# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 15:56:44 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2,2,2-trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophen-2-yl}ethane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)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
 TFG  TFG  2,2,2-trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophen-2-yl}ethane-1,1-diol  ligand  45  29  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TFG
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
 TFG  C14   C  CR16  0  -0.310  17.4571  74.3560  43.4190
 TFG  C15   C  CR16  0  -0.238  17.2365  74.5564  44.7730
 TFG  C16   C  CR16  0  -0.264  17.4158  75.8150  45.3330
 TFG  C17   C  CR16  0  -0.240  17.8049  76.8739  44.5238
 TFG  C18   C  CR16  0  -0.302  18.0120  76.6792  43.1660
 TFG  C13   C  CR6   0   0.053  17.8476  75.4149  42.5945
 TFG  C19   C  CR5   0   0.281  18.0297  75.1755  41.1658
 TFG  C12   C  CR15  0  -0.261  17.3022  74.3991  40.3011
 TFG  N3    N  N     0  -0.462  17.8180  74.4617  39.0425
 TFG  C11   C  CR5   0   0.455  18.8501  75.2606  39.1314
 TFG  C10   C  CH2   0  -0.384  19.7620  75.6217  37.9998
 TFG  N2    N  NR5   0  -0.501  19.0257  75.7228  40.3877
 TFG  C9    C  CH2   0  -0.289  20.1442  76.5576  40.7899
 TFG  C8    C  CH2   0  -0.363  21.2428  76.4087  39.7560
 TFG  N1    N  NT    0  -0.477  20.7127  76.6314  38.4235
 TFG  C7    C  C     0   0.564  20.9111  77.8240  37.8149
 TFG  O1    O  O     0  -0.475  21.4294  78.7767  38.3807
 TFG  C4    C  CR5   0  -0.325  20.5266  77.9615  36.3943
 TFG  S1    S  S2    0   0.319  20.1427  79.5439  35.8497
 TFG  C3    C  CR15  0  -0.183  20.5322  77.0624  35.3627
 TFG  C2    C  CR15  0  -0.188  20.2048  77.6574  34.1229
 TFG  C1    C  CR5   0  -0.252  19.9602  78.9953  34.2408
 TFG  C5    C  CT    0   0.280  19.5747  79.9502  33.1447
 TFG  C6    C  CT    0   0.988  20.8460  80.4054  32.3918
 TFG  F1    F  F     0  -0.297  21.7182  80.9638  33.2306
 TFG  F2    F  F     0  -0.296  21.4543  79.3848  31.7900
 TFG  F3    F  F     0  -0.307  20.5514  81.3124  31.4540
 TFG  O3    O  OH1   0  -0.654  18.9840  81.0386  33.7641
 TFG  O2    O  OH1   0  -0.645  18.7951  79.3541  32.1740
 TFG  H14   H  HCR6  0   0.253  17.3378  73.3656  42.9975
 TFG  H15   H  HCR6  0   0.259  16.9362  73.7226  45.3943
 TFG  H16   H  HCR6  0   0.259  17.2536  75.9693  46.3917
 TFG  H17   H  HCR6  0   0.260  17.9385  77.8612  44.9468
 TFG  H18   H  HCR6  0   0.255  18.2789  77.5286  42.5504
 TFG  H12   H  HCR5  0   0.258  16.4198  73.8202  40.5294
 TFG  H101  H  HCH2  0   0.285  20.2802  74.7244  37.6470
 TFG  H102  H  HCH2  0   0.299  19.1552  75.9921  37.1769
 TFG  H9C1  H  HCH2  0   0.271  19.8305  77.5999  40.8616
 TFG  H9C2  H  HCH2  0   0.281  20.5017  76.2399  41.7689
 TFG  H8C1  H  HCH2  0   0.292  22.0455  77.1092  39.9653
 TFG  H8C2  H  HCH2  0   0.281  21.6598  75.3991  39.7938
 TFG  H3    H  HCR5  0   0.290  20.7796  76.0161  35.4709
