# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:45:22 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1F)C2=NNC3=NCCN3C2
#
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
 L2K  L2K  3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine  ligand  27  17  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L2K
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
 L2K  C4   C  CR6   0   0.165  37.9593  -5.8186  -3.3711
 L2K  C5   C  CR56  0   0.684  35.7030  -4.7449  -4.4765
 L2K  C6   C  CH2   0  -0.336  35.0351  -2.8367  -5.2825
 L2K  N1   N  NR16  0  -0.547  35.8115  -6.0340  -4.0477
 L2K  C7   C  CH2   0  -0.302  36.5520  -2.7362  -5.0290
 L2K  C8   C  C     0  -0.317  38.0834  -4.4913  -4.0714
 L2K  N2   N  N     0  -0.501  34.6888  -4.2398  -5.0649
 L2K  C9   C  CR16  0  -0.448  38.9832  -7.5332  -1.8850
 L2K  C10  C  CR6   0   0.432  40.0806  -8.0709  -1.2598
 L2K  N3   N  N     0  -0.508  36.7684  -3.9243  -4.2207
 L2K  N    N  N     0  -0.217  36.8823  -6.5029  -3.3869
 L2K  C    C  CR6   0   0.391  41.3371  -7.5010  -1.4075
 L2K  C1   C  CR16  0  -0.388  41.4969  -6.3798  -2.1888
 L2K  C2   C  CR16  0  -0.321  40.3910  -5.8264  -2.8214
 L2K  C3   C  CR6   0   0.071  39.1248  -6.3912  -2.6811
 L2K  F1   F  F     0  -0.306  39.9519  -9.1581  -0.4926
 L2K  H1   H  HCH2  0   0.233  34.7657  -2.5120  -6.2881
 L2K  H2   H  HCH2  0   0.228  34.4838  -2.1991  -4.5836
 L2K  H3   H  HCH2  0   0.232  37.1307  -2.7943  -5.9598
 L2K  H4   H  HCH2  0   0.254  36.8454  -1.8287  -4.5020
 L2K  H5   H  H     0   0.259  38.5869  -4.6262  -5.0419
 L2K  H7   H  HCR6  0   0.288  38.0153  -7.9976  -1.7504
 L2K  H8   H  HCR6  0   0.297  42.4776  -5.9388  -2.3065
 L2K  H9   H  HCR6  0   0.275  40.5459  -4.9513  -3.4367
 L2K  H10  H  HNR6  0   0.415  34.9859  -6.6062  -3.9878
 L2K  H11  H  H     0   0.271  38.7014  -3.8072  -3.4869
 L2K  F    F  F     0  -0.302  42.3798  -8.0541  -0.7830

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
 L2K  C6   N2   single    1.462  0.020  1.462
 L2K  C6   C7   single    1.541  0.020  1.541
 L2K  N2   C5   double    1.277  0.020  1.277
 L2K  C7   N3   single    1.453  0.020  1.453
 L2K  C5   N3   single    1.369  0.020  1.369
 L2K  C5   N1   single    1.363  0.020  1.363
 L2K  N3   C8   single    1.440  0.020  1.440
 L2K  N1   N    single    1.343  0.020  1.343
 L2K  C8   C4   single    1.506  0.020  1.506
 L2K  N    C4   double    1.276  0.020  1.276
 L2K  C4   C3   single    1.471  0.020  1.471
 L2K  C2   C3   aromatic  1.393  0.020  1.393
 L2K  C2   C1   aromatic  1.389  0.020  1.389
 L2K  C3   C9   aromatic  1.399  0.020  1.399
 L2K  C1   C    aromatic  1.376  0.020  1.376
 L2K  C9   C10  aromatic  1.373  0.020  1.373
 L2K  C    C10  aromatic  1.388  0.020  1.388
 L2K  C    F    single    1.335  0.020  1.335
 L2K  C10  F1   single    1.337  0.020  1.337
 L2K  C6   H1   single    0.970  0.020  1.090
 L2K  C6   H2   single    0.970  0.020  1.090
 L2K  C7   H3   single    0.970  0.020  1.090
 L2K  C7   H4   single    0.970  0.020  1.090
 L2K  C8   H5   single    0.970  0.020  1.090
 L2K  C9   H7   single    0.930  0.020  1.080
 L2K  C1   H8   single    0.930  0.020  1.080
 L2K  C2   H9   single    0.930  0.020  1.080
 L2K  N1   H10  single    0.860  0.020  1.020
 L2K  C8   H11  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
 L2K  C3   C4   N    117.77  3.000
 L2K  C3   C4   C8   119.74  3.000
 L2K  N    C4   C8   122.44  3.000
 L2K  N3   C5   N2   117.86  3.000
 L2K  N3   C5   N1   116.50  3.000
 L2K  N2   C5   N1   125.62  3.000
 L2K  H2   C6   H1   106.90  3.000
 L2K  H2   C6   N2   110.16  3.000
