# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:44:38 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)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
 31A  31A  N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide  ligand  52  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_31A
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
 31A  O1    O  O     0  -0.416  -0.7973  -0.7570  -1.5892
 31A  C9    C  C     0   0.523  -0.6619   0.2914  -1.0022
 31A  N1    N  NH1   0  -0.684   0.4832   0.6844  -0.3584
 31A  C     C  C     0   0.412   1.7224   0.0530  -0.3203
 31A  C1    C  CH2   0  -0.647   2.7053   0.8321   0.5354
 31A  C2    C  CR6   0   0.085   4.0331   0.1508   0.6814
 31A  C8    C  CR16  0  -0.375   5.0558   0.4219  -0.2142
 31A  C6    C  CR6   0   0.397   6.2886  -0.2266  -0.1100
 31A  O     O  O2    0  -0.472   7.2146   0.1156  -1.0250
 31A  C7    C  CH3   0  -0.437   8.4795  -0.5139  -0.9746
 31A  C5    C  CR16  0  -0.391   6.4902  -1.1602   0.9034
 31A  C4    C  CR16  0  -0.229   5.4589  -1.4285   1.7967
 31A  C3    C  CR16  0  -0.305   4.2374  -0.7859   1.6947
 31A  N     N  N     0  -0.581   1.9454  -1.0197  -0.9492
 31A  C10   C  CR6   0  -0.207  -1.7417   1.3252  -0.9385
 31A  C20   C  CR16  0  -0.243  -1.4937   2.6042  -1.4218
 31A  C19   C  CR16  0  -0.276  -2.4975   3.5608  -1.4597
 31A  C18   C  CR16  0  -0.239  -3.7567   3.2277  -0.9873
 31A  C17   C  CR16  0  -0.375  -4.0208   1.9612  -0.4831
 31A  C11   C  CR6   0   0.405  -3.0163   0.9945  -0.4542
 31A  O2    O  O2    0  -0.477  -3.1557  -0.2391   0.0513
 31A  C12   C  CH1   0   0.034  -4.4340  -0.7195   0.4655
 31A  C16   C  CH2   0  -0.461  -4.1976  -1.9353   1.3440
 31A  C15   C  CH2   0  -0.329  -5.5412  -2.5337   1.7697
 31A  N2    N  NH1   0  -0.571  -6.4206  -2.8595   0.6600
 31A  C14   C  CH2   0  -0.324  -6.6156  -1.7206  -0.2193
 31A  C13   C  CH2   0  -0.480  -5.3130  -1.0911  -0.7202
 31A  H1    H  HNH1  0   0.428   0.4118   1.5373   0.1757
 31A  H11C  H  HCH2  0   0.299   2.8315   1.8239   0.0907
 31A  H12C  H  HCH2  0   0.296   2.2526   0.9945   1.5178
 31A  H     H  H     0   0.346   2.9074  -1.3085  -0.8005
 31A  H8    H  HCR6  0   0.261   4.9089   1.1507  -1.0032
 31A  H3    H  HCR6  0   0.252   3.4456  -1.0044   2.4005
 31A  H5    H  HCR6  0   0.280   7.4328  -1.6789   1.0147
 31A  H71C  H  HCH3  0   0.229   8.4032  -1.5952  -1.1158
 31A  H72C  H  HCH3  0   0.260   9.0657  -0.0955  -1.7890
 31A  H73C  H  HCH3  0   0.229   8.9971  -0.3179  -0.0320
 31A  H4    H  HCR6  0   0.261   5.6218  -2.1524   2.5846
 31A  H20   H  HCR6  0   0.269  -0.5066   2.8506  -1.7942
 31A  H19   H  HCR6  0   0.259  -2.2963   4.5477  -1.8530
 31A  H18   H  HCR6  0   0.266  -4.5543   3.9587  -1.0054
 31A  H17   H  HCR6  0   0.282  -5.0136   1.7493  -0.1126
 31A  H12   H  HCH1  0   0.225  -4.9368   0.0461   1.0719
 31A  H161  H  HCH2  0   0.229  -3.6233  -2.6832   0.7877
 31A  H162  H  HCH2  0   0.242  -3.6141  -1.6594   2.2261
 31A  H131  H  HCH2  0   0.244  -5.5436  -0.2213  -1.3404
 31A  H132  H  HCH2  0   0.233  -4.7756  -1.8053  -1.3530
 31A  H151  H  HCH2  0   0.245  -5.3727  -3.4328   2.3644
 31A  H152  H  HCH2  0   0.222  -6.0635  -1.8231   2.4194
