# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:49:47 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
#
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
 GJQ  GJQ  (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine  ligand  37  25  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GJQ
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
 GJQ  CAA  C   CR16   0  -0.199  -1.1998   0.4404  -0.2264
 GJQ  CAB  C   CR6    0   0.003  -2.1529   1.3309   0.2406
 GJQ  CL1  CL  CL     0  -0.086  -2.1139   2.9638  -0.2986
 GJQ  CAD  C   CR6    0   0.001  -3.1224   0.9039   1.1426
 GJQ  CL2  CL  CL     0  -0.084  -4.3102   1.9977   1.7324
 GJQ  CAF  C   CR16   0  -0.219  -3.1352  -0.4150   1.5720
 GJQ  CAG  C   CR16   0  -0.251  -2.1880  -1.3075   1.1012
 GJQ  CAH  C   CR6    0   0.229  -1.2215  -0.8823   0.1988
 GJQ  NAI  N   NT     0  -0.571  -0.2318  -1.7889  -0.2464
 GJQ  CAJ  C   C      0   0.689  -0.2535  -2.3546  -1.4753
 GJQ  NAK  N   NH2    0  -0.830  -1.2495  -2.0349  -2.3095
 GJQ  NAL  N   N      0  -0.561   0.6567  -3.2025  -1.8807
 GJQ  CAM  C   C      0   0.488   1.5916  -3.5607  -0.9485
 GJQ  NAN  N   NH2    0  -0.822   2.4321  -4.5411  -1.3797
 GJQ  NAO  N   N      0  -0.475   1.7590  -3.0706   0.2348
 GJQ  CAP  C   CH1    0  -0.080   0.9695  -1.9496   0.6000
 GJQ  CAQ  C   CR6    0   0.173   1.7648  -0.6529   0.5660
 GJQ  CAR  C   CR16   0  -0.300   2.4744  -0.2892  -0.5763
 GJQ  CAS  C   CR16   0  -0.254   3.1591   0.9092  -0.6300
 GJQ  CAT  C   CR6    0   0.242   3.1348   1.7458   0.4798
 GJQ  NAU  N   N      1   0.330   3.8516   3.0100   0.4281
 GJQ  OAW  O   O     -1  -0.379   3.7748   3.7483   1.3820
 GJQ  OAV  O   O      0  -0.379   4.4819   3.2650  -0.5712
 GJQ  CAX  C   CR16   0  -0.251   2.4450   1.4046   1.6317
 GJQ  CAY  C   CR16   0  -0.295   1.7621   0.1991   1.6625
 GJQ  H1   H   HCR6   0   0.297  -0.4415   0.7784  -0.9201
 GJQ  H2   H   HCR6   0   0.298  -3.8916  -0.7439   2.2708
 GJQ  H3   H   HCR6   0   0.287  -2.2028  -2.3369   1.4333
 GJQ  H5   H   HNH2   0   0.418  -2.0448  -1.4895  -2.0271
 GJQ  H6   H   HNH2   0   0.409  -1.3367  -2.5704  -3.1559
 GJQ  H8   H   HNH2   0   0.381   2.0857  -5.1479  -2.1035
 GJQ  H9   H   HNH2   0   0.379   2.9973  -4.9917  -0.6798
 GJQ  H11  H   HCH1   0   0.267   0.6039  -2.0826   1.6250
 GJQ  H12  H   HCR6   0   0.276   2.4934  -0.9385  -1.4423
 GJQ  H13  H   HCR6   0   0.297   3.7012   1.1819  -1.5236
 GJQ  H14  H   HCR6   0   0.298   2.4302   2.0557   2.4934
 GJQ  H15  H   HCR6   0   0.273   1.2178  -0.0758   2.5574

