# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:58:36 2021
#   Inital geometry file: a 88 line input string
#   Ligand name: ~{N}-(4-hydroxyphenyl)-3-phenyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(NC(=O)CCc2ccccc2)cc1
#
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
 N0E  N0E  ~{N}-(4-hydroxyphenyl)-3-phenyl-propanamide  ligand  33  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N0E
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
 N0E  N1   N  NH1   0  -0.745   -9.8668   -6.6788  91.9920
 N0E  C4   C  CR6   0   0.128   -9.3625  -11.4609  92.5809
 N0E  C5   C  CR16  0  -0.305   -8.0026  -11.6873  92.3751
 N0E  C6   C  CR16  0  -0.240   -7.5551  -12.8805  91.8247
 N0E  C7   C  CH2   0  -0.506   -9.8484  -10.1511  93.1365
 N0E  C8   C  CH2   0  -0.582   -9.9176   -9.0839  92.0443
 N0E  C10  C  CR6   0   0.345  -10.1377   -5.3157  92.1825
 N0E  C13  C  CR6   0   0.339  -10.5221   -2.5438  92.4226
 N0E  C15  C  CR16  0  -0.335   -9.2856   -4.4097  91.5469
 N0E  C1   C  CR16  0  -0.273   -8.4640  -13.8698  91.4699
 N0E  C2   C  CR16  0  -0.239   -9.8210  -13.6561  91.6709
 N0E  C3   C  CR16  0  -0.313  -10.2636  -12.4598  92.2210
 N0E  C9   C  C     0   0.554  -10.4527   -7.7618  92.5537
 N0E  O1   O  O     0  -0.479  -11.3478   -7.7021  93.3809
 N0E  C11  C  CR16  0  -0.302  -11.1898   -4.8108  92.9435
 N0E  C12  C  CR16  0  -0.371  -11.3738   -3.4386  93.0584
 N0E  C14  C  CR16  0  -0.324   -9.4703   -3.0451  91.6601
 N0E  O2   O  OH1   0  -0.636  -10.6636   -1.2034  92.5059
 N0E  H1   H  HNH1  0   0.413   -9.1139   -6.8687  91.3485
 N0E  H2   H  HCR6  0   0.246   -7.2847  -10.9229  92.6517
 N0E  H3   H  HCR6  0   0.254   -6.4949  -13.0401  91.6747
 N0E  H4   H  HCH2  0   0.254   -9.1804   -9.8120  93.9323
 N0E  H5   H  HCH2  0   0.253  -10.8347  -10.2811  93.5836
 N0E  H6   H  HCH2  0   0.283  -10.5866   -9.4217  91.2457
 N0E  H7   H  HCH2  0   0.264   -8.9353   -8.9577  91.5838
 N0E  H8   H  HCR6  0   0.271   -8.4577   -4.7780  90.9518
 N0E  H9   H  HCR6  0   0.254   -8.1158  -14.8012  91.0428
 N0E  H10  H  HCR6  0   0.253  -10.5375  -14.4218  91.4016
 N0E  H11  H  HCR6  0   0.248  -11.3246  -12.3009  92.3770
 N0E  H12  H  HCR6  0   0.281  -11.8749   -5.4686  93.4521
 N0E  H13  H  HCR6  0   0.272  -12.2026   -3.0724  93.6543
 N0E  H14  H  HCR6  0   0.267   -8.7941   -2.3664  91.1558
 N0E  H15  H  HOH1  0   0.473  -11.4188   -0.9818  93.0613

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
 N0E  C1   C2   aromatic  1.388  0.020  1.388
 N0E  C1   C6   aromatic  1.390  0.020  1.390
 N0E  C2   C3   aromatic  1.389  0.020  1.389
 N0E  C15  C14  aromatic  1.382  0.020  1.382
 N0E  C15  C10  aromatic  1.397  0.020  1.397
 N0E  N1   C10  single    1.403  0.020  1.403
 N0E  N1   C9   single    1.353  0.020  1.353
 N0E  C6   C5   aromatic  1.388  0.020  1.388
 N0E  C8   C9   single    1.514  0.020  1.514
