# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 09:09:11 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1
#
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
 71Q  71Q  N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide  ligand  45  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_71Q
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
 71Q  N1   N   NR6   0  -0.421  -1.6377   0.8962   1.0770
 71Q  C3   C   CR6   0  -0.171   4.9196  -0.7667   0.2580
 71Q  N2   N   NR6   0  -0.466  -4.3902   0.2413   0.9471
 71Q  C4   C   CT    0   1.055   5.4851  -1.8658   1.1043
 71Q  C9   C   C     0  -0.281  -2.6493   1.8022   1.5919
 71Q  C8   C   CH2   0  -0.416  -0.4364   1.5944   0.7166
 71Q  C7   C   C     0   0.534   0.7762   0.6770   0.6741
 71Q  C6   C   CR6   0   0.484   3.0624   0.6767  -0.2917
 71Q  C5   C   CR16  0  -0.352   3.6337  -0.3124   0.5092
 71Q  C10  C   C     0  -0.316  -3.8832   1.0419   2.0467
 71Q  C12  C   CR5   0   0.209  -6.1257  -0.3062  -0.6801
 71Q  C13  C   CR15  0  -0.317  -7.3529  -0.7947  -0.9988
 71Q  C14  C   CR15  0  -0.337  -7.2825  -1.1915  -2.3628
 71Q  C15  C   CR15  0   0.013  -6.0240  -0.8973  -2.7714
 71Q  C16  C   C     0  -0.320  -3.3838  -0.6781   0.4446
 71Q  C17  C   C     0  -0.280  -2.1581   0.0898  -0.0130
 71Q  N    N   NH1   0  -0.754   1.7902   1.1923  -0.0788
 71Q  C    C   CR6   0  -0.137   3.8350   1.1881  -1.3427
 71Q  O    O   O     0  -0.405  -5.3167  -0.3602  -1.7621
 71Q  CL   CL  CL    0  -0.094   3.1868   2.4225  -2.3684
 71Q  C1   C   CR16  0  -0.193   5.1181   0.7350  -1.5872
 71Q  O1   O   O     0  -0.486  -6.5332   0.8967   1.2556
 71Q  C2   C   CR16  0  -0.303   5.6692  -0.2519  -0.7899
 71Q  O2   O   O     0  -0.443   0.8391  -0.3730   1.2764
 71Q  C11  C   C     0   0.498  -5.6856   0.3175   0.5850
 71Q  F    F   F     0  -0.304   4.9832  -1.8661   2.3434
 71Q  F1   F   F     0  -0.313   5.2211  -3.0720   0.5799
 71Q  F2   F   F     0  -0.306   6.8144  -1.7774   1.2189
 71Q  H7   H   H     0   0.252  -2.2389   2.3406   2.4488
 71Q  H6   H   H     0   0.206  -2.9499   2.5562   0.8459
 71Q  H5   H   HCH2  0   0.240  -0.5258   2.1471  -0.2334
 71Q  H4   H   HCH2  0   0.298  -0.2213   2.3477   1.4824
 71Q  H2   H   HCR6  0   0.302   3.0642  -0.7154   1.3303
 71Q  H9   H   H     0   0.271  -4.6436   1.7403   2.3848
 71Q  H8   H   H     0   0.244  -3.6302   0.3884   2.8877
 71Q  H10  H   HCR5  0   0.272  -8.2017  -0.8663  -0.3386
 71Q  H11  H   HCR5  0   0.272  -8.0636  -1.6337  -2.9589
 71Q  H12  H   HCR5  0   0.288  -5.5149  -1.0014  -3.7159
 71Q  H13  H   H     0   0.252  -3.1042  -1.3495   1.2631
 71Q  H14  H   H     0   0.276  -3.7654  -1.2981  -0.3583
 71Q  H15  H   H     0   0.208  -2.4231   0.7049  -0.8890
