# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:01:03 2021
#   Inital geometry file: a 74 line input string
#   Ligand name: ~{N}-(3-oxidanyl-4-propyl-phenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccc(NC(C)=O)cc1O
#
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
 SLV  SLV  ~{N}-(3-oxidanyl-4-propyl-phenyl)ethanamide  ligand  29  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SLV
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
 SLV  C4   C  CR16  0  -0.298  41.8400  94.6446   9.1938
 SLV  C5   C  CR16  0  -0.360  43.0223  94.8777   8.5166
 SLV  C6   C  CR6   0   0.369  43.1827  96.0554   7.7829
 SLV  C8   C  CH3   0  -0.782  46.1975  97.0323   5.7351
 SLV  C10  C  CR6   0   0.327  40.9658  96.7256   8.4501
 SLV  N    N  NH1   0  -0.737  44.4006  96.2216   7.1166
 SLV  C    C  CH3   0  -0.665  37.0945  94.4174   9.6204
 SLV  O    O  O     0  -0.475  44.1632  98.2331   6.0781
 SLV  C1   C  CH2   0  -0.412  38.4099  94.7104   8.9145
 SLV  C3   C  CR6   0   0.012  40.7823  95.5481   9.1808
 SLV  C9   C  CR16  0  -0.413  42.1463  96.9836   7.7571
 SLV  O1   O  OH1   0  -0.629  40.0149  97.6832   8.3671
 SLV  H1   H  HCR6  0   0.253  41.7345  93.7243   9.7564
 SLV  H2   H  HCR6  0   0.264  43.8197  94.1460   8.5565
 SLV  H3   H  HCH3  0   0.270  46.7864  97.9400   5.8561
 SLV  H4   H  HCH3  0   0.254  46.7442  96.2010   6.1763
 SLV  H5   H  HCH3  0   0.274  46.1016  96.8457   4.6647
 SLV  H6   H  HNH1  0   0.414  45.0499  95.4600   7.2380
 SLV  H7   H  HCH3  0   0.231  36.3531  94.0224   8.9254
 SLV  H8   H  HCH3  0   0.221  37.2301  93.6808  10.4142
 SLV  H9   H  HCH3  0   0.220  36.6774  95.3182  10.0735
 SLV  H10  H  HCH2  0   0.228  38.7821  93.8031   8.4320
 SLV  H11  H  HCH2  0   0.219  38.2445  95.4327   8.1103
 SLV  H12  H  HCH2  0   0.235  39.0987  96.1052  10.4161
 SLV  H13  H  HCH2  0   0.258  39.6656  94.4818  10.6452
 SLV  H14  H  HCR6  0   0.283  42.2339  97.9075   7.2080
 SLV  H15  H  HOH1  0   0.476  39.2695  97.4785   8.9414
 SLV  C2   C  CH2   0  -0.550  39.4845  95.2333   9.8734
 SLV  C7   C  C     0   0.513  44.8245  97.2384   6.3229

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
 SLV  C8   C7   single    1.508  0.020  1.508
 SLV  O    C7   double    1.219  0.020  1.219
 SLV  C7   N    single    1.358  0.020  1.358
 SLV  N    C6   single    1.398  0.020  1.398
 SLV  C6   C9   aromatic  1.392  0.020  1.392
 SLV  C6   C5   aromatic  1.397  0.020  1.397
 SLV  C9   C10  aromatic  1.393  0.020  1.393
 SLV  C10  O1   single    1.352  0.020  1.352
 SLV  C10  C3   aromatic  1.398  0.020  1.398
 SLV  C5   C4   aromatic  1.382  0.020  1.382
 SLV  C1   C    single    1.521  0.020  1.521
 SLV  C1   C2   single    1.532  0.020  1.532
 SLV  C3   C4   aromatic  1.391  0.020  1.391
 SLV  C3   C2   single    1.504  0.020  1.504
 SLV  C4   H1   single    0.930  0.020  1.080
 SLV  C5   H2   single    0.930  0.020  1.080
 SLV  C8   H3   single    0.970  0.020  1.090
 SLV  C8   H4   single    0.970  0.020  1.090
 SLV  C8   H5   single    0.970  0.020  1.090
 SLV  N    H6   single    0.860  0.020  1.020
 SLV  C    H7   single    0.970  0.020  1.090
 SLV  C    H8   single    0.970  0.020  1.090
 SLV  C    H9   single    0.970  0.020  1.090
 SLV  C1   H10  single    0.970  0.020  1.090
 SLV  C1   H11  single    0.970  0.020  1.090
 SLV  C2   H12  single    0.970  0.020  1.090
 SLV  C2   H13  single    0.970  0.020  1.090
 SLV  C9   H14  single    0.930  0.020  1.080
 SLV  O1   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
