# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:19:40 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)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
 W4A  W4A  5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide  ligand  46  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W4A
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
 W4A  N1   N  NT    0  -0.536  -0.3643   1.8612  -0.1813
 W4A  C4   C  CH2   0  -0.323  -0.9385   2.1092   1.1398
 W4A  C5   C  CH2   0  -0.283  -2.4184   2.4085   1.0052
 W4A  C7   C  CH2   0  -0.304  -0.5646   2.9995  -1.0611
 W4A  C8   C  CH2   0  -0.280  -2.0522   3.2703  -1.1877
 W4A  C10  C  CR16  0  -0.307   3.3329   1.3983  -0.2349
 W4A  C15  C  CH3   0  -0.758  -5.2153  -1.1241  -0.2878
 W4A  C17  C  CR15  0  -0.372  -3.9566  -3.2974   0.4062
 W4A  O    O  O     0  -0.463   0.3201  -2.8755   0.7192
 W4A  C1   C  C     0   0.476  -0.5085  -2.0486   0.3719
 W4A  C    C  CR5   0   0.212  -1.9318  -2.3888   0.3292
 W4A  C16  C  CR15  0  -0.302  -2.5731  -3.5560   0.5963
 W4A  C14  C  CR5   0   0.376  -4.0621  -1.9911   0.0377
 W4A  O1   O  O     0  -0.438  -2.8357  -1.4387  -0.0110
 W4A  C2   C  CR6   0   0.364   0.9968  -0.1150  -0.0165
 W4A  C11  C  CR16  0  -0.350   2.2352  -0.7380   0.0335
 W4A  C12  C  CR6   0  -0.185   3.3957   0.0258  -0.0700
 W4A  F2   F  F     0  -0.302   5.7516   0.1324  -0.1400
 W4A  F1   F  F     0  -0.316   4.8653  -1.3454   1.1486
 W4A  F    F  F     0  -0.316   4.8152  -1.6125  -0.9808
 W4A  C9   C  CR16  0  -0.285   2.0915   2.0202  -0.2731
 W4A  C3   C  CR6   0   0.255   0.9219   1.2888  -0.1547
 W4A  N2   N  NT    0  -0.412  -2.6422   3.5243   0.1104
 W4A  H1   H  HCH2  0   0.259  -0.8078   1.2278   1.7697
 W4A  H2   H  HCH2  0   0.234  -0.4277   2.9461   1.6372
 W4A  H3   H  HCH2  0   0.189  -2.9379   1.4952   0.6621
 W4A  H4   H  HCH2  0   0.244  -2.8217   2.6529   1.9908
 W4A  H5   H  HCH3  0   0.235  -4.4494   4.0963   0.9870
 W4A  H6   H  HCH3  0   0.235  -4.1832   4.7137  -0.6445
 W4A  H7   H  HCH3  0   0.191  -4.6504   3.0228  -0.4069
 W4A  H8   H  HCH2  0   0.215  -0.0620   3.9050  -0.6916
 W4A  H9   H  HCH2  0   0.256  -0.1534   2.7683  -2.0446
 W4A  H10  H  HCH2  0   0.242  -2.1980   4.1457  -1.8248
 W4A  H11  H  HCH2  0   0.194  -2.5303   2.4148  -1.6970
 W4A  H12  H  HCR6  0   0.271   4.2264   2.0000  -0.3218
 W4A  H13  H  HCH3  0   0.260  -5.2931  -0.2872   0.4089
 W4A  H14  H  HCH3  0   0.263  -5.1354  -0.7103  -1.2943
 W4A  H15  H  HCH3  0   0.265  -6.1367  -1.6987  -0.2296
 W4A  H16  H  HCR5  0   0.271  -4.7735  -3.9901   0.5264
 W4A  H17  H  HCR5  0   0.275  -2.1151  -4.4851   0.8938
 W4A  H18  H  HNH1  0   0.414  -0.9902  -0.1603  -0.2584
 W4A  H19  H  HCR6  0   0.291   2.2954  -1.8110   0.1300
 W4A  H20  H  HCR6  0   0.270   2.0438   3.0951  -0.3868
