# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:26:11 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O
#
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
 Y12  Y12  '4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate'  ligand  48  27  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y12
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
 Y12  C2    C  CR16  0  -0.271   -9.6394  -0.4516  -0.2263
 Y12  C3    C  CR16  0  -0.240   -9.0586  -0.2891   1.0248
 Y12  C4    C  CR16  0  -0.305   -7.7729   0.2239   1.1345
 Y12  C5    C  CR6   0   0.123   -7.0486   0.5841   0.0003
 Y12  C7    C  CH2   0  -0.564   -5.6392   1.0936   0.1181
 Y12  C8    C  CH2   0  -0.229   -4.6435  -0.0601   0.0811
 Y12  N9    N  NH1   0  -0.669   -3.2866   0.4351   0.1668
 Y12  C10   C  C     0   0.580   -2.2239  -0.3844   0.1944
 Y12  O27   O  O     0  -0.503   -2.3366  -1.6055   0.1695
 Y12  C11   C  C1    0  -0.425   -0.9121   0.3038   0.2568
 Y12  C12   C  C1    0  -0.229    0.2211  -0.4020   0.2767
 Y12  C13   C  CR6   0   0.154    1.5821   0.1234   0.3324
 Y12  C18   C  CR16  0  -0.380    2.6377  -0.7886   0.3054
 Y12  C17   C  CR6   0   0.345    3.9488  -0.3529   0.3569
 Y12  O23   O  O2    0  -0.489    5.0069  -1.2228   0.3883
 Y12  C24   C  C     0   0.550    5.2530  -2.0081  -0.6927
 Y12  O26   O  O     0  -0.405    4.5317  -2.0454  -1.6459
 Y12  C25   C  CH3   0  -0.773    6.5160  -2.7812  -0.4958
 Y12  C16   C  CR6   0   0.321    4.2259   1.0045   0.4475
 Y12  O19   O  O2    0  -0.479    5.5142   1.4489   0.5994
 Y12  C20   C  C     0   0.547    6.3845   1.3074  -0.4276
 Y12  O22   O  O     0  -0.416    6.0574   0.8623  -1.4910
 Y12  C21   C  CH3   0  -0.775    7.7474   1.7732  -0.0330
 Y12  C15   C  CR16  0  -0.307    3.1877   1.9223   0.4765
 Y12  C14   C  CR16  0  -0.320    1.8776   1.4865   0.4161
 Y12  C6    C  CR16  0  -0.304   -7.6418   0.4184  -1.2491
 Y12  C1    C  CR16  0  -0.240   -8.9269  -0.0948  -1.3639
 Y12  H2    H  HCR6  0   0.255  -10.6414  -0.8514  -0.3146
 Y12  H3    H  HCR6  0   0.254   -9.6078  -0.5582   1.9181
 Y12  H4    H  HCR6  0   0.249   -7.3282   0.3518   2.1146
 Y12  H71   H  HCH2  0   0.259   -5.5185   1.6501   1.0512
 Y12  H72   H  HCH2  0   0.258   -5.4255   1.7875  -0.6993
 Y12  H81   H  HCH2  0   0.241   -4.7754  -0.6335  -0.8412
 Y12  H82   H  HCH2  0   0.242   -4.8407  -0.7454   0.9098
 Y12  HN9   H  HNH1  0   0.406   -3.1406   1.4320   0.1697
 Y12  H11   H  H     0   0.274   -0.9092   1.3881   0.2791
 Y12  H12   H  H     0   0.264    0.1422  -1.4844   0.2472
 Y12  H18   H  HCR6  0   0.284    2.4289  -1.8498   0.2619
 Y12  H251  H  HCH3  0   0.279    6.5043  -3.3034   0.4604
 Y12  H252  H  HCH3  0   0.270    6.6480  -3.4994  -1.2996
 Y12  H253  H  HCH3  0   0.277    7.3710  -2.1036  -0.4856
 Y12  H211  H  HCH3  0   0.271    8.4288   1.7024  -0.8752
 Y12  H212  H  HCH3  0   0.282    7.7130   2.8038   0.3201
 Y12  H213  H  HCH3  0   0.282    8.1270   1.1624   0.7870
 Y12  H15   H  HCR6  0   0.286    3.4115   2.9782   0.5538
