAO  CAN  CAL  CAK  -174.70  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DC3  chir_01  CAK  CAL  CAJ  NAM  negativ

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
 DC3  plan-1  CAN  0.020
 DC3  plan-1  NAO  0.020
 DC3  plan-1  CAP  0.020
 DC3  plan-1  NAS  0.020
 DC3  plan-1  NAR  0.020
 DC3  plan-1  CAQ  0.020
 DC3  plan-1  CAT  0.020
 DC3  plan-1  H13  0.020
 DC3  plan-2  FAG  0.020
 DC3  plan-2  CAE  0.020
 DC3  plan-2  CAF  0.020
 DC3  plan-2  CAA  0.020
 DC3  plan-2  FAH  0.020
 DC3  plan-2  CAB  0.020
 DC3  plan-2  FAI  0.020
 DC3  plan-2  CAC  0.020
 DC3  plan-2  CAD  0.020
 DC3  plan-2  CAJ  0.020
 DC3  plan-2  H1   0.020
 DC3  plan-2  H2   0.020
 DC3  plan-3  CAQ  0.020
 DC3  plan-3  CAT  0.020
 DC3  plan-3  CAY  0.020
 DC3  plan-3  CAX  0.020
 DC3  plan-3  CAZ  0.020
 DC3  plan-3  CAW  0.020
 DC3  plan-3  CAV  0.020
 DC3  plan-3  CAU  0.020
 DC3  plan-3  H14  0.020
 DC3  plan-3  H18  0.020
 DC3  plan-3  H19  0.020
 DC3  plan-3  H20  0.020