 TFG  H2    H  HCR5  0   0.282  20.1562  77.1106  33.1923
 TFG  HA    H  HOH1  0   0.473  18.6891  81.6880  33.1118
 TFG  HB    H  HOH1  0   0.475  18.0232  78.9444  32.5861

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
 TFG  C14  C15   aromatic  1.386  0.020  1.386
 TFG  C14  C13   aromatic  1.398  0.020  1.398
 TFG  C15  C16   aromatic  1.389  0.020  1.389
 TFG  C16  C17   aromatic  1.388  0.020  1.388
 TFG  C17  C18   aromatic  1.387  0.020  1.387
 TFG  C18  C13   aromatic  1.397  0.020  1.397
 TFG  C13  C19   single    1.460  0.020  1.460
 TFG  C19  C12   aromatic  1.371  0.020  1.371
 TFG  C19  N2    aromatic  1.377  0.020  1.377
 TFG  C12  N3    aromatic  1.362  0.020  1.362
 TFG  N3   C11   aromatic  1.308  0.020  1.308
 TFG  C11  C10   single    1.497  0.020  1.497
 TFG  C11  N2    aromatic  1.350  0.020  1.350
 TFG  C10  N1    single    1.450  0.020  1.450
 TFG  N2   C9    single    1.453  0.020  1.453
 TFG  C9   C8    single    1.516  0.020  1.516
 TFG  C8   N1    single    1.451  0.020  1.451
 TFG  N1   C7    single    1.354  0.020  1.354
 TFG  C7   O1    double    1.223  0.020  1.223
 TFG  C7   C4    single    1.478  0.020  1.478
 TFG  C4   S1    aromatic  1.717  0.020  1.717
 TFG  C4   C3    aromatic  1.368  0.020  1.368
 TFG  S1   C1    aromatic  1.710  0.020  1.710
 TFG  C3   C2    aromatic  1.414  0.020  1.414
 TFG  C2   C1    aromatic  1.365  0.020  1.365
 TFG  C1   C5    single    1.504  0.020  1.504
 TFG  C5   C6    single    1.546  0.020  1.546
 TFG  C5   O3    single    1.385  0.020  1.385
 TFG  C5   O2    single    1.380  0.020  1.380
 TFG  C6   F1    single    1.333  0.020  1.333
 TFG  C6   F2    single    1.332  0.020  1.332
 TFG  C6   F3    single    1.337  0.020  1.337
 TFG  C14  H14   single    0.930  0.020  1.080
 TFG  C15  H15   single    0.930  0.020  1.080
 TFG  C16  H16   single    0.930  0.020  1.080
 TFG  C17  H17   single    0.930  0.020  1.080
 TFG  C18  H18   single    0.930  0.020  1.080
 TFG  C12  H12   single    0.930  0.020  1.080
 TFG  C10  H101  single    0.970  0.020  1.090
 TFG  C10  H102  single    0.970  0.020  1.090
 TFG  C9   H9C1  single    0.970  0.020  1.090
 TFG  C9   H9C2  single    0.970  0.020  1.090
 TFG  C8   H8C1  single    0.970  0.020  1.090
 TFG  C8   H8C2  single    0.970  0.020  1.090
 TFG  C3   H3    single    0.930  0.020  1.080
 TFG  C2   H2    single    0.930  0.020  1.080
 TFG  O3   HA    single    0.850  0.020  0.980
 TFG  O2   HB    single    0.850  0.020  0.980

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
 TFG  H14   C14  C13   119.61  3.000
 TFG  H14   C14  C15   119.65  3.000
 TFG  C13   C14  C15   120.74  3.000
 TFG  H15   C15  C16   120.16  3.000
 TFG  H15   C15  C14   119.56  3.000
 TFG  C16   C15  C14   120.28  3.000
 TFG  H16   C16  C17   120.23  3.000
 TFG  H16   C16  C15   120.28  3.000
 TFG  C17   C16  C15   119.49  3.000
 TFG  H17   C17  C18   119.48  3.000