 71Q  H16  H   H     0   0.251  -1.4013  -0.6275  -0.3344
 71Q  H17  H   HNH1  0   0.412   1.5750   2.0428  -0.5784
 71Q  H18  H   HCR6  0   0.294   5.6894   1.1547  -2.4033
 71Q  H1   H   HCR6  0   0.284   6.6717  -0.5979  -0.9981

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
 71Q  C14  C15  aromatic  1.355  0.020  1.355
 71Q  C14  C13  aromatic  1.422  0.020  1.422
 71Q  C15  O    aromatic  1.344  0.020  1.344
 71Q  C13  C12  aromatic  1.359  0.020  1.359
 71Q  O    C12  aromatic  1.352  0.020  1.352
 71Q  C12  C11  single    1.478  0.020  1.478
 71Q  C11  O1   double    1.226  0.020  1.226
 71Q  C11  N2   single    1.347  0.020  1.347
 71Q  C16  N2   single    1.453  0.020  1.453
 71Q  C16  C17  single    1.517  0.020  1.517
 71Q  N2   C10  single    1.452  0.020  1.452
 71Q  C17  N1   single    1.452  0.020  1.452
 71Q  C10  C9   single    1.519  0.020  1.519
 71Q  CL   C    single    1.731  0.020  1.731
 71Q  N1   C9   single    1.452  0.020  1.452
 71Q  N1   C8   single    1.435  0.020  1.435
 71Q  C    C6   aromatic  1.401  0.020  1.401
 71Q  C    C1   aromatic  1.383  0.020  1.383
 71Q  N    C6   single    1.389  0.020  1.389
 71Q  N    C7   single    1.364  0.020  1.364
 71Q  C6   C5   aromatic  1.395  0.020  1.395
 71Q  C1   C2   aromatic  1.383  0.020  1.383
 71Q  C8   C7   single    1.521  0.020  1.521
 71Q  C7   O2   double    1.212  0.020  1.212
 71Q  F    C4   single    1.337  0.020  1.337
 71Q  C5   C3   aromatic  1.387  0.020  1.387
 71Q  C2   C3   aromatic  1.387  0.020  1.387
 71Q  C3   C4   single    1.498  0.020  1.498
 71Q  F2   C4   single    1.337  0.020  1.337
 71Q  C4   F1   single    1.341  0.020  1.341
 71Q  C9   H7   single    0.970  0.020  1.090
 71Q  C9   H6   single    0.970  0.020  1.090
 71Q  C8   H5   single    0.970  0.020  1.090
 71Q  C8   H4   single    0.970  0.020  1.090
 71Q  C5   H2   single    0.930  0.020  1.080
 71Q  C10  H9   single    0.970  0.020  1.090
 71Q  C10  H8   single    0.970  0.020  1.090
 71Q  C13  H10  single    0.930  0.020  1.080
 71Q  C14  H11  single    0.930  0.020  1.080
 71Q  C15  H12  single    0.930  0.020  1.080
 71Q  C16  H13  single    0.970  0.020  1.090
 71Q  C16  H14  single    0.970  0.020  1.090
 71Q  C17  H15  single    0.970  0.020  1.090
 71Q  C17  H16  single    0.970  0.020  1.090
 71Q  N    H17  single    0.860  0.020  1.020
 71Q  C1   H18  single    0.930  0.020  1.080
 71Q  C2   H1   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
 71Q  C17  N1   C8   112.43  3.000
 71Q  C8   N1   C9   111.63  3.000
 71Q  C17  N1   C9   111.28  3.000
 71Q  C2   C3   C5   121.08  3.000
 71Q  C2   C3   C4   119.67  3.000
 71Q  C5   C3   C4   119.21  3.000
 71Q  C11  N2   C16  127.51  3.000
 71Q  C16  N2   C10  111.67  3.000
 71Q  C11  N2   C10  120.54  3.000