 N0E  C8   C7   single    1.529  0.020  1.529
 N0E  C14  C13  aromatic  1.392  0.020  1.392
 N0E  C10  C11  aromatic  1.393  0.020  1.393
 N0E  C3   C4   aromatic  1.393  0.020  1.393
 N0E  C5   C4   aromatic  1.394  0.020  1.394
 N0E  C4   C7   single    1.503  0.020  1.503
 N0E  C13  O2   single    1.350  0.020  1.350
 N0E  C13  C12  aromatic  1.389  0.020  1.389
 N0E  C11  C12  aromatic  1.389  0.020  1.389
 N0E  C9   O1   double    1.220  0.020  1.220
 N0E  N1   H1   single    0.860  0.020  1.020
 N0E  C5   H2   single    0.930  0.020  1.080
 N0E  C6   H3   single    0.930  0.020  1.080
 N0E  C7   H4   single    0.970  0.020  1.090
 N0E  C7   H5   single    0.970  0.020  1.090
 N0E  C8   H6   single    0.970  0.020  1.090
 N0E  C8   H7   single    0.970  0.020  1.090
 N0E  C15  H8   single    0.930  0.020  1.080
 N0E  C1   H9   single    0.930  0.020  1.080
 N0E  C2   H10  single    0.930  0.020  1.080
 N0E  C3   H11  single    0.930  0.020  1.080
 N0E  C11  H12  single    0.930  0.020  1.080
 N0E  C12  H13  single    0.930  0.020  1.080
 N0E  C14  H14  single    0.930  0.020  1.080
 N0E  O2   H15  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
 N0E  H1   N1   C9   115.93  3.000
 N0E  H1   N1   C10  114.45  3.000
 N0E  C9   N1   C10  129.61  3.000
 N0E  C3   C4   C7   120.75  3.000
 N0E  C7   C4   C5   120.76  3.000
 N0E  C3   C4   C5   118.46  3.000
 N0E  H2   C5   C6   119.58  3.000
 N0E  H2   C5   C4   119.58  3.000
 N0E  C6   C5   C4   120.84  3.000
 N0E  H3   C6   C1   120.02  3.000
 N0E  H3   C6   C5   119.83  3.000
 N0E  C1   C6   C5   120.15  3.000
 N0E  H5   C7   H4   106.93  3.000
 N0E  H5   C7   C8   109.59  3.000
 N0E  H4   C7   C8   109.35  3.000
 N0E  H5   C7   C4   109.87  3.000
 N0E  H4   C7   C4   109.99  3.000
 N0E  C8   C7   C4   111.03  3.000
 N0E  H7   C8   H6   106.12  3.000
 N0E  H7   C8   C9   111.03  3.000
 N0E  H6   C8   C9   107.38  3.000
 N0E  H7   C8   C7   109.95  3.000
 N0E  H6   C8   C7   109.47  3.000
 N0E  C9   C8   C7   112.65  3.000
 N0E  C11  C10  C15  118.31  3.000
 N0E  C11  C10  N1   124.90  3.000
 N0E  C15  C10  N1   116.79  3.000
 N0E  O2   C13  C14  118.05  3.000
 N0E  O2   C13  C12  123.15  3.000
 N0E  C14  C13  C12  118.80  3.000
 N0E  H8   C15  C14  118.85  3.000
 N0E  H8   C15  C10  119.69  3.000
 N0E  C14  C15  C10  121.45  3.000
 N0E  H9   C1   C2   120.27  3.000
 N0E  H9   C1   C6   120.20  3.000
 N0E  C2   C1   C6   119.52  3.000
 N0E  H10  C2   C3   119.78  3.000
 N0E  H10  C2   C1   120.13  3.000
 N0E  C3   C2   C1   120.09  3.000
 N0E  H11  C3   C2   119.67  3.000
 N0E  H11  C3   C4   119.41  3.000
 N0E  C2   C3   C4   120.92  3.000
 N0E  O1   C9   C8   122.00  3.000
 N0E  O1   C9   N1   124.04  3.000
 N0E  C8   C9   N1   113.95  3.000
 N0E  H12  C11  C12  118.67  3.000
 N0E  H12  C11  C10  121.12  3.000
 N0E  C12  C11  C10  120.21  3.000
 N0E  H13  C12  C11  118.70  3.000
 N0E  H13  C12  C13  120.16  3.000
