# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:10:14 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O
#
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
 T7G  T7G  1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide  ligand  37  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T7G
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
 T7G  N1   N  NT    0  -0.435  -3.7355   0.1644  -0.3005
 T7G  C4   C  CR16  0  -0.267   3.4188  -1.5287  -0.2142
 T7G  C5   C  CR6   0   0.198   2.8798  -0.2522  -0.2933
 T7G  C6   C  C     0   0.550   0.4990  -0.0096   0.0979
 T7G  C7   C  CH1   0  -0.407  -0.8612   0.0922  -0.5576
 T7G  C8   C  CH2   0  -0.413  -1.6818  -1.1649  -0.2533
 T7G  C10  C  CH2   0  -0.316  -3.0174   1.3817  -0.6325
 T7G  C13  C  CH3   0  -0.807  -5.4084  -1.1482   0.9121
 T7G  N    N  NH1   0  -0.751   1.5562  -0.0413  -0.7540
 T7G  C    C  CR6   0   0.329   3.6427   0.8530   0.0933
 T7G  O    O  OH1   0  -0.618   3.1616   2.1058   0.0280
 T7G  C1   C  CR16  0  -0.350   4.9400   0.6605   0.5611
 T7G  C11  C  CH2   0  -0.417  -1.6007   1.3424  -0.0737
 T7G  C12  C  C     0   0.516  -4.7866   0.1813   0.5495
 T7G  C2   C  CR16  0  -0.241   5.4645  -0.6196   0.6375
 T7G  C3   C  CR16  0  -0.288   4.7120  -1.7210   0.2464
 T7G  C9   C  CH2   0  -0.321  -3.0940  -1.0332  -0.8090
 T7G  O1   O  O     0  -0.464   0.6389  -0.0529   1.3068
 T7G  O2   O  O     0  -0.509  -5.2345   1.2248   1.0105
 T7G  H6   H  HCH1  0   0.262  -0.7400   0.1662  -1.6442
 T7G  H7   H  HCH2  0   0.253  -1.2056  -2.0449  -0.6914
 T7G  H8   H  HCH2  0   0.239  -1.7322  -1.3245   0.8267
 T7G  H11  H  HCH2  0   0.241  -2.9851   1.4808  -1.7227
 T7G  H12  H  HCH2  0   0.268  -3.5571   2.2403  -0.2435
 T7G  H17  H  HCH3  0   0.266  -5.7720  -1.6833   0.0343
 T7G  H15  H  HCH3  0   0.264  -4.6979  -1.8007   1.4212
 T7G  H16  H  HCH3  0   0.268  -6.2483  -0.9732   1.5791
 T7G  H5   H  HNH1  0   0.415   1.3784  -0.0934  -1.7463
 T7G  H    H  HOH1  0   0.469   2.3011   2.1010  -0.4112
 T7G  H1   H  HCR6  0   0.267   5.5305   1.5178   0.8591
 T7G  H13  H  HCH2  0   0.239  -1.6386   1.3552   1.0180
 T7G  H14  H  HCH2  0   0.250  -1.0699   2.2426  -0.3924
 T7G  H2   H  HCR6  0   0.261   6.4739  -0.7569   1.0031
 T7G  H3   H  HCR6  0   0.257   5.1255  -2.7184   0.3066
 T7G  H9   H  HCH2  0   0.278  -3.6746  -1.9174  -0.5633
 T7G  H10  H  HCH2  0   0.247  -3.0604  -0.9719  -1.9017
 T7G  H4   H  HCR6  0   0.266   2.8122  -2.3731  -0.5170

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
 T7G  C    O    single    1.344  0.020  1.344
 T7G  C    C1   aromatic  1.393  0.020  1.393
 T7G  C2   C1   aromatic  1.385  0.020  1.385
 T7G  C3   C2   aromatic  1.390  0.020  1.390
 T7G  C4   C3   aromatic  1.386  0.020  1.386
 T7G  C5   C4   aromatic  1.388  0.020  1.388
 T7G  C5   C    aromatic  1.397  0.020  1.397
 T7G  N    C5   single    1.417  0.020  1.417
 T7G  C6   N    single    1.358  0.020  1.358