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
 GJQ  OAW  NAU  single    1.209  0.020  1.209
 GJQ  CAS  CAR  aromatic  1.381  0.020  1.381
 GJQ  CAS  CAT  aromatic  1.390  0.020  1.390
 GJQ  NAU  CAT  single    1.454  0.020  1.454
 GJQ  NAU  OAV  double    1.209  0.020  1.209
 GJQ  CAR  CAQ  aromatic  1.393  0.020  1.393
 GJQ  CAT  CAX  aromatic  1.385  0.020  1.385
 GJQ  CAQ  CAP  single    1.522  0.020  1.522
 GJQ  CAQ  CAY  aromatic  1.389  0.020  1.389
 GJQ  NAO  CAP  single    1.419  0.020  1.419
 GJQ  NAO  CAM  double    1.292  0.020  1.292
 GJQ  CAX  CAY  aromatic  1.386  0.020  1.386
 GJQ  CL1  CAB  single    1.720  0.020  1.720
 GJQ  CAP  NAI  single    1.478  0.020  1.478
 GJQ  NAN  CAM  single    1.361  0.020  1.361
 GJQ  CAM  NAL  single    1.368  0.020  1.368
 GJQ  CAA  CAB  aromatic  1.385  0.020  1.385
 GJQ  CAA  CAH  aromatic  1.390  0.020  1.390
 GJQ  CAB  CAD  aromatic  1.391  0.020  1.391
 GJQ  NAI  CAH  single    1.414  0.020  1.414
 GJQ  NAI  CAJ  single    1.353  0.020  1.353
 GJQ  CAH  CAG  aromatic  1.389  0.020  1.389
 GJQ  NAL  CAJ  double    1.308  0.020  1.308
 GJQ  CAJ  NAK  single    1.338  0.020  1.338
 GJQ  CAD  CL2  single    1.719  0.020  1.719
 GJQ  CAD  CAF  aromatic  1.387  0.020  1.387
 GJQ  CAG  CAF  aromatic  1.384  0.020  1.384
 GJQ  CAA  H1   single    0.930  0.020  1.080
 GJQ  CAF  H2   single    0.930  0.020  1.080
 GJQ  CAG  H3   single    0.930  0.020  1.080
 GJQ  NAK  H5   single    0.860  0.020  1.020
 GJQ  NAK  H6   single    0.860  0.020  1.020
 GJQ  NAN  H8   single    0.890  0.020  1.040
 GJQ  NAN  H9   single    0.890  0.020  1.040
 GJQ  CAP  H11  single    0.970  0.020  1.090
 GJQ  CAR  H12  single    0.930  0.020  1.080
 GJQ  CAS  H13  single    0.930  0.020  1.080
 GJQ  CAX  H14  single    0.930  0.020  1.080
 GJQ  CAY  H15  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
 GJQ  H1   CAA  CAH  120.30  3.000
 GJQ  H1   CAA  CAB  119.83  3.000
 GJQ  CAH  CAA  CAB  119.87  3.000
 GJQ  CAD  CAB  CL1  120.69  3.000
 GJQ  CAD  CAB  CAA  120.04  3.000
 GJQ  CL1  CAB  CAA  119.27  3.000
 GJQ  CAF  CAD  CL2  119.50  3.000
 GJQ  CAF  CAD  CAB  119.93  3.000
 GJQ  CL2  CAD  CAB  120.57  3.000
 GJQ  H2   CAF  CAG  120.17  3.000
 GJQ  H2   CAF  CAD  119.72  3.000
 GJQ  CAG  CAF  CAD  120.10  3.000
 GJQ  H3   CAG  CAH  120.02  3.000
 GJQ  H3   CAG  CAF  119.99  3.000
 GJQ  CAH  CAG  CAF  119.99  3.000
 GJQ  NAI  CAH  CAG  119.69  3.000
 GJQ  CAG  CAH  CAA  120.07  3.000
 GJQ  NAI  CAH  CAA  120.20  3.000
 GJQ  CAP  NAI  CAJ  119.18  3.000
 GJQ  CAJ  NAI  CAH  122.88  3.000