 L2K  H1   C6   N2   111.39  3.000
 L2K  H2   C6   C7   110.64  3.000
 L2K  H1   C6   C7   112.05  3.000
 L2K  N2   C6   C7   105.74  3.000
 L2K  H10  N1   N    115.23  3.000
 L2K  H10  N1   C5   119.43  3.000
 L2K  N    N1   C5   123.27  3.000
 L2K  H4   C7   H3   108.19  3.000
 L2K  H4   C7   N3   111.82  3.000
 L2K  H3   C7   N3   110.49  3.000
 L2K  H4   C7   C6   113.51  3.000
 L2K  H3   C7   C6   112.09  3.000
 L2K  N3   C7   C6   100.65  3.000
 L2K  H11  C8   H5   106.84  3.000
 L2K  H11  C8   N3   109.01  3.000
 L2K  H5   C8   N3   111.98  3.000
 L2K  H11  C8   C4   110.49  3.000
 L2K  H5   C8   C4   109.84  3.000
 L2K  N3   C8   C4   108.67  3.000
 L2K  C6   N2   C5   105.08  3.000
 L2K  H7   C9   C3   120.77  3.000
 L2K  H7   C9   C10  119.37  3.000
 L2K  C3   C9   C10  119.86  3.000
 L2K  F1   C10  C    118.83  3.000
 L2K  F1   C10  C9   120.20  3.000
 L2K  C    C10  C9   120.97  3.000
 L2K  C8   N3   C7   121.05  3.000
 L2K  C8   N3   C5   119.61  3.000
 L2K  C7   N3   C5   105.68  3.000
 L2K  N1   N    C4   119.46  3.000
 L2K  F    C    C1   120.82  3.000
 L2K  F    C    C10  119.16  3.000
 L2K  C1   C    C10  120.02  3.000
 L2K  H8   C1   C2   120.65  3.000
 L2K  H8   C1   C    119.95  3.000
 L2K  C2   C1   C    119.39  3.000
 L2K  H9   C2   C3   121.04  3.000
 L2K  H9   C2   C1   117.88  3.000
 L2K  C3   C2   C1   121.07  3.000
 L2K  C2   C3   C9   118.69  3.000
 L2K  C9   C3   C4   120.30  3.000
 L2K  C2   C3   C4   121.00  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
 L2K  CONST_01  C1   C2   C3   C9      0.00   0.0  0
 L2K  CONST_02  C1   C    C10  C9      0.00   0.0  0
 L2K  CONST_03  C2   C3   C9   C10     0.00   0.0  0
 L2K  CONST_04  C2   C1   C    C10     0.00   0.0  0
 L2K  CONST_05  C3   C2   C1   C       0.00   0.0  0
 L2K  CONST_06  C3   C9   C10  C       0.00   0.0  0
 L2K  CONST_07  C1   C2   C3   C4    180.00   0.0  0
 L2K  CONST_08  C10  C9   C3   C4    180.00   0.0  0
 L2K  CONST_09  C7   C6   N2   C5      0.00   0.0  0
 L2K  CONST_11  N3   C5   N2   C6      0.00   0.0  0
 L2K  CONST_12  N1   C5   N2   C6    180.00   0.0  0
 L2K  CONST_14  C7   N3   C5   N1    180.00   0.0  0
 L2K  CONST_16  N2   C5   N3   C7      0.00   0.0  0
 L2K  CONST_19  N    N1   C5   N2    180.00   0.0  0
 L2K  CONST_20  N    N1   C5   N3      0.00   0.0  0
 L2K  CONST_21  F    C    C10  C9    180.00   0.0  0
 L2K  CONST_22  F1   C10  C    C1    180.00   0.0  0
 L2K  CONST_23  F    C    C1   C2    180.00   0.0  0
 L2K  CONST_24  F1   C10  C9   C3    180.00   0.0  0
 L2K  CONST_25  H9   C2   C3   C4      0.00   0.0  0
 L2K  CONST_26  H7   C9   C3   C4      0.00   0.0  0
 L2K  CONST_27  H8   C1   C    C10   180.00   0.0  0
 L2K  CONST_28  H10  N1   C5   N2      0.00   0.0  0
 L2K  Var_01    C7   N3   C8   C4   -171.12  30.0  1
 L2K  Var_02    C5   N1   N    C4    -14.13  30.0  1
 L2K  Var_03    C8   C4   N    N1     -0.04  30.0  1
 L2K  Var_04    C2   C3   C4   C8     -9.27  30.0  2
 L2K  Var_05    H1   C6   N2   C5    135.77  30.0  1
 L2K  Var_06    H3   C7   N3   C5    -98.01  30.0  1

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
 L2K  plan-1  C4   0.020
 L2K  plan-1  C9   0.020
 L2K  plan-1  C10  0.020
 L2K  plan-1  C    0.020
 L2K  plan-1  C1   0.020
 L2K  plan-1  C2   0.020
 L2K  plan-1  C3   0.020
 L2K  plan-1  F1   0.020
 L2K  plan-1  H7   0.020
 L2K  plan-1  H8   0.020
 L2K  plan-1  H9   0.020
 L2K  plan-1  F    0.020
 L2K  plan-2  C5   0.020
 L2K  plan-2  C6   0.020
 L2K  plan-2  N1   0.020
 L2K  plan-2  C7   0.020
 L2K  plan-2  C8   0.020
 L2K  plan-2  N2   0.020
 L2K  plan-2  N3   0.020
 L2K  plan-2  N    0.020
 L2K  plan-2  H10  0.020