 TFG  H17   C17  C16   120.17  3.000
 TFG  C18   C17  C16   120.35  3.000
 TFG  H18   C18  C13   120.43  3.000
 TFG  H18   C18  C17   118.90  3.000
 TFG  C13   C18  C17   120.65  3.000
 TFG  C19   C13  C18   122.27  3.000
 TFG  C19   C13  C14   119.20  3.000
 TFG  C18   C13  C14   118.50  3.000
 TFG  N2    C19  C12   104.62  3.000
 TFG  N2    C19  C13   125.30  3.000
 TFG  C12   C19  C13   130.08  3.000
 TFG  H12   C12  N3    121.97  3.000
 TFG  H12   C12  C19   127.15  3.000
 TFG  N3    C12  C19   110.85  3.000
 TFG  C11   N3   C12   105.31  3.000
 TFG  N2    C11  C10   122.78  3.000
 TFG  N2    C11  N3    112.02  3.000
 TFG  C10   C11  N3    125.19  3.000
 TFG  H102  C10  H101  107.42  3.000
 TFG  H102  C10  N1    110.48  3.000
 TFG  H101  C10  N1    110.77  3.000
 TFG  H102  C10  C11   108.31  3.000
 TFG  H101  C10  C11   109.52  3.000
 TFG  N1    C10  C11   110.26  3.000
 TFG  C9    N2   C11   123.68  3.000
 TFG  C9    N2   C19   128.96  3.000
 TFG  C11   N2   C19   107.20  3.000
 TFG  H9C2  C9   H9C1  108.29  3.000
 TFG  H9C2  C9   C8    110.27  3.000
 TFG  H9C1  C9   C8    110.31  3.000
 TFG  H9C2  C9   N2    109.51  3.000
 TFG  H9C1  C9   N2    110.24  3.000
 TFG  C8    C9   N2    108.22  3.000
 TFG  H8C2  C8   H8C1  107.89  3.000
 TFG  H8C2  C8   N1    108.23  3.000
 TFG  H8C1  C8   N1    110.37  3.000
 TFG  H8C2  C8   C9    110.10  3.000
 TFG  H8C1  C8   C9    109.93  3.000
 TFG  N1    C8   C9    110.27  3.000
 TFG  C7    N1   C8    119.64  3.000
 TFG  C7    N1   C10   125.32  3.000
 TFG  C8    N1   C10   113.64  3.000
 TFG  C4    C7   O1    118.84  3.000
 TFG  C4    C7   N1    118.42  3.000
 TFG  O1    C7   N1    122.71  3.000
 TFG  C3    C4   S1    111.55  3.000
 TFG  C3    C4   C7    131.48  3.000
 TFG  S1    C4   C7    116.66  3.000
 TFG  C1    S1   C4     91.52  3.000
 TFG  H3    C3   C2    123.26  3.000
 TFG  H3    C3   C4    124.17  3.000
 TFG  C2    C3   C4    112.56  3.000
 TFG  H2    C2   C1    124.21  3.000
 TFG  H2    C2   C3    123.56  3.000
 TFG  C1    C2   C3    112.22  3.000
 TFG  C5    C1   C2    127.25  3.000
 TFG  C5    C1   S1    120.63  3.000
 TFG  C2    C1   S1    112.12  3.000
 TFG  O2    C5   O3    114.40  3.000
 TFG  O2    C5   C6    104.43  3.000
 TFG  O3    C5   C6    109.71  3.000
 TFG  O2    C5   C1    112.52  3.000
 TFG  O3    C5   C1    106.40  3.000
 TFG  C6    C5   C1    109.33  3.000
 TFG  F3    C6   F2    107.66  3.000
 TFG  F3    C6   F1    107.54  3.000
 TFG  F2    C6   F1    107.85  3.000
 TFG  F3    C6   C5    111.10  3.000
 TFG  F2    C6   C5    111.72  3.000
 TFG  F1    C6   C5    110.80  3.000
 TFG  HA    O3   C5    110.87  3.000
 TFG  HB    O2   C5    109.54  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
 TFG  CONST_01  C17  C16  C15  C14    0.00   0.0  0
 TFG  CONST_02  C17  C18  C13  C14    0.00   0.0  0
 TFG  CONST_05  C18  C13  C14  C15    0.00   0.0  0
 TFG  CONST_06  C19  C13  C14  C15  180.00   0.0  0
 TFG  CONST_07  C18  C17  C16  C15    0.00   0.0  0