 GJQ  CAP  NAI  CAH  117.27  3.000
 GJQ  NAL  CAJ  NAK  118.66  3.000
 GJQ  NAK  CAJ  NAI  118.57  3.000
 GJQ  NAL  CAJ  NAI  122.77  3.000
 GJQ  H6   NAK  H5   117.20  3.000
 GJQ  H6   NAK  CAJ  117.52  3.000
 GJQ  H5   NAK  CAJ  122.94  3.000
 GJQ  CAM  NAL  CAJ  115.72  3.000
 GJQ  NAO  CAM  NAN  118.90  3.000
 GJQ  NAN  CAM  NAL  113.25  3.000
 GJQ  NAO  CAM  NAL  127.84  3.000
 GJQ  H9   NAN  H8   115.07  3.000
 GJQ  H9   NAN  CAM  116.68  3.000
 GJQ  H8   NAN  CAM  116.72  3.000
 GJQ  CAP  NAO  CAM  117.60  3.000
 GJQ  H11  CAP  CAQ  107.37  3.000
 GJQ  H11  CAP  NAO  109.29  3.000
 GJQ  CAQ  CAP  NAO  112.13  3.000
 GJQ  H11  CAP  NAI  106.11  3.000
 GJQ  NAO  CAP  NAI  113.00  3.000
 GJQ  CAQ  CAP  NAI  108.62  3.000
 GJQ  CAY  CAQ  CAR  119.23  3.000
 GJQ  CAY  CAQ  CAP  120.28  3.000
 GJQ  CAR  CAQ  CAP  120.47  3.000
 GJQ  H12  CAR  CAS  118.72  3.000
 GJQ  H12  CAR  CAQ  120.55  3.000
 GJQ  CAS  CAR  CAQ  120.72  3.000
 GJQ  H13  CAS  CAT  121.15  3.000
 GJQ  H13  CAS  CAR  120.00  3.000
 GJQ  CAT  CAS  CAR  118.85  3.000
 GJQ  CAX  CAT  NAU  119.28  3.000
 GJQ  CAX  CAT  CAS  121.62  3.000
 GJQ  NAU  CAT  CAS  119.10  3.000
 GJQ  OAV  NAU  OAW  123.83  3.000
 GJQ  OAV  NAU  CAT  118.02  3.000
 GJQ  OAW  NAU  CAT  118.15  3.000
 GJQ  H14  CAX  CAY  119.99  3.000
 GJQ  H14  CAX  CAT  121.45  3.000
 GJQ  CAY  CAX  CAT  118.56  3.000
 GJQ  H15  CAY  CAX  119.13  3.000
 GJQ  H15  CAY  CAQ  119.85  3.000
 GJQ  CAX  CAY  CAQ  121.01  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
 GJQ  CONST_01  CAF  CAD  CAB  CAA    0.00   0.0  0
 GJQ  CONST_02  CAF  CAG  CAH  CAA    0.00   0.0  0
 GJQ  CONST_03  CAG  CAH  CAA  CAB    0.00   0.0  0
 GJQ  CONST_04  CAG  CAF  CAD  CAB    0.00   0.0  0
 GJQ  CONST_05  CAH  CAA  CAB  CAD    0.00   0.0  0
 GJQ  CONST_06  CAH  CAG  CAF  CAD    0.00   0.0  0
 GJQ  CONST_07  CAT  CAS  CAR  CAQ    0.00   0.0  0
 GJQ  CONST_08  CAT  CAX  CAY  CAQ    0.00   0.0  0
 GJQ  CONST_09  CAX  CAT  CAS  CAR    0.00   0.0  0
 GJQ  CONST_10  CAX  CAY  CAQ  CAR    0.00   0.0  0
 GJQ  CONST_11  CAY  CAQ  CAR  CAS    0.00   0.0  0
 GJQ  CONST_12  CAY  CAX  CAT  CAS    0.00   0.0  0
 GJQ  CONST_13  NAI  CAH  CAA  CAB  180.00   0.0  0
 GJQ  CONST_14  NAI  CAH  CAG  CAF  180.00   0.0  0
 GJQ  CONST_15  CAS  CAR  CAQ  CAP  180.00   0.0  0
 GJQ  CONST_16  CAX  CAY  CAQ  CAP  180.00   0.0  0
 GJQ  CONST_17  NAL  CAJ  NAI  CAH  180.00   0.0  0
 GJQ  CONST_18  CAM  NAL  CAJ  NAI    0.00   0.0  0
 GJQ  CONST_19  NAO  CAM  NAL  CAJ    0.00   0.0  0
 GJQ  CONST_20  CAP  NAO  CAM  NAL    0.00   0.0  0