 31A  H2    H  HNH1  0   0.341  -6.0122  -3.6199   0.1284
 31A  H141  H  HCH2  0   0.244  -7.2275  -2.0283  -1.0687
 31A  H142  H  HCH2  0   0.222  -7.1936  -0.9652   0.3244

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
 31A  O1   C9    double    1.209  0.020  1.209
 31A  C9   N1    single    1.371  0.020  1.371
 31A  C9   C10   single    1.496  0.020  1.496
 31A  N1   C     single    1.391  0.020  1.391
 31A  C    C1    single    1.518  0.020  1.518
 31A  C    N     double    1.263  0.020  1.263
 31A  C1   C2    single    1.499  0.020  1.499
 31A  C2   C8    aromatic  1.386  0.020  1.386
 31A  C2   C3    aromatic  1.395  0.020  1.395
 31A  C8   C6    aromatic  1.397  0.020  1.397
 31A  C6   O     single    1.346  0.020  1.346
 31A  C6   C5    aromatic  1.393  0.020  1.393
 31A  O    C7    single    1.414  0.020  1.414
 31A  C5   C4    aromatic  1.391  0.020  1.391
 31A  C4   C3    aromatic  1.384  0.020  1.384
 31A  C10  C20   aromatic  1.390  0.020  1.390
 31A  C10  C11   aromatic  1.403  0.020  1.403
 31A  C20  C19   aromatic  1.387  0.020  1.387
 31A  C19  C18   aromatic  1.386  0.020  1.386
 31A  C18  C17   aromatic  1.388  0.020  1.388
 31A  C17  C11   aromatic  1.394  0.020  1.394
 31A  C11  O2    single    1.340  0.020  1.340
 31A  O2   C12   single    1.427  0.020  1.427
 31A  C12  C16   single    1.519  0.020  1.519
 31A  C12  C13   single    1.522  0.020  1.522
 31A  C16  C15   single    1.531  0.020  1.531
 31A  C15  N2    single    1.453  0.020  1.453
 31A  N2   C14   single    1.452  0.020  1.452
 31A  C14  C13   single    1.531  0.020  1.531
 31A  N1   H1    single    0.860  0.020  1.020
 31A  C1   H11C  single    0.970  0.020  1.090
 31A  C1   H12C  single    0.970  0.020  1.090
 31A  N    H     single    0.860  0.020  1.020
 31A  C8   H8    single    0.930  0.020  1.080
 31A  C3   H3    single    0.930  0.020  1.080
 31A  C5   H5    single    0.930  0.020  1.080
 31A  C7   H71C  single    0.970  0.020  1.090
 31A  C7   H72C  single    0.970  0.020  1.090
 31A  C7   H73C  single    0.970  0.020  1.090
 31A  C4   H4    single    0.930  0.020  1.080
 31A  C20  H20   single    0.930  0.020  1.080
 31A  C19  H19   single    0.930  0.020  1.080
 31A  C18  H18   single    0.930  0.020  1.080
 31A  C17  H17   single    0.930  0.020  1.080
 31A  C12  H12   single    0.970  0.020  1.090
 31A  C16  H161  single    0.970  0.020  1.090
 31A  C16  H162  single    0.970  0.020  1.090
 31A  C13  H131  single    0.970  0.020  1.090
 31A  C13  H132  single    0.970  0.020  1.090
 31A  C15  H151  single    0.970  0.020  1.090
 31A  C15  H152  single    0.970  0.020  1.090
 31A  N2   H2    single    0.890  0.020  1.040
 31A  C14  H141  single    0.970  0.020  1.090
 31A  C14  H142  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
 31A  C10   C9   N1    112.62  3.000
 31A  C10   C9   O1    122.61  3.000
 31A  N1    C9   O1    124.75  3.000
 31A  H1    N1   C     115.60  3.000
 31A  H1    N1   C9    115.58  3.000
 31A  C     N1   C9    128.80  3.000
 31A  N     C    C1    127.02  3.000
 31A  N     C    N1    121.93  3.000
 31A  C1    C    N1    111.05  3.000
 31A  H12C  C1   H11C  106.16  3.000
 31A  H12C  C1   C2    110.27  3.000