 Y12  H14   H  HCR6  0   0.269    1.0849   2.2216   0.4401
 Y12  H6    H  HCR6  0   0.248   -7.0952   0.6967  -2.1428
 Y12  H1    H  HCR6  0   0.254   -9.3726  -0.2152  -2.3430

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
 Y12  C2   C3    aromatic  1.389  0.020  1.389
 Y12  C2   C1    aromatic  1.389  0.020  1.389
 Y12  C2   H2    single    0.930  0.020  1.080
 Y12  C3   C4    aromatic  1.389  0.020  1.389
 Y12  C3   H3    single    0.930  0.020  1.080
 Y12  C4   C5    aromatic  1.393  0.020  1.393
 Y12  C4   H4    single    0.930  0.020  1.080
 Y12  C5   C7    single    1.503  0.020  1.503
 Y12  C5   C6    aromatic  1.393  0.020  1.393
 Y12  C7   C8    single    1.524  0.020  1.524
 Y12  C7   H71   single    0.970  0.020  1.090
 Y12  C7   H72   single    0.970  0.020  1.090
 Y12  C8   N9    single    1.447  0.020  1.447
 Y12  C8   H81   single    0.970  0.020  1.090
 Y12  C8   H82   single    0.970  0.020  1.090
 Y12  N9   C10   single    1.342  0.020  1.342
 Y12  N9   HN9   single    0.860  0.020  1.020
 Y12  C10  O27   double    1.227  0.020  1.227
 Y12  C10  C11   single    1.483  0.020  1.483
 Y12  C11  C12   double    1.335  0.020  1.335
 Y12  C11  H11   single    0.930  0.020  1.080
 Y12  C12  C13   single    1.460  0.020  1.460
 Y12  C12  H12   single    0.930  0.020  1.080
 Y12  C13  C18   aromatic  1.395  0.020  1.395
 Y12  C13  C14   aromatic  1.397  0.020  1.397
 Y12  C18  C17   aromatic  1.383  0.020  1.383
 Y12  C18  H18   single    0.930  0.020  1.080
 Y12  C17  O23   single    1.370  0.020  1.370
 Y12  C17  C16   aromatic  1.388  0.020  1.388
 Y12  O23  C24   single    1.359  0.020  1.359
 Y12  C24  O26   double    1.196  0.020  1.196
 Y12  C24  C25   single    1.494  0.020  1.494
 Y12  C25  H251  single    0.970  0.020  1.090
 Y12  C25  H252  single    0.970  0.020  1.090
 Y12  C25  H253  single    0.970  0.020  1.090
 Y12  C16  O19   single    1.371  0.020  1.371
 Y12  C16  C15   aromatic  1.386  0.020  1.386
 Y12  O19  C20   single    1.354  0.020  1.354
 Y12  C20  O22   double    1.198  0.020  1.198
 Y12  C20  C21   single    1.493  0.020  1.493
 Y12  C21  H211  single    0.970  0.020  1.090
 Y12  C21  H212  single    0.970  0.020  1.090
 Y12  C21  H213  single    0.970  0.020  1.090
 Y12  C15  C14   aromatic  1.382  0.020  1.382
 Y12  C15  H15   single    0.930  0.020  1.080
 Y12  C14  H14   single    0.930  0.020  1.080
 Y12  C6   C1    aromatic  1.389  0.020  1.389
 Y12  C6   H6    single    0.930  0.020  1.080
 Y12  C1   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
 Y12  H2    C2   C1    120.19  3.000
 Y12  H2    C2   C3    120.25  3.000
 Y12  C1    C2   C3    119.55  3.000
 Y12  H3    C3   C4    119.76  3.000
 Y12  H3    C3   C2    120.14  3.000
 Y12  C4    C3   C2    120.10  3.000
 Y12  H4    C4   C5    119.50  3.000
 Y12  H4    C4   C3    119.66  3.000
 Y12  C5    C4   C3    120.84  3.000
 Y12  C6    C5   C7    120.65  3.000
 Y12  C6    C5   C4    118.56  3.000
 Y12  C7    C5   C4    120.75  3.000
