# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:00:22 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: ~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(C)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
 GVV  GVV  ~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide  ligand  26  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GVV
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
 GVV  N1   N  NH1   0  -0.736  -1.1748  -0.3809  -0.0257
 GVV  C4   C  CR6   0   0.271   0.1692   0.0102  -0.0270
 GVV  C5   C  CR16  0  -0.305   0.6237   1.3230  -0.0605
 GVV  C6   C  CR16  0  -0.322   1.9866   1.6033  -0.0675
 GVV  C7   C  CR6   0   0.092   2.9334   0.5904  -0.0398
 GVV  C8   C  CR16  0  -0.412   2.4786  -0.7274  -0.0059
 GVV  C10  C  CH3   0  -0.723   4.4058   0.8824  -0.0360
 GVV  C1   C  CH3   0  -0.658  -4.8227   0.4145   0.1353
 GVV  C2   C  CH2   0  -0.586  -3.5750  -0.4185  -0.0932
 GVV  C3   C  C     0   0.549  -2.2929   0.3889  -0.0427
 GVV  O1   O  O     0  -0.473  -2.2809   1.6072  -0.0330
 GVV  C9   C  CR6   0   0.300   1.1265  -1.0207   0.0009
 GVV  O2   O  OH1   0  -0.642   0.6509  -2.2858   0.0294
 GVV  H1   H  HNH1  0   0.414  -1.3281  -1.3779  -0.0253
 GVV  H2   H  HCR6  0   0.278  -0.0814   2.1369  -0.0824
 GVV  H3   H  HCR6  0   0.244   2.3039   2.6384  -0.0979
 GVV  H4   H  HCR6  0   0.264   3.1948  -1.5430   0.0131
 GVV  H5   H  HCH3  0   0.245   4.8596   0.6202   0.9218
 GVV  H6   H  HCH3  0   0.243   4.9275   0.3090  -0.8035
 GVV  H7   H  HCH3  0   0.244   4.6023   1.9382  -0.2167
 GVV  H8   H  HCH3  0   0.229  -4.9323   1.1937  -0.6176
 GVV  H9   H  HCH3  0   0.235  -5.7067  -0.2202   0.0861
 GVV  H10  H  HCH3  0   0.229  -4.8131   0.8926   1.1145
 GVV  H11  H  HCH2  0   0.264  -3.5173  -1.2276   0.6401
 GVV  H12  H  HCH2  0   0.274  -3.6213  -0.9103  -1.0702
 GVV  H13  H  HOH1  0   0.482   1.3732  -2.9237   0.0280

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
 GVV  C1   C2   single    1.518  0.020  1.518
 GVV  C6   C5   aromatic  1.392  0.020  1.392
 GVV  C6   C7   aromatic  1.387  0.020  1.387
 GVV  C5   C4   aromatic  1.390  0.020  1.390
 GVV  C10  C7   single    1.501  0.020  1.501
 GVV  O1   C3   double    1.218  0.020  1.218
 GVV  C7   C8   aromatic  1.394  0.020  1.394
 GVV  C3   C2   single    1.516  0.020  1.516
 GVV  C3   N1   single    1.358  0.020  1.358
 GVV  C4   N1   single    1.400  0.020  1.400
 GVV  C4   C9   aromatic  1.407  0.020  1.407
 GVV  C8   C9   aromatic  1.384  0.020  1.384
 GVV  C9   O2   single    1.352  0.020  1.352
 GVV  N1   H1   single    0.860  0.020  1.020
 GVV  C5   H2   single    0.930  0.020  1.080
 GVV  C6   H3   single    0.930  0.020  1.080
 GVV  C8   H4   single    0.930  0.020  1.080
 GVV  C10  H5   single    0.970  0.020  1.090
 GVV  C10  H6   single    0.970  0.020  1.090
 GVV  C10  H7   single    0.970  0.020  1.090
 GVV  C1   H8   single    0.970  0.020  1.090
 GVV  C1   H9   single    0.970  0.020  1.090
 GVV  C1   H10  single    0.970  0.020  1.090
 GVV  C2   H11  single    0.970  0.020  1.090
 GVV  C2   H12  single    0.970  0.020  1.090
 GVV  O2   H13  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
 GVV  H1   N1   C3   115.80  3.000