 W4A  C6   C  CH3   0  -0.517  -4.0463   3.8473   0.0043
 W4A  C13  C  CT    0   1.049   4.7070  -0.6901  -0.0117
 W4A  N    N  NH1   0  -0.758  -0.2264  -0.7726   0.0110

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
 W4A  F    C13  single    1.342  0.020  1.342
 W4A  F1   C13  single    1.342  0.020  1.342
 W4A  C13  F2   single    1.336  0.020  1.336
 W4A  C13  C12  single    1.495  0.020  1.495
 W4A  C10  C12  aromatic  1.384  0.020  1.384
 W4A  C10  C9   aromatic  1.389  0.020  1.389
 W4A  C12  C11  aromatic  1.393  0.020  1.393
 W4A  C9   C3   aromatic  1.384  0.020  1.384
 W4A  C11  C2   aromatic  1.387  0.020  1.387
 W4A  C3   C2   aromatic  1.413  0.020  1.413
 W4A  C3   N1   single    1.408  0.020  1.408
 W4A  C4   N1   single    1.462  0.020  1.462
 W4A  C4   C5   single    1.516  0.020  1.516
 W4A  C2   N    single    1.389  0.020  1.389
 W4A  N1   C7   single    1.453  0.020  1.453
 W4A  C5   N2   single    1.448  0.020  1.448
 W4A  C7   C8   single    1.517  0.020  1.517
 W4A  N    C1   single    1.356  0.020  1.356
 W4A  N2   C8   single    1.448  0.020  1.448
 W4A  N2   C6   single    1.445  0.020  1.445
 W4A  O    C1   double    1.221  0.020  1.221
 W4A  C1   C    single    1.464  0.020  1.464
 W4A  C    O1   aromatic  1.355  0.020  1.355
 W4A  C    C16  aromatic  1.358  0.020  1.358
 W4A  O1   C14  aromatic  1.346  0.020  1.346
 W4A  C16  C17  aromatic  1.420  0.020  1.420
 W4A  C14  C15  single    1.479  0.020  1.479
 W4A  C14  C17  aromatic  1.361  0.020  1.361
 W4A  C4   H1   single    0.970  0.020  1.090
 W4A  C4   H2   single    0.970  0.020  1.090
 W4A  C5   H3   single    0.970  0.020  1.090
 W4A  C5   H4   single    0.970  0.020  1.090
 W4A  C6   H5   single    0.970  0.020  1.090
 W4A  C6   H6   single    0.970  0.020  1.090
 W4A  C6   H7   single    0.970  0.020  1.090
 W4A  C7   H8   single    0.970  0.020  1.090
 W4A  C7   H9   single    0.970  0.020  1.090
 W4A  C8   H10  single    0.970  0.020  1.090
 W4A  C8   H11  single    0.970  0.020  1.090
 W4A  C10  H12  single    0.930  0.020  1.080
 W4A  C15  H13  single    0.970  0.020  1.090
 W4A  C15  H14  single    0.970  0.020  1.090
 W4A  C15  H15  single    0.970  0.020  1.090
 W4A  C17  H16  single    0.930  0.020  1.080
 W4A  C16  H17  single    0.930  0.020  1.080
 W4A  N    H18  single    0.860  0.020  1.020
 W4A  C11  H19  single    0.930  0.020  1.080
 W4A  C9   H20  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
 W4A  C3   N1   C7   117.13  3.000
 W4A  C7   N1   C4   111.12  3.000
 W4A  C3   N1   C4   114.25  3.000
 W4A  H2   C4   H1   107.34  3.000
 W4A  H2   C4   C5   110.08  3.000
 W4A  H1   C4   C5   109.12  3.000
 W4A  H2   C4   N1   110.83  3.000
 W4A  H1   C4   N1   109.74  3.000
 W4A  C5   C4   N1   109.68  3.000
 W4A  H4   C5   H3   106.94  3.000