 71Q  F2   C4   F1   106.77  3.000
 71Q  F1   C4   F    106.75  3.000
 71Q  F2   C4   F    107.08  3.000
 71Q  F1   C4   C3   111.38  3.000
 71Q  F2   C4   C3   112.04  3.000
 71Q  F    C4   C3   112.47  3.000
 71Q  H6   C9   H7   107.23  3.000
 71Q  H6   C9   C10  108.88  3.000
 71Q  H7   C9   C10  108.49  3.000
 71Q  H6   C9   N1   112.12  3.000
 71Q  H7   C9   N1   108.90  3.000
 71Q  C10  C9   N1   111.08  3.000
 71Q  H4   C8   H5   105.87  3.000
 71Q  H4   C8   C7   106.13  3.000
 71Q  H5   C8   C7   110.05  3.000
 71Q  H4   C8   N1   108.86  3.000
 71Q  H5   C8   N1   113.09  3.000
 71Q  C7   C8   N1   112.39  3.000
 71Q  O2   C7   N    124.27  3.000
 71Q  O2   C7   C8   123.36  3.000
 71Q  N    C7   C8   112.34  3.000
 71Q  C    C6   N    118.98  3.000
 71Q  N    C6   C5   123.38  3.000
 71Q  C    C6   C5   117.62  3.000
 71Q  H2   C5   C6   119.09  3.000
 71Q  H2   C5   C3   120.38  3.000
 71Q  C6   C5   C3   120.53  3.000
 71Q  H8   C10  H9   107.85  3.000
 71Q  H8   C10  C9   109.94  3.000
 71Q  H9   C10  C9   109.87  3.000
 71Q  H8   C10  N2   109.48  3.000
 71Q  H9   C10  N2   110.24  3.000
 71Q  C9   C10  N2   109.45  3.000
 71Q  C11  C12  O    121.59  3.000
 71Q  C11  C12  C13  128.43  3.000
 71Q  O    C12  C13  109.78  3.000
 71Q  H10  C13  C14  127.44  3.000
 71Q  H10  C13  C12  126.27  3.000
 71Q  C14  C13  C12  106.29  3.000
 71Q  H11  C14  C15  126.54  3.000
 71Q  H11  C14  C13  127.53  3.000
 71Q  C15  C14  C13  105.93  3.000
 71Q  H12  C15  O    116.61  3.000
 71Q  H12  C15  C14  132.97  3.000
 71Q  O    C15  C14  110.42  3.000
 71Q  H14  C16  H13  107.04  3.000
 71Q  H14  C16  C17  110.52  3.000
 71Q  H13  C16  C17  109.24  3.000
 71Q  H14  C16  N2   111.99  3.000
 71Q  H13  C16  N2   107.84  3.000
 71Q  C17  C16  N2   110.10  3.000
 71Q  H16  C17  H15  107.42  3.000
 71Q  H16  C17  C16  108.45  3.000
 71Q  H15  C17  C16  109.14  3.000
 71Q  H16  C17  N1   109.73  3.000
 71Q  H15  C17  N1   111.87  3.000
 71Q  C16  C17  N1   110.13  3.000
 71Q  H17  N    C6   115.59  3.000
 71Q  H17  N    C7   115.66  3.000
 71Q  C6   N    C7   128.70  3.000
 71Q  C1   C    CL   118.46  3.000
 71Q  C1   C    C6   121.66  3.000
 71Q  CL   C    C6   119.89  3.000
 71Q  C15  O    C12  107.57  3.000
 71Q  H18  C1   C2   120.11  3.000
 71Q  H18  C1   C    119.79  3.000
 71Q  C2   C1   C    120.11  3.000
 71Q  H1   C2   C1   119.13  3.000
 71Q  H1   C2   C3   121.86  3.000
 71Q  C1   C2   C3   119.00  3.000
 71Q  O1   C11  C12  117.50  3.000
 71Q  O1   C11  N2   122.99  3.000
 71Q  C12  C11  N2   119.51  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
 71Q  CONST_01  C    C6   C5   C3     0.00   0.0  0
 71Q  CONST_02  C    C1   C2   C3     0.00   0.0  0
 71Q  CONST_03  C2   C1   C    C6     0.00   0.0  0
 71Q  CONST_04  C2   C3   C5   C6     0.00   0.0  0
