# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 04:49:00 2021
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-~{N}-(4-chlorophenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2
#
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
 EA0  EA0  2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-~{N}-(4-chlorophenyl)ethanamide  ligand  39  22  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EA0
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
 EA0  CAI  C   CH3   0  -0.647  -1.6897  28.2506   -8.3700
 EA0  CAE  C   CT    0   0.205  -0.2610  28.4495   -8.8874
 EA0  CAJ  C   CH3   0  -0.677  -0.2749  29.3637  -10.1037
 EA0  NAD  N   N     0  -0.471   0.3313  27.1969   -9.2788
 EA0  CAC  C   C     0   0.493   0.8968  26.5109   -8.3491
 EA0  NAH  N   NH2   0  -0.821   1.3651  25.2613   -8.6099
 EA0  NAB  N   N     0  -0.526   1.0384  26.8808   -7.0277
 EA0  CAA  C   C     0   0.665   0.8634  28.1419   -6.7967
 EA0  NAG  N   NH2   0  -0.852   1.0217  28.6371   -5.5469
 EA0  NAF  N   NT    0  -0.246   0.6108  29.0225   -7.8217
 EA0  OAK  O   O2    0  -0.389   0.2594  30.2851   -7.3663
 EA0  CAL  C   CH2   0  -0.281   1.0437  31.3120   -7.9420
 EA0  CAM  C   C     0   0.490   2.5482  31.3310   -7.6950
 EA0  OAV  O   O     0  -0.465   3.2345  31.9825   -8.4622
 EA0  NAN  N   NH1   0  -0.749   3.0114  30.6877   -6.6045
 EA0  CAO  C   CR6   0   0.384   4.3263  30.6007   -6.1358
 EA0  CAP  C   CR16  0  -0.315   5.4121  31.2908   -6.6762
 EA0  CAQ  C   CR16  0  -0.200   6.6745  31.1439   -6.1189
 EA0  CAR  C   CR6   0  -0.057   6.8649  30.3145   -5.0279
 EA0  CL   CL  CL    0  -0.133   8.4466  30.1441   -4.3393
 EA0  CAS  C   CR16  0  -0.201   5.7973  29.6210   -4.4798
 EA0  CAT  C   CR16  0  -0.354   4.5401  29.7664   -5.0353
 EA0  H1   H   HCH3  0   0.235  -1.7214  27.5638   -7.5225
 EA0  H2   H   HCH3  0   0.233  -2.1444  29.1939   -8.0654
 EA0  H3   H   HCH3  0   0.240  -2.3033  27.8263   -9.1644
 EA0  H4   H   HCH3  0   0.233  -0.7780  30.3116   -9.9127
 EA0  H5   H   HCH3  0   0.238   0.7346  29.5547  -10.4692
 EA0  H6   H   HCH3  0   0.252  -0.8243  28.8582  -10.8972
 EA0  H7   H   HNH2  0   0.381   1.4634  25.0052   -9.5778
 EA0  H8   H   HNH2  0   0.385   2.0777  24.9012   -7.9981
 EA0  H9   H   HNH2  0   0.411   1.1518  27.9311   -4.8379
 EA0  H10  H   HNH2  0   0.418   0.4320  29.4030   -5.2559
 EA0  H11  H   HCH2  0   0.297   0.6349  32.2323   -7.5173
 EA0  H12  H   HCH2  0   0.264   0.9060  31.3667   -9.0217
 EA0  H13  H   HNH1  0   0.432   2.3457  30.1557   -6.0552
 EA0  H14  H   HCR6  0   0.291   5.2932  31.9461   -7.5222
 EA0  H15  H   HCR6  0   0.282   7.5074  31.6874   -6.5416
 EA0  H16  H   HCR6  0   0.284   5.9359  28.9710   -3.6269
 EA0  H17  H   HCR6  0   0.275   3.7115  29.2192   -4.6027

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
 EA0  CAJ  CAE  single    1.522  0.020  1.522
 EA0  NAD  CAE  single    1.440  0.020  1.440
 EA0  NAD  CAC  double    1.286  0.020  1.286
 EA0  NAH  CAC  single    1.360  0.020  1.360
 EA0  CAE  CAI  single    1.532  0.020  1.532
 EA0  CAE  NAF  single    1.491  0.020  1.491
 EA0  CAC  NAB  single    1.380  0.020  1.380
 EA0  NAF  CAA  single    1.375  0.020  1.375