 31A  H11C  C1   C2    110.44  3.000
 31A  H12C  C1   C     108.32  3.000
 31A  H11C  C1   C     108.10  3.000
 31A  C2    C1   C     113.26  3.000
 31A  C3    C2   C8    119.51  3.000
 31A  C3    C2   C1    120.37  3.000
 31A  C8    C2   C1    120.10  3.000
 31A  H8    C8   C6    119.07  3.000
 31A  H8    C8   C2    120.11  3.000
 31A  C6    C8   C2    120.81  3.000
 31A  C5    C6   O     124.44  3.000
 31A  C5    C6   C8    119.56  3.000
 31A  O     C6   C8    116.00  3.000
 31A  C7    O    C6    118.56  3.000
 31A  H73C  C7   H72C  108.76  3.000
 31A  H73C  C7   H71C  108.77  3.000
 31A  H72C  C7   H71C  108.76  3.000
 31A  H73C  C7   O     112.00  3.000
 31A  H72C  C7   O     106.52  3.000
 31A  H71C  C7   O     111.93  3.000
 31A  H5    C5   C4    119.19  3.000
 31A  H5    C5   C6    121.50  3.000
 31A  C4    C5   C6    119.31  3.000
 31A  H4    C4   C3    119.81  3.000
 31A  H4    C4   C5    119.02  3.000
 31A  C3    C4   C5    121.18  3.000
 31A  H3    C3   C4    120.24  3.000
 31A  H3    C3   C2    120.12  3.000
 31A  C4    C3   C2    119.64  3.000
 31A  H     N    C     109.62  3.000
 31A  C11   C10  C20   119.94  3.000
 31A  C11   C10  C9    120.50  3.000
 31A  C20   C10  C9    119.49  3.000
 31A  H20   C20  C19   119.54  3.000
 31A  H20   C20  C10   119.44  3.000
 31A  C19   C20  C10   121.00  3.000
 31A  H19   C19  C18   120.83  3.000
 31A  H19   C19  C20   120.31  3.000
 31A  C18   C19  C20   118.85  3.000
 31A  H18   C18  C17   118.82  3.000
 31A  H18   C18  C19   120.12  3.000
 31A  C17   C18  C19   121.06  3.000
 31A  H17   C17  C11   121.25  3.000
 31A  H17   C17  C18   118.57  3.000
 31A  C11   C17  C18   120.19  3.000
 31A  O2    C11  C17   124.81  3.000
 31A  O2    C11  C10   116.20  3.000
 31A  C17   C11  C10   118.94  3.000
 31A  C12   O2   C11   120.83  3.000
 31A  H12   C12  C13   109.63  3.000
 31A  H12   C12  C16   108.05  3.000
 31A  C13   C12  C16   110.19  3.000
 31A  H12   C12  O2    109.61  3.000
 31A  C13   C12  O2    111.93  3.000
 31A  C16   C12  O2    107.34  3.000
 31A  H162  C16  H161  107.61  3.000
 31A  H162  C16  C15   110.04  3.000
 31A  H161  C16  C15   109.55  3.000
 31A  H162  C16  C12   110.35  3.000
 31A  H161  C16  C12   109.55  3.000
 31A  C15   C16  C12   109.70  3.000
 31A  H152  C15  H151  106.55  3.000
 31A  H152  C15  N2    108.05  3.000
 31A  H151  C15  N2    108.96  3.000
 31A  H152  C15  C16   109.26  3.000
 31A  H151  C15  C16   109.76  3.000
 31A  N2    C15  C16   113.98  3.000
 31A  H2    N2   C14   108.96  3.000
 31A  H2    N2   C15   108.96  3.000
 31A  C14   N2   C15   111.58  3.000
 31A  H142  C14  H141  106.55  3.000
 31A  H142  C14  C13   109.13  3.000
 31A  H141  C14  C13   109.78  3.000
 31A  H142  C14  N2    108.13  3.000
 31A  H141  C14  N2    109.00  3.000
 31A  C13   C14  N2    113.98  3.000
 31A  H132  C13  H131  107.14  3.000
 31A  H132  C13  C14   109.78  3.000
 31A  H131  C13  C14   109.48  3.000
 31A  H132  C13  C12   109.02  3.000
 31A  H131  C13  C12   111.69  3.000
 31A  C14   C13  C12   109.68  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
 31A  CONST_01  C5    C6   C8   C2      0.00   0.0  0
 31A  CONST_02  C5    C4   C3   C2      0.00   0.0  0