 T7G  C6   O1   double    1.218  0.020  1.218
 T7G  C7   C6   single    1.513  0.020  1.513
 T7G  C8   C7   single    1.532  0.020  1.532
 T7G  C9   C8   single    1.523  0.020  1.523
 T7G  N1   C9   single    1.451  0.020  1.451
 T7G  N1   C10  single    1.452  0.020  1.452
 T7G  C10  C11  single    1.523  0.020  1.523
 T7G  C11  C7   single    1.531  0.020  1.531
 T7G  C12  N1   single    1.352  0.020  1.352
 T7G  C12  O2   double    1.226  0.020  1.226
 T7G  C13  C12  single    1.512  0.020  1.512
 T7G  C4   H4   single    0.930  0.020  1.080
 T7G  C7   H6   single    0.970  0.020  1.090
 T7G  C8   H7   single    0.970  0.020  1.090
 T7G  C8   H8   single    0.970  0.020  1.090
 T7G  C10  H11  single    0.970  0.020  1.090
 T7G  C10  H12  single    0.970  0.020  1.090
 T7G  C13  H17  single    0.970  0.020  1.090
 T7G  C13  H15  single    0.970  0.020  1.090
 T7G  C13  H16  single    0.970  0.020  1.090
 T7G  N    H5   single    0.860  0.020  1.020
 T7G  O    H    single    0.850  0.020  0.980
 T7G  C1   H1   single    0.930  0.020  1.080
 T7G  C11  H13  single    0.970  0.020  1.090
 T7G  C11  H14  single    0.970  0.020  1.090
 T7G  C2   H2   single    0.930  0.020  1.080
 T7G  C3   H3   single    0.930  0.020  1.080
 T7G  C9   H9   single    0.970  0.020  1.090
 T7G  C9   H10  single    0.970  0.020  1.090

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
 T7G  C9   N1   C12  125.07  3.000
 T7G  C12  N1   C10  121.19  3.000
 T7G  C9   N1   C10  113.16  3.000
 T7G  H4   C4   C3   120.49  3.000
 T7G  H4   C4   C5   118.93  3.000
 T7G  C3   C4   C5   120.59  3.000
 T7G  C    C5   N    118.82  3.000
 T7G  N    C5   C4   121.20  3.000
 T7G  C    C5   C4   119.98  3.000
 T7G  O1   C6   N    122.17  3.000
 T7G  O1   C6   C7   122.39  3.000
 T7G  N    C6   C7   115.44  3.000
 T7G  H6   C7   C11  108.16  3.000
 T7G  H6   C7   C8   108.16  3.000
 T7G  C11  C7   C8   110.40  3.000
 T7G  H6   C7   C6   109.55  3.000
 T7G  C11  C7   C6   110.62  3.000
 T7G  C8   C7   C6   109.89  3.000
 T7G  H8   C8   H7   107.39  3.000
 T7G  H8   C8   C9   109.29  3.000
 T7G  H7   C8   C9   109.11  3.000
 T7G  H8   C8   C7   109.93  3.000
 T7G  H7   C8   C7   110.36  3.000
 T7G  C9   C8   C7   110.69  3.000
 T7G  H12  C10  H11  107.44  3.000
 T7G  H12  C10  C11  110.55  3.000
 T7G  H11  C10  C11  109.88  3.000
 T7G  H12  C10  N1   109.58  3.000
 T7G  H11  C10  N1   108.55  3.000
 T7G  C11  C10  N1   110.76  3.000
 T7G  H16  C13  H15  108.26  3.000
 T7G  H16  C13  H17  108.38  3.000
 T7G  H15  C13  H17  107.42  3.000
 T7G  H16  C13  C12  108.87  3.000
 T7G  H15  C13  C12  111.72  3.000
 T7G  H17  C13  C12  112.06  3.000
 T7G  H5   N    C6   118.73  3.000
 T7G  H5   N    C5   118.44  3.000
 T7G  C6   N    C5   121.77  3.000
 T7G  C1   C    O    118.61  3.000
 T7G  C1   C    C5   119.48  3.000
 T7G  O    C    C5   121.91  3.000
 T7G  H    O    C    109.65  3.000
