# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:42:49 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: ~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCc1ccc(O)c(O)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
 7DP  7DP  ~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide  ligand  27  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7DP
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
 7DP  C10  C  C     0   0.507   4.1272   0.2789   0.4328
 7DP  C11  C  CR6   0   0.276  -3.2804  -0.5300   0.2512
 7DP  O01  O  O     0  -0.506   3.9540   0.6008   1.6012
 7DP  N02  N  NH1   0  -0.629   3.1104  -0.0655  -0.3744
 7DP  C03  C  CH2   0  -0.561   0.8092  -0.4166  -1.1055
 7DP  C04  C  CH2   0  -0.227   1.7359  -0.1327   0.0734
 7DP  C05  C  CR6   0   0.113  -0.6278  -0.4650  -0.6672
 7DP  C06  C  CR16  0  -0.419  -1.3349   0.7168  -0.4434
 7DP  C07  C  CR16  0  -0.328  -1.2688  -1.6725  -0.4292
 7DP  C08  C  CR6   0   0.272  -2.6438   0.6946   0.0071
 7DP  C09  C  CR16  0  -0.330  -2.5828  -1.7045   0.0259
 7DP  C12  C  CH3   0  -0.780   5.4944   0.2188  -0.2055
 7DP  O14  O  OH1   0  -0.646  -3.3819   1.8058   0.2351
 7DP  H1   H  HNH1  0   0.402   3.3190  -0.3652  -1.3132
 7DP  H2   H  HCH2  0   0.254   0.9497   0.3539  -1.8688
 7DP  H3   H  HCH2  0   0.255   1.0864  -1.3720  -1.5583
 7DP  H4   H  HCH2  0   0.236   1.6141  -0.9143   0.8295
 7DP  H5   H  HCH2  0   0.237   1.4548   0.8138   0.5408
 7DP  H6   H  HCR6  0   0.266  -0.8594   1.6741  -0.6341
 7DP  H7   H  HCR6  0   0.246  -0.7464  -2.6056  -0.6006
 7DP  H8   H  HCR6  0   0.262  -3.0727  -2.6524   0.2125
 7DP  H9   H  HCH3  0   0.257   5.4933   0.6465  -1.2078
 7DP  H10  H  HCH3  0   0.259   6.2211   0.7493   0.4043
 7DP  H11  H  HCH3  0   0.268   5.8165  -0.8204  -0.2940
 7DP  H12  H  HOH1  0   0.471  -4.9062   0.2983   0.8294
 7DP  H13  H  HOH1  0   0.481  -2.8490   2.6004   0.1223
 7DP  O13  O  OH1   0  -0.636  -4.5546  -0.5897   0.6979

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
 7DP  O01  C10  double    1.224  0.020  1.224
 7DP  C12  C10  single    1.510  0.020  1.510
 7DP  C10  N02  single    1.343  0.020  1.343
 7DP  C09  C07  aromatic  1.391  0.020  1.391
 7DP  C09  C11  aromatic  1.384  0.020  1.384
 7DP  C07  C05  aromatic  1.388  0.020  1.388
 7DP  N02  C04  single    1.447  0.020  1.447
 7DP  C04  C03  single    1.526  0.020  1.526
 7DP  O13  C11  single    1.352  0.020  1.352
 7DP  C11  C08  aromatic  1.402  0.020  1.402
 7DP  C05  C03  single    1.503  0.020  1.503
 7DP  C05  C06  aromatic  1.395  0.020  1.395
 7DP  C08  C06  aromatic  1.384  0.020  1.384
 7DP  C08  O14  single    1.353  0.020  1.353
 7DP  N02  H1   single    0.860  0.020  1.020
 7DP  C03  H2   single    0.970  0.020  1.090
 7DP  C03  H3   single    0.970  0.020  1.090
 7DP  C04  H4   single    0.970  0.020  1.090
 7DP  C04  H5   single    0.970  0.020  1.090
 7DP  C06  H6   single    0.930  0.020  1.080
 7DP  C07  H7   single    0.930  0.020  1.080
 7DP  C09  H8   single    0.930  0.020  1.080
 7DP  C12  H9   single    0.970  0.020  1.090
 7DP  C12  H10  single    0.970  0.020  1.090
 7DP  C12  H11  single    0.970  0.020  1.090
 7DP  O13  H12  single    0.850  0.020  0.980
 7DP  O14  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