 GJQ  CONST_21  CAP  NAI  CAJ  NAL    0.00   0.0  0
 GJQ  CONST_22  CL2  CAD  CAB  CAA  180.00   0.0  0
 GJQ  CONST_23  CAH  CAA  CAB  CL1  180.00   0.0  0
 GJQ  CONST_24  CAF  CAD  CAB  CL1  180.00   0.0  0
 GJQ  CONST_25  CAG  CAF  CAD  CL2  180.00   0.0  0
 GJQ  CONST_26  NAU  CAT  CAS  CAR  180.00   0.0  0
 GJQ  CONST_27  CAY  CAX  CAT  NAU  180.00   0.0  0
 GJQ  CONST_28  NAK  CAJ  NAI  CAH    0.00   0.0  0
 GJQ  CONST_29  NAN  CAM  NAL  CAJ  180.00   0.0  0
 GJQ  CONST_30  CAP  NAI  CAJ  NAK  180.00   0.0  0
 GJQ  CONST_31  CAM  NAL  CAJ  NAK  180.00   0.0  0
 GJQ  CONST_32  CAP  NAO  CAM  NAN  180.00   0.0  0
 GJQ  CONST_33  H3   CAG  CAH  CAA  180.00   0.0  0
 GJQ  CONST_34  H2   CAF  CAD  CAB  180.00   0.0  0
 GJQ  CONST_35  H1   CAA  CAB  CAD  180.00   0.0  0
 GJQ  CONST_36  H12  CAR  CAQ  CAP    0.00   0.0  0
 GJQ  CONST_37  H15  CAY  CAQ  CAP    0.00   0.0  0
 GJQ  CONST_38  H13  CAS  CAR  CAQ  180.00   0.0  0
 GJQ  CONST_39  H14  CAX  CAY  CAQ  180.00   0.0  0
 GJQ  CONST_40  OAW  NAU  CAT  CAS  180.00   0.0  0
 GJQ  CONST_41  OAV  NAU  CAT  CAS    0.00   0.0  0
 GJQ  CONST_42  CAX  CAT  NAU  OAW    0.00   0.0  0
 GJQ  CONST_43  CAX  CAT  NAU  OAV  180.00   0.0  0
 GJQ  CONST_44  H5   NAK  CAJ  NAI    0.00   0.0  0
 GJQ  CONST_45  H6   NAK  CAJ  NAI  180.00   0.0  0
 GJQ  CONST_47  H9   NAN  CAM  NAL  180.00   0.0  0
 GJQ  Var_01    CAP  NAI  CAH  CAA   92.65  30.0  2

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
 GJQ  chir_01  CAP  CAQ  NAO  NAI  positiv

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
 GJQ  plan-1  CAA  0.020
 GJQ  plan-1  CAB  0.020
 GJQ  plan-1  CL1  0.020
 GJQ  plan-1  CAD  0.020
 GJQ  plan-1  CL2  0.020
 GJQ  plan-1  CAF  0.020
 GJQ  plan-1  CAG  0.020
 GJQ  plan-1  CAH  0.020
 GJQ  plan-1  NAI  0.020
 GJQ  plan-1  H1   0.020
 GJQ  plan-1  H2   0.020
 GJQ  plan-1  H3   0.020
 GJQ  plan-2  CAP  0.020
 GJQ  plan-2  CAQ  0.020
 GJQ  plan-2  CAR  0.020
 GJQ  plan-2  CAS  0.020
 GJQ  plan-2  CAT  0.020
 GJQ  plan-2  NAU  0.020
 GJQ  plan-2  CAX  0.020
 GJQ  plan-2  CAY  0.020
 GJQ  plan-2  H12  0.020
 GJQ  plan-2  H13  0.020
 GJQ  plan-2  H14  0.020
 GJQ  plan-2  H15  0.020
 GJQ  plan-3  CAT  0.020
 GJQ  plan-3  NAU  0.020
 GJQ  plan-3  OAW  0.020
 GJQ  plan-3  OAV  0.020
 GJQ  plan-4  CAH  0.020
 GJQ  plan-4  NAI  0.020
 GJQ  plan-4  CAJ  0.020
 GJQ  plan-4  NAK  0.020
 GJQ  plan-4  NAL  0.020
 GJQ  plan-4  CAM  0.020
 GJQ  plan-4  NAN  0.020
 GJQ  plan-4  NAO  0.020
 GJQ  plan-4  CAP  0.020
 GJQ  plan-4  H5   0.020
 GJQ  plan-4  H6   0.020
 GJQ  plan-4  H8   0.020
 GJQ  plan-4  H9   0.020