 71Q  CONST_05  C1   C    C6   C5     0.00   0.0  0
 71Q  CONST_06  C1   C2   C3   C5     0.00   0.0  0
 71Q  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 71Q  CONST_08  C14  C15  O    C12    0.00   0.0  0
 71Q  CONST_09  O    C15  C14  C13    0.00   0.0  0
 71Q  CONST_10  C15  O    C12  C13    0.00   0.0  0
 71Q  CONST_11  O    C12  C13  C14    0.00   0.0  0
 71Q  CONST_12  N    C6   C5   C3   180.00   0.0  0
 71Q  CONST_13  C6   C5   C3   C4   180.00   0.0  0
 71Q  CONST_14  C1   C2   C3   C4   180.00   0.0  0
 71Q  CONST_15  CL   C    C6   C5   180.00   0.0  0
 71Q  CONST_16  C11  C12  C13  C14  180.00   0.0  0
 71Q  CONST_17  C11  C12  O    C15  180.00   0.0  0
 71Q  CONST_18  C1   C    C6   N    180.00   0.0  0
 71Q  CONST_19  C2   C1   C    CL   180.00   0.0  0
 71Q  CONST_20  C12  C11  N2   C10  180.00   0.0  0
 71Q  CONST_22  H18  C1   C2   C3   180.00   0.0  0
 71Q  CONST_23  H1   C2   C3   C5   180.00   0.0  0
 71Q  CONST_24  H11  C14  C13  C12  180.00   0.0  0
 71Q  CONST_25  H12  C15  O    C12  180.00   0.0  0
 71Q  CONST_26  H10  C13  C14  C15  180.00   0.0  0
 71Q  CONST_27  H2   C5   C6   C    180.00   0.0  0
 71Q  CONST_28  O1   C11  N2   C10    0.00   0.0  0
 71Q  CONST_32  H17  N    C6   C5   180.00   0.0  0
 71Q  CONST_33  C6   N    C7   C8   180.00   0.0  0
 71Q  CONST_34  O2   C7   N    C6     0.00   0.0  0
 71Q  Var_01    N2   C16  C17  N1    56.93  30.0  1
 71Q  Var_02    N2   C10  C9   N1   -56.22  30.0  1
 71Q  Var_03    C16  N2   C10  C9    57.38  30.0  1
 71Q  Var_04    C16  C17  N1   C9   -56.81  30.0  1
 71Q  Var_05    C17  C16  N2   C10  -58.22  30.0  1
 71Q  Var_06    C17  N1   C9   C10   56.90  30.0  1
 71Q  Var_07    C13  C12  C11  N2   152.54  30.0  2
 71Q  Var_08    C7   C8   N1   C9   158.74  30.0  3
 71Q  Var_09    F    C4   C3   C5   -29.44  30.0  2
 71Q  Var_10    N    C7   C8   N1   159.24  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
 71Q  plan-1  C12  0.020
 71Q  plan-1  C13  0.020
 71Q  plan-1  C14  0.020
 71Q  plan-1  C15  0.020
 71Q  plan-1  O    0.020
 71Q  plan-1  C11  0.020
 71Q  plan-1  H10  0.020
 71Q  plan-1  H11  0.020
 71Q  plan-1  H12  0.020
 71Q  plan-2  C3   0.020
 71Q  plan-2  C4   0.020
 71Q  plan-2  C6   0.020
 71Q  plan-2  C5   0.020
 71Q  plan-2  N    0.020
 71Q  plan-2  C    0.020
 71Q  plan-2  CL   0.020
 71Q  plan-2  C1   0.020
 71Q  plan-2  C2   0.020
 71Q  plan-2  H2   0.020
 71Q  plan-2  H18  0.020
 71Q  plan-2  H1   0.020
 71Q  plan-3  N2   0.020
 71Q  plan-3  C10  0.020
 71Q  plan-3  C12  0.020
 71Q  plan-3  C16  0.020
 71Q  plan-3  O1   0.020
 71Q  plan-3  C11  0.020
 71Q  plan-4  C8   0.020
 71Q  plan-4  C7   0.020
 71Q  plan-4  C6   0.020
 71Q  plan-4  N    0.020
 71Q  plan-4  O2   0.020
 71Q  plan-4  H17  0.020