 EA0  CAL  CAM  single    1.525  0.020  1.525
 EA0  CAL  OAK  single    1.415  0.020  1.415
 EA0  NAB  CAA  double    1.294  0.020  1.294
 EA0  OAV  CAM  double    1.218  0.020  1.218
 EA0  CAM  NAN  single    1.348  0.020  1.348
 EA0  CAA  NAG  single    1.354  0.020  1.354
 EA0  CAP  CAQ  aromatic  1.388  0.020  1.388
 EA0  CAP  CAO  aromatic  1.395  0.020  1.395
 EA0  NAN  CAO  single    1.399  0.020  1.399
 EA0  CAQ  CAR  aromatic  1.384  0.020  1.384
 EA0  CAO  CAT  aromatic  1.397  0.020  1.397
 EA0  CAR  CL   single    1.734  0.020  1.734
 EA0  CAR  CAS  aromatic  1.386  0.020  1.386
 EA0  CAT  CAS  aromatic  1.382  0.020  1.382
 EA0  OAK  NAF  single    1.387  0.020  1.387
 EA0  CAI  H1   single    0.970  0.020  1.090
 EA0  CAI  H2   single    0.970  0.020  1.090
 EA0  CAI  H3   single    0.970  0.020  1.090
 EA0  CAJ  H4   single    0.970  0.020  1.090
 EA0  CAJ  H5   single    0.970  0.020  1.090
 EA0  CAJ  H6   single    0.970  0.020  1.090
 EA0  NAH  H7   single    0.890  0.020  1.040
 EA0  NAH  H8   single    0.890  0.020  1.040
 EA0  NAG  H9   single    0.890  0.020  1.040
 EA0  NAG  H10  single    0.890  0.020  1.040
 EA0  CAL  H11  single    0.970  0.020  1.090
 EA0  CAL  H12  single    0.970  0.020  1.090
 EA0  NAN  H13  single    0.860  0.020  1.020
 EA0  CAP  H14  single    0.930  0.020  1.080
 EA0  CAQ  H15  single    0.930  0.020  1.080
 EA0  CAS  H16  single    0.930  0.020  1.080
 EA0  CAT  H17  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
 EA0  H3   CAI  H2   107.80  3.000
 EA0  H3   CAI  H1   107.74  3.000
 EA0  H2   CAI  H1   108.38  3.000
 EA0  H3   CAI  CAE  109.23  3.000
 EA0  H2   CAI  CAE  111.77  3.000
 EA0  H1   CAI  CAE  111.78  3.000
 EA0  NAF  CAE  NAD  106.74  3.000
 EA0  NAF  CAE  CAJ  110.22  3.000
 EA0  NAD  CAE  CAJ  108.01  3.000
 EA0  NAF  CAE  CAI  110.71  3.000
 EA0  NAD  CAE  CAI  111.25  3.000
 EA0  CAJ  CAE  CAI  109.84  3.000
 EA0  H6   CAJ  H5   107.69  3.000
 EA0  H6   CAJ  H4   107.36  3.000
 EA0  H5   CAJ  H4   109.50  3.000
 EA0  H6   CAJ  CAE  107.94  3.000
 EA0  H5   CAJ  CAE  111.39  3.000
 EA0  H4   CAJ  CAE  112.74  3.000
 EA0  CAC  NAD  CAE  116.63  3.000
 EA0  NAB  CAC  NAH  113.25  3.000
 EA0  NAB  CAC  NAD  126.47  3.000
 EA0  NAH  CAC  NAD  120.19  3.000
 EA0  H8   NAH  H7   115.14  3.000
 EA0  H8   NAH  CAC  117.15  3.000
 EA0  H7   NAH  CAC  116.88  3.000
 EA0  CAA  NAB  CAC  114.74  3.000
 EA0  NAF  CAA  NAG  118.40  3.000
 EA0  NAG  CAA  NAB  120.36  3.000
 EA0  NAF  CAA  NAB  121.07  3.000
 EA0  H10  NAG  H9   113.81  3.000
 EA0  H10  NAG  CAA  118.39  3.000
 EA0  H9   NAG  CAA  114.08  3.000
 EA0  OAK  NAF  CAA  112.63  3.000
 EA0  OAK  NAF  CAE  115.86  3.000
 EA0  CAA  NAF  CAE  113.21  3.000
 EA0  CAL  OAK  NAF  112.75  3.000
 EA0  H12  CAL  H11  107.18  3.000
 EA0  H12  CAL  CAM  106.53  3.000
 EA0  H11  CAL  CAM  107.19  3.000
 EA0  H12  CAL  OAK  111.69  3.000
 EA0  H11  CAL  OAK  104.23  3.000
 EA0  CAM  CAL  OAK  119.35  3.000
 EA0  NAN  CAM  OAV  124.82  3.000
 EA0  NAN  CAM  CAL  117.65  3.000
 EA0  OAV  CAM  CAL  117.42  3.000
 EA0  H13  NAN  CAO  113.77  3.000
 EA0  H13  NAN  CAM  117.58  3.000
 EA0  CAO  NAN  CAM  128.59  3.000