 31A  CONST_03  C4    C3   C2   C8      0.00   0.0  0
 31A  CONST_04  C4    C5   C6   C8      0.00   0.0  0
 31A  CONST_05  C3    C2   C8   C6      0.00   0.0  0
 31A  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 31A  CONST_07  C18   C19  C20  C10     0.00   0.0  0
 31A  CONST_08  C18   C17  C11  C10     0.00   0.0  0
 31A  CONST_09  C17   C11  C10  C20     0.00   0.0  0
 31A  CONST_10  C17   C18  C19  C20     0.00   0.0  0
 31A  CONST_11  C11   C10  C20  C19     0.00   0.0  0
 31A  CONST_12  C11   C17  C18  C19     0.00   0.0  0
 31A  CONST_13  C19   C20  C10  C9    180.00   0.0  0
 31A  CONST_14  C17   C11  C10  C9    180.00   0.0  0
 31A  CONST_15  C6    C8   C2   C1    180.00   0.0  0
 31A  CONST_16  C4    C3   C2   C1    180.00   0.0  0
 31A  CONST_17  O     C6   C8   C2    180.00   0.0  0
 31A  CONST_18  C4    C5   C6   O     180.00   0.0  0
 31A  CONST_19  O2    C11  C10  C20   180.00   0.0  0
 31A  CONST_20  O2    C11  C17  C18   180.00   0.0  0
 31A  CONST_21  H4    C4   C3   C2    180.00   0.0  0
 31A  CONST_22  H3    C3   C2   C8    180.00   0.0  0
 31A  CONST_23  H5    C5   C6   C8    180.00   0.0  0
 31A  CONST_24  H8    C8   C6   C5    180.00   0.0  0
 31A  CONST_25  H19   C19  C20  C10   180.00   0.0  0
 31A  CONST_26  H17   C17  C11  C10   180.00   0.0  0
 31A  CONST_27  H18   C18  C19  C20   180.00   0.0  0
 31A  CONST_28  H20   C20  C19  C18   180.00   0.0  0
 31A  CONST_29  C10   C9   N1   C     180.00   0.0  0
 31A  CONST_30  H1    N1   C9   C10     0.00   0.0  0
 31A  CONST_31  C     N1   C9   O1      0.00   0.0  0
 31A  CONST_32  C1    C    N1   C9    180.00   0.0  0
 31A  CONST_33  N     C    N1   C9      0.00   0.0  0
 31A  CONST_34  H     N    C    N1    180.00   0.0  0
 31A  Var_01    N2    C15  C16  C12    54.99  30.0  1
 31A  Var_02    N2    C14  C13  C12   -54.90  30.0  1
 31A  Var_03    C14   N2   C15  C16   -53.40  30.0  1
 31A  Var_04    C13   C14  N2   C15    53.38  30.0  1
 31A  Var_05    C20   C10  C9   O1   -121.58  30.0  2
 31A  Var_06    C8    C2   C1   C      91.14  30.0  2
 31A  Var_07    C5    C6   O    C7      0.54  30.0  2
 31A  Var_08    C2    C1   C    N1    176.37  30.0  3
 31A  Var_09    H71C  C7   O    C6     61.39  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 31A  chir_01  C12  O2  C16  C13  positiv

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
 31A  plan-1  C1   0.020
 31A  plan-1  C2   0.020
 31A  plan-1  C8   0.020
 31A  plan-1  C6   0.020
 31A  plan-1  O    0.020
 31A  plan-1  C5   0.020
 31A  plan-1  C4   0.020
 31A  plan-1  C3   0.020
 31A  plan-1  H8   0.020
 31A  plan-1  H3   0.020
 31A  plan-1  H5   0.020
 31A  plan-1  H4   0.020
 31A  plan-2  C9   0.020
 31A  plan-2  C10  0.020
 31A  plan-2  C20  0.020
 31A  plan-2  C19  0.020
 31A  plan-2  C18  0.020
 31A  plan-2  C17  0.020
 31A  plan-2  C11  0.020
 31A  plan-2  O2   0.020
 31A  plan-2  H20  0.020
 31A  plan-2  H19  0.020
 31A  plan-2  H18  0.020
 31A  plan-2  H17  0.020
 31A  plan-3  O1   0.020
 31A  plan-3  C9   0.020
 31A  plan-3  N1   0.020
 31A  plan-3  C    0.020
 31A  plan-3  C1   0.020
 31A  plan-3  N    0.020
 31A  plan-3  C10  0.020
 31A  plan-3  H1   0.020
 31A  plan-3  H    0.020