 N0E  C11  C12  C13  121.14  3.000
 N0E  H14  C14  C15  119.83  3.000
 N0E  H14  C14  C13  120.08  3.000
 N0E  C15  C14  C13  120.09  3.000
 N0E  H15  O2   C13  110.25  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
 N0E  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 N0E  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 N0E  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 N0E  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 N0E  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 N0E  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 N0E  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 N0E  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 N0E  CONST_09  C12  C13  C14  C15    0.00   0.0  0
 N0E  CONST_10  C12  C11  C10  C15    0.00   0.0  0
 N0E  CONST_11  C14  C15  C10  C11    0.00   0.0  0
 N0E  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 N0E  CONST_13  C14  C15  C10  N1   180.00   0.0  0
 N0E  CONST_14  C12  C11  C10  N1   180.00   0.0  0
 N0E  CONST_15  C7   C4   C5   C6   180.00   0.0  0
 N0E  CONST_16  C2   C3   C4   C7   180.00   0.0  0
 N0E  CONST_17  O2   C13  C14  C15  180.00   0.0  0
 N0E  CONST_18  O2   C13  C12  C11  180.00   0.0  0
 N0E  CONST_19  H10  C2   C3   C4   180.00   0.0  0
 N0E  CONST_20  H3   C6   C5   C4   180.00   0.0  0
 N0E  CONST_21  H9   C1   C6   C5   180.00   0.0  0
 N0E  CONST_22  H11  C3   C4   C5   180.00   0.0  0
 N0E  CONST_23  H14  C14  C15  C10  180.00   0.0  0
 N0E  CONST_24  H13  C12  C11  C10  180.00   0.0  0
 N0E  CONST_25  H8   C15  C14  C13  180.00   0.0  0
 N0E  CONST_26  H12  C11  C12  C13  180.00   0.0  0
 N0E  CONST_27  H2   C5   C6   C1   180.00   0.0  0
 N0E  CONST_28  C9   N1   C10  C15  180.00   0.0  0
 N0E  CONST_29  C11  C10  N1   C9     0.00   0.0  0
 N0E  CONST_30  H1   N1   C10  C15    0.00   0.0  0
 N0E  CONST_31  C10  N1   C9   C8   180.00   0.0  0
 N0E  CONST_32  O1   C9   N1   C10    0.00   0.0  0
 N0E  Var_01    C8   C7   C4   C5    80.57  30.0  2
 N0E  Var_02    C9   C8   C7   C4   177.86  30.0  1
 N0E  Var_03    C7   C8   C9   N1   143.65  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
 N0E  plan-1  N1   0.020
 N0E  plan-1  C10  0.020
 N0E  plan-1  C13  0.020
 N0E  plan-1  C15  0.020
 N0E  plan-1  C11  0.020
 N0E  plan-1  C12  0.020
 N0E  plan-1  C14  0.020
 N0E  plan-1  O2   0.020
 N0E  plan-1  H8   0.020
 N0E  plan-1  H12  0.020
 N0E  plan-1  H13  0.020
 N0E  plan-1  H14  0.020
 N0E  plan-2  C4   0.020
 N0E  plan-2  C5   0.020
 N0E  plan-2  C6   0.020
 N0E  plan-2  C7   0.020
 N0E  plan-2  C1   0.020
 N0E  plan-2  C2   0.020
 N0E  plan-2  C3   0.020
 N0E  plan-2  H2   0.020
 N0E  plan-2  H3   0.020
 N0E  plan-2  H9   0.020
 N0E  plan-2  H10  0.020
 N0E  plan-2  H11  0.020
 N0E  plan-3  N1   0.020
 N0E  plan-3  C8   0.020
 N0E  plan-3  C10  0.020
 N0E  plan-3  C9   0.020
 N0E  plan-3  O1   0.020
 N0E  plan-3  H1   0.020