 EA0  CAT  CAO  CAP  118.77  3.000
 EA0  CAT  CAO  NAN  116.41  3.000
 EA0  CAP  CAO  NAN  124.82  3.000
 EA0  H14  CAP  CAQ  118.71  3.000
 EA0  H14  CAP  CAO  121.30  3.000
 EA0  CAQ  CAP  CAO  120.00  3.000
 EA0  H15  CAQ  CAR  120.26  3.000
 EA0  H15  CAQ  CAP  119.39  3.000
 EA0  CAR  CAQ  CAP  120.35  3.000
 EA0  CAS  CAR  CL   119.77  3.000
 EA0  CAS  CAR  CAQ  120.38  3.000
 EA0  CL   CAR  CAQ  119.85  3.000
 EA0  H16  CAS  CAT  119.79  3.000
 EA0  H16  CAS  CAR  120.93  3.000
 EA0  CAT  CAS  CAR  119.28  3.000
 EA0  H17  CAT  CAS  118.83  3.000
 EA0  H17  CAT  CAO  119.94  3.000
 EA0  CAS  CAT  CAO  121.23  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
 EA0  CONST_01  CAR  CAQ  CAP  CAO    0.00   0.0  0
 EA0  CONST_02  CAR  CAS  CAT  CAO    0.00   0.0  0
 EA0  CONST_03  CAS  CAR  CAQ  CAP    0.00   0.0  0
 EA0  CONST_04  CAS  CAT  CAO  CAP    0.00   0.0  0
 EA0  CONST_05  CAT  CAO  CAP  CAQ    0.00   0.0  0
 EA0  CONST_06  CAT  CAS  CAR  CAQ    0.00   0.0  0
 EA0  CONST_07  NAB  CAC  NAD  CAE    0.00   0.0  0
 EA0  CONST_10  NAF  CAA  NAB  CAC    0.00   0.0  0
 EA0  CONST_11  CAQ  CAP  CAO  NAN  180.00   0.0  0
 EA0  CONST_12  CAS  CAT  CAO  NAN  180.00   0.0  0
 EA0  CONST_13  CL   CAR  CAQ  CAP  180.00   0.0  0
 EA0  CONST_14  CAT  CAS  CAR  CL   180.00   0.0  0
 EA0  CONST_15  NAH  CAC  NAD  CAE  180.00   0.0  0
 EA0  CONST_17  NAG  CAA  NAB  CAC  180.00   0.0  0
 EA0  CONST_18  CAA  NAB  CAC  NAH  180.00   0.0  0
 EA0  CONST_19  OAK  NAF  CAA  NAB  180.00   0.0  0
 EA0  CONST_20  H15  CAQ  CAP  CAO  180.00   0.0  0
 EA0  CONST_21  H16  CAS  CAT  CAO  180.00   0.0  0
 EA0  CONST_22  H17  CAT  CAO  CAP  180.00   0.0  0
 EA0  CONST_23  H14  CAP  CAQ  CAR  180.00   0.0  0
 EA0  CONST_24  CAP  CAO  NAN  CAM    0.00   0.0  0
 EA0  CONST_25  CAT  CAO  NAN  CAM  180.00   0.0  0
 EA0  CONST_26  OAK  NAF  CAA  NAG    0.00   0.0  0
 EA0  CONST_27  H13  NAN  CAO  CAP  180.00   0.0  0
 EA0  CONST_30  H9   NAG  CAA  NAB    0.00   0.0  0
 EA0  CONST_32  CAO  NAN  CAM  CAL  180.00   0.0  0
 EA0  CONST_33  CAO  NAN  CAM  OAV    0.00   0.0  0
 EA0  Var_01    CAA  NAF  CAE  CAI   69.37  30.0  1
 EA0  Var_02    H4   CAJ  CAE  NAD  175.66  30.0  3
 EA0  Var_03    H1   CAI  CAE  NAD   57.98  30.0  3
 EA0  Var_04    CAM  CAL  OAK  NAF  -62.21  30.0  1
 EA0  Var_05    OAV  CAM  CAL  OAK  160.91  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
 EA0  plan-1  NAN  0.020
 EA0  plan-1  CAO  0.020
 EA0  plan-1  CAP  0.020
 EA0  plan-1  CAQ  0.020
 EA0  plan-1  CAR  0.020
 EA0  plan-1  CL   0.020
 EA0  plan-1  CAS  0.020
 EA0  plan-1  CAT  0.020
 EA0  plan-1  H14  0.020
 EA0  plan-1  H15  0.020
 EA0  plan-1  H16  0.020
 EA0  plan-1  H17  0.020
 EA0  plan-2  CAL  0.020
 EA0  plan-2  CAM  0.020
 EA0  plan-2  OAV  0.020
 EA0  plan-2  NAN  0.020
 EA0  plan-2  CAO  0.020
 EA0  plan-2  H13  0.020
 EA0  plan-3  CAE  0.020
 EA0  plan-3  NAD  0.020
 EA0  plan-3  CAC  0.020
 EA0  plan-3  NAH  0.020
 EA0  plan-3  NAB  0.020
 EA0  plan-3  CAA  0.020
 EA0  plan-3  NAG  0.020
 EA0  plan-3  NAF  0.020
 EA0  plan-3  OAK  0.020
 EA0  plan-3  H7   0.020
 EA0  plan-3  H8   0.020
 EA0  plan-3  H9   0.020
 EA0  plan-3  H10  0.020