 W4A  H4   C5   N2   109.16  3.000
 W4A  H3   C5   N2   111.86  3.000
 W4A  H4   C5   C4   108.93  3.000
 W4A  H3   C5   C4   108.86  3.000
 W4A  N2   C5   C4   110.98  3.000
 W4A  H9   C7   H8   107.77  3.000
 W4A  H9   C7   C8   109.40  3.000
 W4A  H8   C7   C8   109.22  3.000
 W4A  H9   C7   N1   109.15  3.000
 W4A  H8   C7   N1   112.26  3.000
 W4A  C8   C7   N1   109.00  3.000
 W4A  H11  C8   H10  107.09  3.000
 W4A  H11  C8   N2   111.89  3.000
 W4A  H10  C8   N2   109.13  3.000
 W4A  H11  C8   C7   108.95  3.000
 W4A  H10  C8   C7   108.81  3.000
 W4A  N2   C8   C7   110.85  3.000
 W4A  H12  C10  C9   119.17  3.000
 W4A  H12  C10  C12  121.62  3.000
 W4A  C9   C10  C12  119.20  3.000
 W4A  H15  C15  H14  108.16  3.000
 W4A  H15  C15  H13  108.09  3.000
 W4A  H14  C15  H13  107.65  3.000
 W4A  H15  C15  C14  109.82  3.000
 W4A  H14  C15  C14  111.60  3.000
 W4A  H13  C15  C14  111.38  3.000
 W4A  H16  C17  C14  126.02  3.000
 W4A  H16  C17  C16  127.33  3.000
 W4A  C14  C17  C16  106.65  3.000
 W4A  N    C1   C    114.41  3.000
 W4A  C    C1   O    120.71  3.000
 W4A  N    C1   O    124.88  3.000
 W4A  O1   C    C16  109.69  3.000
 W4A  C16  C    C1   130.76  3.000
 W4A  O1   C    C1   119.54  3.000
 W4A  H17  C16  C    126.47  3.000
 W4A  H17  C16  C17  127.44  3.000
 W4A  C    C16  C17  106.09  3.000
 W4A  O1   C14  C17  109.45  3.000
 W4A  C17  C14  C15  133.04  3.000
 W4A  O1   C14  C15  117.51  3.000
 W4A  C14  O1   C    108.12  3.000
 W4A  C3   C2   C11  119.81  3.000
 W4A  C3   C2   N    115.20  3.000
 W4A  C11  C2   N    124.95  3.000
 W4A  H19  C11  C12  120.35  3.000
 W4A  H19  C11  C2   119.98  3.000
 W4A  C12  C11  C2   119.66  3.000
 W4A  C11  C12  C13  117.72  3.000
 W4A  C11  C12  C10  120.99  3.000
 W4A  C13  C12  C10  121.29  3.000
 W4A  H20  C9   C3   119.77  3.000
 W4A  H20  C9   C10  119.15  3.000
 W4A  C3   C9   C10  121.07  3.000
 W4A  C9   C3   C2   119.25  3.000
 W4A  C2   C3   N1   117.02  3.000
 W4A  C9   C3   N1   123.73  3.000
 W4A  C8   N2   C6   111.68  3.000
 W4A  C6   N2   C5   111.59  3.000
 W4A  C8   N2   C5   110.84  3.000
 W4A  H7   C6   H6   107.67  3.000
 W4A  H7   C6   H5   107.72  3.000
 W4A  H6   C6   H5   107.94  3.000
 W4A  H7   C6   N2   113.14  3.000
 W4A  H6   C6   N2   110.07  3.000
 W4A  H5   C6   N2   110.12  3.000
 W4A  F    C13  F1   106.21  3.000
 W4A  F1   C13  F2   106.95  3.000
 W4A  F    C13  F2   106.90  3.000
 W4A  F2   C13  C12  112.78  3.000
 W4A  F1   C13  C12  111.78  3.000
 W4A  F    C13  C12  111.81  3.000
 W4A  H18  N    C2   111.82  3.000
 W4A  H18  N    C1   118.80  3.000
 W4A  C2   N    C1   129.35  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
 W4A  CONST_01  C2   C11  C12  C10     0.00   0.0  0
 W4A  CONST_02  C2   C3   C9   C10     0.00   0.0  0
 W4A  CONST_03  O1   C    C16  C17     0.00   0.0  0