 TFG  CONST_08  C13  C14  C15  C16    0.00   0.0  0
 TFG  CONST_09  C13  C18  C17  C16    0.00   0.0  0
 TFG  CONST_10  C19  C13  C18  C17  180.00   0.0  0
 TFG  CONST_13  N3   C12  C19  C13  180.00   0.0  0
 TFG  CONST_14  C11  N2   C19  C13  180.00   0.0  0
 TFG  CONST_15  C11  N3   C12  C19    0.00   0.0  0
 TFG  CONST_16  N3   C11  N2   C19    0.00   0.0  0
 TFG  CONST_17  C11  N2   C19  C12    0.00   0.0  0
 TFG  CONST_18  N2   C11  N3   C12    0.00   0.0  0
 TFG  CONST_19  N2   C19  C12  N3     0.00   0.0  0
 TFG  CONST_20  C2   C1   S1   C4     0.00   0.0  0
 TFG  CONST_21  C1   C2   C3   C4     0.00   0.0  0
 TFG  CONST_22  C2   C3   C4   S1     0.00   0.0  0
 TFG  CONST_23  C3   C2   C1   S1     0.00   0.0  0
 TFG  CONST_24  C1   S1   C4   C3     0.00   0.0  0
 TFG  CONST_25  C9   N2   C19  C13    0.00   0.0  0
 TFG  CONST_26  C1   S1   C4   C7   180.00   0.0  0
 TFG  CONST_27  C2   C3   C4   C7   180.00   0.0  0
 TFG  CONST_28  C5   C1   S1   C4   180.00   0.0  0
 TFG  CONST_29  C5   C1   C2   C3   180.00   0.0  0
 TFG  CONST_31  C4   C7   N1   C8   180.00   0.0  0
 TFG  CONST_32  H16  C16  C15  C14  180.00   0.0  0
 TFG  CONST_33  H18  C18  C13  C14  180.00   0.0  0
 TFG  CONST_34  H17  C17  C16  C15  180.00   0.0  0
 TFG  CONST_35  H14  C14  C15  C16  180.00   0.0  0
 TFG  CONST_36  H15  C15  C16  C17  180.00   0.0  0
 TFG  CONST_37  H12  C12  C19  C13    0.00   0.0  0
 TFG  CONST_38  H2   C2   C3   C4   180.00   0.0  0
 TFG  CONST_39  H3   C3   C4   S1   180.00   0.0  0
 TFG  CONST_41  O1   C7   N1   C8     0.00   0.0  0
 TFG  Var_01    C8   C9   N2   C19  155.80  30.0  1
 TFG  Var_02    N1   C10  C11  N3   174.20  30.0  1
 TFG  Var_03    C8   N1   C10  C11   41.14  30.0  1
 TFG  Var_04    C9   C8   N1   C10  -66.23  30.0  1
 TFG  Var_05    N1   C8   C9   N2    51.42  30.0  1
 TFG  Var_06    S1   C4   C7   N1   154.32  30.0  2
 TFG  Var_07    C6   C5   C1   S1    97.60  30.0  2
 TFG  Var_08    F1   C6   C5   C1   -57.19  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
 TFG  plan-1  C7   0.020
 TFG  plan-1  C4   0.020
 TFG  plan-1  S1   0.020
 TFG  plan-1  C3   0.020
 TFG  plan-1  C2   0.020
 TFG  plan-1  C1   0.020
 TFG  plan-1  C5   0.020
 TFG  plan-1  H3   0.020
 TFG  plan-1  H2   0.020
 TFG  plan-2  C14  0.020
 TFG  plan-2  C15  0.020
 TFG  plan-2  C16  0.020
 TFG  plan-2  C17  0.020
 TFG  plan-2  C18  0.020
 TFG  plan-2  C13  0.020
 TFG  plan-2  C19  0.020
 TFG  plan-2  H14  0.020
 TFG  plan-2  H15  0.020
 TFG  plan-2  H16  0.020
 TFG  plan-2  H17  0.020
 TFG  plan-2  H18  0.020
 TFG  plan-3  C13  0.020
 TFG  plan-3  C19  0.020
 TFG  plan-3  C12  0.020
 TFG  plan-3  N3   0.020
 TFG  plan-3  C11  0.020
 TFG  plan-3  C10  0.020
 TFG  plan-3  N2   0.020
 TFG  plan-3  C9   0.020
 TFG  plan-3  H12  0.020
 TFG  plan-4  C10  0.020
 TFG  plan-4  C8   0.020
 TFG  plan-4  N1   0.020
 TFG  plan-4  C7   0.020
 TFG  plan-4  O1   0.020
 TFG  plan-4  C4   0.020