 T7G  H1   C1   C2   120.66  3.000
 T7G  H1   C1   C    119.41  3.000
 T7G  C2   C1   C    119.93  3.000
 T7G  H14  C11  H13  107.38  3.000
 T7G  H14  C11  C10  108.88  3.000
 T7G  H13  C11  C10  109.51  3.000
 T7G  H14  C11  C7   110.24  3.000
 T7G  H13  C11  C7   110.01  3.000
 T7G  C10  C11  C7   110.75  3.000
 T7G  O2   C12  C13  120.55  3.000
 T7G  C13  C12  N1   117.36  3.000
 T7G  O2   C12  N1   122.09  3.000
 T7G  H2   C2   C3   119.96  3.000
 T7G  H2   C2   C1   119.27  3.000
 T7G  C3   C2   C1   120.77  3.000
 T7G  H3   C3   C2   120.54  3.000
 T7G  H3   C3   C4   120.21  3.000
 T7G  C2   C3   C4   119.25  3.000
 T7G  H10  C9   H9   106.73  3.000
 T7G  H10  C9   C8   109.91  3.000
 T7G  H9   C9   C8   110.05  3.000
 T7G  H10  C9   N1   108.49  3.000
 T7G  H9   C9   N1   110.88  3.000
 T7G  C8   C9   N1   110.70  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
 T7G  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 T7G  CONST_02  C1   C    C5   C4     0.00   0.0  0
 T7G  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 T7G  CONST_04  C2   C1   C    C5     0.00   0.0  0
 T7G  CONST_05  C3   C2   C1   C      0.00   0.0  0
 T7G  CONST_06  C3   C4   C5   C      0.00   0.0  0
 T7G  CONST_07  O    C    C5   C4   180.00   0.0  0
 T7G  CONST_08  C3   C4   C5   N    180.00   0.0  0
 T7G  CONST_09  C1   C    C5   N    180.00   0.0  0
 T7G  CONST_10  C2   C1   C    O    180.00   0.0  0
 T7G  CONST_11  H2   C2   C3   C4   180.00   0.0  0
 T7G  CONST_12  H3   C3   C4   C5   180.00   0.0  0
 T7G  CONST_13  H1   C1   C    C5   180.00   0.0  0
 T7G  CONST_14  H4   C4   C5   C    180.00   0.0  0
 T7G  CONST_15  C7   C6   N    C5   180.00   0.0  0
 T7G  CONST_16  O2   C12  N1   C10    0.00   0.0  0
 T7G  CONST_17  C13  C12  N1   C10  180.00   0.0  0
 T7G  CONST_18  C9   N1   C12  C13    0.00   0.0  0
 T7G  CONST_19  O2   C12  N1   C9   180.00   0.0  0
 T7G  CONST_23  O1   C6   N    C5     0.00   0.0  0
 T7G  Var_01    C7   C8   C9   N1   -55.49  30.0  1
 T7G  Var_02    C7   C11  C10  N1    55.20  30.0  1
 T7G  Var_03    C10  N1   C9   C8    59.10  30.0  1
 T7G  Var_04    C9   N1   C10  C11  -58.96  30.0  1
 T7G  Var_05    H17  C13  C12  N1   -58.86  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T7G  chir_01  C7  C6  C8  C11  negativ

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
 T7G  plan-1  C4   0.020
 T7G  plan-1  C5   0.020
 T7G  plan-1  N    0.020
 T7G  plan-1  C    0.020
 T7G  plan-1  O    0.020
 T7G  plan-1  C1   0.020
 T7G  plan-1  C2   0.020
 T7G  plan-1  C3   0.020
 T7G  plan-1  H1   0.020
 T7G  plan-1  H2   0.020
 T7G  plan-1  H3   0.020
 T7G  plan-1  H4   0.020
 T7G  plan-2  N1   0.020
 T7G  plan-2  C10  0.020
 T7G  plan-2  C13  0.020
 T7G  plan-2  C12  0.020
 T7G  plan-2  C9   0.020
 T7G  plan-2  O2   0.020
 T7G  plan-3  C5   0.020
 T7G  plan-3  C6   0.020
 T7G  plan-3  C7   0.020
 T7G  plan-3  N    0.020
 T7G  plan-3  O1   0.020
 T7G  plan-3  H5   0.020