 7DP  C12  C10  N02  114.91  3.000
 7DP  N02  C10  O01  122.27  3.000
 7DP  C12  C10  O01  122.81  3.000
 7DP  O13  C11  C09  119.43  3.000
 7DP  O13  C11  C08  121.62  3.000
 7DP  C09  C11  C08  118.95  3.000
 7DP  H1   N02  C04  118.11  3.000
 7DP  H1   N02  C10  118.67  3.000
 7DP  C04  N02  C10  123.02  3.000
 7DP  H3   C03  H2   107.11  3.000
 7DP  H3   C03  C05  109.58  3.000
 7DP  H2   C03  C05  110.43  3.000
 7DP  H3   C03  C04  109.18  3.000
 7DP  H2   C03  C04  109.28  3.000
 7DP  C05  C03  C04  111.18  3.000
 7DP  H5   C04  H4   107.14  3.000
 7DP  H5   C04  C03  109.60  3.000
 7DP  H4   C04  C03  109.47  3.000
 7DP  H5   C04  N02  109.67  3.000
 7DP  H4   C04  N02  110.65  3.000
 7DP  C03  C04  N02  110.26  3.000
 7DP  C07  C05  C06  118.39  3.000
 7DP  C06  C05  C03  120.26  3.000
 7DP  C07  C05  C03  121.31  3.000
 7DP  H6   C06  C08  119.03  3.000
 7DP  H6   C06  C05  119.78  3.000
 7DP  C08  C06  C05  121.18  3.000
 7DP  H7   C07  C09  119.18  3.000
 7DP  H7   C07  C05  119.99  3.000
 7DP  C09  C07  C05  120.83  3.000
 7DP  O14  C08  C06  123.87  3.000
 7DP  O14  C08  C11  116.13  3.000
 7DP  C06  C08  C11  120.00  3.000
 7DP  H8   C09  C07  120.25  3.000
 7DP  H8   C09  C11  119.11  3.000
 7DP  C07  C09  C11  120.64  3.000
 7DP  H11  C12  H10  108.24  3.000
 7DP  H11  C12  H9   107.42  3.000
 7DP  H10  C12  H9   108.98  3.000
 7DP  H11  C12  C10  109.83  3.000
 7DP  H10  C12  C10  110.41  3.000
 7DP  H9   C12  C10  111.85  3.000
 7DP  H13  O14  C08  110.84  3.000
 7DP  H12  O13  C11  110.38  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
 7DP  CONST_01  C05  C07  C09  C11     0.00   0.0  0
 7DP  CONST_02  C05  C06  C08  C11     0.00   0.0  0
 7DP  CONST_03  C09  C07  C05  C06     0.00   0.0  0
 7DP  CONST_04  C09  C11  C08  C06     0.00   0.0  0
 7DP  CONST_05  C08  C11  C09  C07     0.00   0.0  0
 7DP  CONST_06  C08  C06  C05  C07     0.00   0.0  0
 7DP  CONST_07  C09  C07  C05  C03   180.00   0.0  0
 7DP  CONST_08  C08  C06  C05  C03   180.00   0.0  0
 7DP  CONST_09  O14  C08  C06  C05   180.00   0.0  0
 7DP  CONST_10  O13  C11  C08  C06   180.00   0.0  0
 7DP  CONST_11  O13  C11  C09  C07   180.00   0.0  0
 7DP  CONST_12  O14  C08  C11  C09   180.00   0.0  0
 7DP  CONST_13  H7   C07  C09  C11   180.00   0.0  0
 7DP  CONST_14  H6   C06  C08  C11   180.00   0.0  0
 7DP  CONST_15  H8   C09  C07  C05   180.00   0.0  0
 7DP  CONST_16  C04  N02  C10  O01     0.00   0.0  0
 7DP  CONST_17  C12  C10  N02  C04   180.00   0.0  0
 7DP  CONST_18  H1   N02  C10  O01   180.00   0.0  0
 7DP  Var_01    C07  C05  C03  C04   -98.82  30.0  2
 7DP  Var_02    C05  C03  C04  N02  -178.93  30.0  3
 7DP  Var_03    C03  C04  N02  C10   174.43  30.0  3
 7DP  Var_04    H9   C12  C10  O01  -137.25  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
 7DP  plan-1  C11  0.020
 7DP  plan-1  C03  0.020
 7DP  plan-1  C05  0.020
 7DP  plan-1  C06  0.020
 7DP  plan-1  C07  0.020
 7DP  plan-1  C08  0.020
 7DP  plan-1  C09  0.020
 7DP  plan-1  O14  0.020
 7DP  plan-1  H6   0.020
 7DP  plan-1  H7   0.020
 7DP  plan-1  H8   0.020
 7DP  plan-1  O13  0.020
 7DP  plan-2  C10  0.020
 7DP  plan-2  O01  0.020
 7DP  plan-2  N02  0.020
 7DP  plan-2  C04  0.020
 7DP  plan-2  C12  0.020
 7DP  plan-2  H1   0.020