 GVV  H1   N1   C4   114.97  3.000
 GVV  C3   N1   C4   129.23  3.000
 GVV  C9   C4   C5   118.04  3.000
 GVV  C9   C4   N1   116.65  3.000
 GVV  C5   C4   N1   125.31  3.000
 GVV  H2   C5   C6   119.27  3.000
 GVV  H2   C5   C4   120.02  3.000
 GVV  C6   C5   C4   120.71  3.000
 GVV  H3   C6   C7   119.91  3.000
 GVV  H3   C6   C5   118.66  3.000
 GVV  C7   C6   C5   121.43  3.000
 GVV  C10  C7   C8   120.24  3.000
 GVV  C8   C7   C6   117.91  3.000
 GVV  C10  C7   C6   121.85  3.000
 GVV  H4   C8   C9   119.03  3.000
 GVV  H4   C8   C7   119.69  3.000
 GVV  C9   C8   C7   121.28  3.000
 GVV  H7   C10  H6   107.86  3.000
 GVV  H7   C10  H5   107.66  3.000
 GVV  H6   C10  H5   106.99  3.000
 GVV  H7   C10  C7   111.42  3.000
 GVV  H6   C10  C7   111.41  3.000
 GVV  H5   C10  C7   111.30  3.000
 GVV  H10  C1   H9   107.66  3.000
 GVV  H10  C1   H8   107.95  3.000
 GVV  H9   C1   H8   107.69  3.000
 GVV  H10  C1   C2   111.65  3.000
 GVV  H9   C1   C2   109.92  3.000
 GVV  H8   C1   C2   111.80  3.000
 GVV  H12  C2   H11  105.56  3.000
 GVV  H12  C2   C3   107.75  3.000
 GVV  H11  C2   C3   109.10  3.000
 GVV  H12  C2   C1   110.26  3.000
 GVV  H11  C2   C1   110.39  3.000
 GVV  C3   C2   C1   113.45  3.000
 GVV  O1   C3   C2   122.76  3.000
 GVV  C2   C3   N1   113.27  3.000
 GVV  O1   C3   N1   123.97  3.000
 GVV  O2   C9   C8   122.85  3.000
 GVV  O2   C9   C4   116.53  3.000
 GVV  C8   C9   C4   120.62  3.000
 GVV  H13  O2   C9   110.84  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
 GVV  CONST_01  C7   C6   C5  C4     0.00   0.0  0
 GVV  CONST_02  C7   C8   C9  C4     0.00   0.0  0
 GVV  CONST_03  C8   C7   C6  C5     0.00   0.0  0
 GVV  CONST_04  C8   C9   C4  C5     0.00   0.0  0
 GVV  CONST_05  C9   C4   C5  C6     0.00   0.0  0
 GVV  CONST_06  C9   C8   C7  C6     0.00   0.0  0
 GVV  CONST_07  C6   C5   C4  N1   180.00   0.0  0
 GVV  CONST_08  C8   C9   C4  N1   180.00   0.0  0
 GVV  CONST_09  C10  C7   C6  C5   180.00   0.0  0
 GVV  CONST_10  O2   C9   C4  C5   180.00   0.0  0
 GVV  CONST_11  O2   C9   C8  C7   180.00   0.0  0
 GVV  CONST_12  C9   C8   C7  C10  180.00   0.0  0
 GVV  CONST_13  H3   C6   C5  C4   180.00   0.0  0
 GVV  CONST_14  H4   C8   C9  C4   180.00   0.0  0
 GVV  CONST_15  H2   C5   C6  C7   180.00   0.0  0
 GVV  CONST_16  C3   N1   C4  C5     0.00   0.0  0
 GVV  CONST_17  C9   C4   N1  C3   180.00   0.0  0
 GVV  CONST_18  H1   N1   C4  C5   180.00   0.0  0
 GVV  CONST_19  O1   C3   N1  C4     0.00   0.0  0
 GVV  CONST_20  C2   C3   N1  C4   180.00   0.0  0
 GVV  Var_01    H5   C10  C7  C6   111.11  30.0  2
 GVV  Var_02    C1   C2   C3  N1   169.75  30.0  3
 GVV  Var_03    H8   C1   C2  C3    60.40  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
 GVV  plan-1  N1   0.020
 GVV  plan-1  C4   0.020
 GVV  plan-1  C5   0.020
 GVV  plan-1  C6   0.020
 GVV  plan-1  C7   0.020
 GVV  plan-1  C8   0.020
 GVV  plan-1  C10  0.020
 GVV  plan-1  C9   0.020
 GVV  plan-1  O2   0.020
 GVV  plan-1  H2   0.020
 GVV  plan-1  H3   0.020
 GVV  plan-1  H4   0.020
 GVV  plan-2  N1   0.020
 GVV  plan-2  C4   0.020
 GVV  plan-2  C2   0.020
 GVV  plan-2  C3   0.020
 GVV  plan-2  O1   0.020
 GVV  plan-2  H1   0.020