 W4A  CONST_04  C    O1   C14  C17     0.00   0.0  0
 W4A  CONST_05  C14  C17  C16  C       0.00   0.0  0
 W4A  CONST_06  C14  O1   C    C16     0.00   0.0  0
 W4A  CONST_07  O1   C14  C17  C16     0.00   0.0  0
 W4A  CONST_08  C9   C10  C12  C11     0.00   0.0  0
 W4A  CONST_09  C9   C3   C2   C11     0.00   0.0  0
 W4A  CONST_10  C3   C9   C10  C12     0.00   0.0  0
 W4A  CONST_11  C3   C2   C11  C12     0.00   0.0  0
 W4A  CONST_12  C10  C9   C3   N1    180.00   0.0  0
 W4A  CONST_13  C11  C2   C3   N1    180.00   0.0  0
 W4A  CONST_14  N    C2   C3   N1      0.00   0.0  0
 W4A  CONST_15  C9   C10  C12  C13   180.00   0.0  0
 W4A  CONST_16  C2   C11  C12  C13   180.00   0.0  0
 W4A  CONST_17  C    O1   C14  C15   180.00   0.0  0
 W4A  CONST_18  C16  C17  C14  C15   180.00   0.0  0
 W4A  CONST_19  C1   C    C16  C17   180.00   0.0  0
 W4A  CONST_20  C14  O1   C    C1    180.00   0.0  0
 W4A  CONST_21  C12  C11  C2   N     180.00   0.0  0
 W4A  CONST_22  C9   C3   C2   N     180.00   0.0  0
 W4A  CONST_23  H20  C9   C3   N1      0.00   0.0  0
 W4A  CONST_24  H19  C11  C12  C10   180.00   0.0  0
 W4A  CONST_25  H16  C17  C16  C     180.00   0.0  0
 W4A  CONST_26  H17  C16  C17  C14   180.00   0.0  0
 W4A  CONST_27  H12  C10  C12  C11   180.00   0.0  0
 W4A  CONST_28  C2   N    C1   C     180.00   0.0  0
 W4A  CONST_30  C3   C2   N    C1    180.00   0.0  0
 W4A  CONST_31  H18  N    C2   C11   180.00   0.0  0
 W4A  CONST_32  C2   N    C1   O       0.00   0.0  0
 W4A  Var_01    N2   C5   C4   N1    -56.31  30.0  1
 W4A  Var_02    N2   C8   C7   N1     58.24  30.0  1
 W4A  Var_03    C9   C3   N1   C4    -96.93  30.0  2
 W4A  Var_04    C8   C7   N1   C4    -58.77  30.0  1
 W4A  Var_05    C8   N2   C5   C4     56.61  30.0  1
 W4A  Var_06    C3   N1   C4   C5   -166.68  30.0  1
 W4A  Var_07    C7   C8   N2   C5    -57.65  30.0  1
 W4A  Var_08    F    C13  C12  C10  -120.80  30.0  2
 W4A  Var_09    O1   C    C1   O     177.52  30.0  2
 W4A  Var_10    H5   C6   N2   C5     58.95  30.0  3
 W4A  Var_11    H13  C15  C14  C17   118.00  30.0  2

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
 W4A  plan-1  C15  0.020
 W4A  plan-1  C17  0.020
 W4A  plan-1  C1   0.020
 W4A  plan-1  C    0.020
 W4A  plan-1  C16  0.020
 W4A  plan-1  C14  0.020
 W4A  plan-1  O1   0.020
 W4A  plan-1  H16  0.020
 W4A  plan-1  H17  0.020
 W4A  plan-2  N1   0.020
 W4A  plan-2  C10  0.020
 W4A  plan-2  C2   0.020
 W4A  plan-2  C11  0.020
 W4A  plan-2  C12  0.020
 W4A  plan-2  C9   0.020
 W4A  plan-2  C3   0.020
 W4A  plan-2  H12  0.020
 W4A  plan-2  H19  0.020
 W4A  plan-2  H20  0.020
 W4A  plan-2  C13  0.020
 W4A  plan-2  N    0.020
 W4A  plan-3  O    0.020
 W4A  plan-3  C1   0.020
 W4A  plan-3  C    0.020
 W4A  plan-3  C2   0.020
 W4A  plan-3  H18  0.020
 W4A  plan-3  N    0.020