 Y12  H72   C7   H71   107.07  3.000
 Y12  H72   C7   C8    109.55  3.000
 Y12  H71   C7   C8    109.50  3.000
 Y12  H72   C7   C5    109.86  3.000
 Y12  H71   C7   C5    110.05  3.000
 Y12  C8    C7   C5    110.73  3.000
 Y12  H82   C8   H81   106.78  3.000
 Y12  H82   C8   N9    109.81  3.000
 Y12  H81   C8   N9    110.02  3.000
 Y12  H82   C8   C7    109.77  3.000
 Y12  H81   C8   C7    109.78  3.000
 Y12  N9    C8   C7    110.61  3.000
 Y12  HN9   N9   C10   119.29  3.000
 Y12  HN9   N9   C8    118.34  3.000
 Y12  C10   N9   C8    122.32  3.000
 Y12  C11   C10  O27   122.97  3.000
 Y12  C11   C10  N9    114.71  3.000
 Y12  O27   C10  N9    122.32  3.000
 Y12  H11   C11  C12   121.73  3.000
 Y12  H11   C11  C10   117.86  3.000
 Y12  C12   C11  C10   120.41  3.000
 Y12  H12   C12  C13   115.31  3.000
 Y12  H12   C12  C11   117.71  3.000
 Y12  C13   C12  C11   126.98  3.000
 Y12  C14   C13  C18   118.61  3.000
 Y12  C14   C13  C12   123.40  3.000
 Y12  C18   C13  C12   117.99  3.000
 Y12  H18   C18  C17   119.56  3.000
 Y12  H18   C18  C13   119.71  3.000
 Y12  C17   C18  C13   120.72  3.000
 Y12  C16   C17  O23   117.72  3.000
 Y12  C16   C17  C18   119.99  3.000
 Y12  O23   C17  C18   122.22  3.000
 Y12  C24   O23  C17   119.25  3.000
 Y12  C25   C24  O26   126.79  3.000
 Y12  C25   C24  O23   110.33  3.000
 Y12  O26   C24  O23   122.88  3.000
 Y12  H253  C25  H252  108.82  3.000
 Y12  H253  C25  H251  107.33  3.000
 Y12  H252  C25  H251  109.50  3.000
 Y12  H253  C25  C24   110.03  3.000
 Y12  H252  C25  C24   110.33  3.000
 Y12  H251  C25  C24   110.77  3.000
 Y12  C15   C16  O19   119.13  3.000
 Y12  C15   C16  C17   119.95  3.000
 Y12  O19   C16  C17   120.77  3.000
 Y12  C20   O19  C16   119.09  3.000
 Y12  C21   C20  O22   126.83  3.000
 Y12  C21   C20  O19   110.72  3.000
 Y12  O22   C20  O19   122.45  3.000
 Y12  H213  C21  H212  107.27  3.000
 Y12  H213  C21  H211  109.16  3.000
 Y12  H212  C21  H211  109.44  3.000
 Y12  H213  C21  C20   109.97  3.000
 Y12  H212  C21  C20   110.59  3.000
 Y12  H211  C21  C20   110.33  3.000
 Y12  H15   C15  C14   120.45  3.000
 Y12  H15   C15  C16   119.52  3.000
 Y12  C14   C15  C16   120.03  3.000
 Y12  H14   C14  C15   118.66  3.000
 Y12  H14   C14  C13   120.63  3.000
 Y12  C15   C14  C13   120.71  3.000
 Y12  H6    C6   C1    119.57  3.000
 Y12  H6    C6   C5    119.62  3.000
 Y12  C1    C6   C5    120.81  3.000
 Y12  H1    C1   C6    119.80  3.000
 Y12  H1    C1   C2    120.07  3.000
 Y12  C6    C1   C2    120.13  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
 Y12  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 Y12  CONST_02  C5    C6   C1   C2      0.00   0.0  0
 Y12  CONST_03  C6    C1   C2   C3      0.00   0.0  0
 Y12  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 Y12  CONST_05  C1    C2   C3   C4      0.00   0.0  0
 Y12  CONST_06  C1    C6   C5   C4      0.00   0.0  0
 Y12  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 Y12  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 Y12  CONST_09  C15   C14  C13  C18     0.00   0.0  0