 SLV  H1   C4   C3   118.84  3.000
 SLV  H1   C4   C5   118.73  3.000
 SLV  C3   C4   C5   122.43  3.000
 SLV  H2   C5   C6   120.30  3.000
 SLV  H2   C5   C4   119.85  3.000
 SLV  C6   C5   C4   119.85  3.000
 SLV  C9   C6   N    124.10  3.000
 SLV  C9   C6   C5   119.12  3.000
 SLV  N    C6   C5   116.78  3.000
 SLV  H5   C8   H4   108.14  3.000
 SLV  H5   C8   H3   107.41  3.000
 SLV  H4   C8   H3   108.67  3.000
 SLV  H5   C8   C7   109.02  3.000
 SLV  H4   C8   C7   113.81  3.000
 SLV  H3   C8   C7   109.59  3.000
 SLV  O1   C10  C9   115.74  3.000
 SLV  O1   C10  C3   122.44  3.000
 SLV  C9   C10  C3   121.82  3.000
 SLV  H6   N    C7   115.79  3.000
 SLV  H6   N    C6   114.44  3.000
 SLV  C7   N    C6   129.76  3.000
 SLV  H9   C    H8   107.62  3.000
 SLV  H9   C    H7   107.68  3.000
 SLV  H8   C    H7   107.68  3.000
 SLV  H9   C    C1   111.35  3.000
 SLV  H8   C    C1   111.11  3.000
 SLV  H7   C    C1   111.22  3.000
 SLV  H11  C1   H10  105.97  3.000
 SLV  H11  C1   C2   109.93  3.000
 SLV  H10  C1   C2   108.71  3.000
 SLV  H11  C1   C    109.74  3.000
 SLV  H10  C1   C    109.84  3.000
 SLV  C2   C1   C    112.45  3.000
 SLV  C2   C3   C10  122.02  3.000
 SLV  C2   C3   C4   121.05  3.000
 SLV  C10  C3   C4   116.88  3.000
 SLV  H14  C9   C10  118.74  3.000
 SLV  H14  C9   C6   121.36  3.000
 SLV  C10  C9   C6   119.90  3.000
 SLV  H15  O1   C10  110.93  3.000
 SLV  H13  C2   H12  104.80  3.000
 SLV  H13  C2   C3   109.04  3.000
 SLV  H12  C2   C3   111.40  3.000
 SLV  H13  C2   C1   108.88  3.000
 SLV  H12  C2   C1   109.52  3.000
 SLV  C3   C2   C1   112.85  3.000
 SLV  O    C7   N    123.99  3.000
 SLV  N    C7   C8   114.20  3.000
 SLV  O    C7   C8   121.81  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
 SLV  CONST_01  C9   C6   C5  C4      0.00   0.0  0
 SLV  CONST_02  C9   C10  C3  C4      0.00   0.0  0
 SLV  CONST_03  C10  C9   C6  C5      0.00   0.0  0
 SLV  CONST_04  C10  C3   C4  C5      0.00   0.0  0
 SLV  CONST_05  C3   C10  C9  C6      0.00   0.0  0
 SLV  CONST_06  C3   C4   C5  C6      0.00   0.0  0
 SLV  CONST_07  N    C6   C5  C4    180.00   0.0  0
 SLV  CONST_08  O1   C10  C3  C4    180.00   0.0  0
 SLV  CONST_09  C2   C3   C4  C5    180.00   0.0  0
 SLV  CONST_10  O1   C10  C9  C6    180.00   0.0  0
 SLV  CONST_11  N    C6   C9  C10   180.00   0.0  0
 SLV  CONST_12  C9   C10  C3  C2    180.00   0.0  0
 SLV  CONST_13  H14  C9   C6  C5    180.00   0.0  0
 SLV  CONST_14  H1   C4   C5  C6    180.00   0.0  0
 SLV  CONST_15  H2   C5   C4  C3    180.00   0.0  0
 SLV  CONST_16  C7   N    C6  C5    180.00   0.0  0
 SLV  CONST_17  C9   C6   N   C7      0.00   0.0  0
 SLV  CONST_18  H6   N    C6  C5      0.00   0.0  0
 SLV  CONST_19  C8   C7   N   C6    180.00   0.0  0
 SLV  CONST_20  O    C7   N   C6      0.00   0.0  0
 SLV  Var_01    C1   C2   C3  C4    -98.53  30.0  2
 SLV  Var_02    C3   C2   C1  C    -179.03  30.0  3
 SLV  Var_03    H3   C8   C7  N    -133.44  30.0  3
 SLV  Var_04    H7   C    C1  C2   -178.52  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
 SLV  plan-1  C4   0.020
 SLV  plan-1  C5   0.020
 SLV  plan-1  C6   0.020
 SLV  plan-1  C10  0.020
 SLV  plan-1  N    0.020
 SLV  plan-1  C3   0.020
 SLV  plan-1  C9   0.020
 SLV  plan-1  O1   0.020
 SLV  plan-1  H1   0.020
 SLV  plan-1  H2   0.020
 SLV  plan-1  H14  0.020
 SLV  plan-1  C2   0.020
 SLV  plan-2  C6   0.020
 SLV  plan-2  C8   0.020
 SLV  plan-2  N    0.020
 SLV  plan-2  O    0.020
 SLV  plan-2  H6   0.020
 SLV  plan-2  C7   0.020