 Y12  CONST_10  C15   C16  C17  C18     0.00   0.0  0
 Y12  CONST_11  C14   C13  C18  C17     0.00   0.0  0
 Y12  CONST_12  C14   C15  C16  C17     0.00   0.0  0
 Y12  CONST_13  C7    C5   C4   C3    180.00   0.0  0
 Y12  CONST_14  C1    C6   C5   C7    180.00   0.0  0
 Y12  CONST_15  C17   C18  C13  C12   180.00   0.0  0
 Y12  CONST_16  C15   C14  C13  C12   180.00   0.0  0
 Y12  CONST_17  O23   C17  C18  C13   180.00   0.0  0
 Y12  CONST_18  O19   C16  C17  C18   180.00   0.0  0
 Y12  CONST_19  C15   C16  C17  O23   180.00   0.0  0
 Y12  CONST_20  C14   C15  C16  O19   180.00   0.0  0
 Y12  CONST_21  H4    C4   C3   C2    180.00   0.0  0
 Y12  CONST_22  H6    C6   C1   C2    180.00   0.0  0
 Y12  CONST_23  H1    C1   C2   C3    180.00   0.0  0
 Y12  CONST_24  H2    C2   C3   C4    180.00   0.0  0
 Y12  CONST_25  H3    C3   C4   C5    180.00   0.0  0
 Y12  CONST_26  H15   C15  C14  C13   180.00   0.0  0
 Y12  CONST_27  H14   C14  C13  C18   180.00   0.0  0
 Y12  CONST_28  H18   C18  C17  C16   180.00   0.0  0
 Y12  CONST_29  O27   C10  N9   C8      0.00   0.0  0
 Y12  CONST_30  C11   C10  N9   C8    180.00   0.0  0
 Y12  CONST_31  HN9   N9   C10  O27   180.00   0.0  0
 Y12  Var_01    C8    C7   C5   C4     88.76  30.0  2
 Y12  Var_02    C18   C13  C12  C11  -178.16  30.0  2
 Y12  Var_03    C16   C17  O23  C24  -117.25  30.0  3
 Y12  Var_04    C15   C16  O19  C20  -115.62  30.0  1
 Y12  Var_05    C13   C12  C11  C10   179.80   0.0  2
 Y12  Var_06    N9    C8   C7   C5    178.82  30.0  3
 Y12  Var_07    O26   C24  O23  C17    -5.31  30.0  3
 Y12  Var_08    O22   C20  O19  C16     3.49  30.0  3
 Y12  Var_09    C10   N9   C8   C7    177.99  30.0  3
 Y12  Var_10    C12   C11  C10  N9   -179.38  30.0  2
 Y12  Var_11    H251  C25  C24  O23    51.45  30.0  3
 Y12  Var_12    H211  C21  C20  O19  -177.25  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
 Y12  plan-1  C2   0.020
 Y12  plan-1  C3   0.020
 Y12  plan-1  C4   0.020
 Y12  plan-1  C5   0.020
 Y12  plan-1  C7   0.020
 Y12  plan-1  C6   0.020
 Y12  plan-1  C1   0.020
 Y12  plan-1  H2   0.020
 Y12  plan-1  H3   0.020
 Y12  plan-1  H4   0.020
 Y12  plan-1  H6   0.020
 Y12  plan-1  H1   0.020
 Y12  plan-2  C12  0.020
 Y12  plan-2  C13  0.020
 Y12  plan-2  C18  0.020
 Y12  plan-2  C17  0.020
 Y12  plan-2  O23  0.020
 Y12  plan-2  C16  0.020
 Y12  plan-2  O19  0.020
 Y12  plan-2  C15  0.020
 Y12  plan-2  C14  0.020
 Y12  plan-2  H18  0.020
 Y12  plan-2  H15  0.020
 Y12  plan-2  H14  0.020
 Y12  plan-3  C8   0.020
 Y12  plan-3  N9   0.020
 Y12  plan-3  C10  0.020
 Y12  plan-3  O27  0.020
 Y12  plan-3  C11  0.020
 Y12  plan-3  HN9  0.020
 Y12  plan-4  C10  0.020
 Y12  plan-4  C11  0.020
 Y12  plan-4  C12  0.020
 Y12  plan-4  C13  0.020
 Y12  plan-4  H11  0.020
 Y12  plan-4  H12  0.020
 Y12  plan-5  O23  0.020
 Y12  plan-5  C24  0.020
 Y12  plan-5  O26  0.020
 Y12  plan-5  C25  0.020
 Y12  plan-6  O19  0.020
 Y12  plan-6  C20  0.020
 Y12  plan-6  O22  0.020
 Y12  plan-6  C21  0.020

