# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:52:34 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (4-tert-butylpiperidin-1-yl)(phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2
#
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
 H3G  H3G  (4-tert-butylpiperidin-1-yl)(phenyl)methanone  ligand  41  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H3G
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
 H3G  N1   N  NT    0   7.187   0.2800  -0.8543   0.7534
 H3G  C4   C  CH3   0   7.378  -4.8675  -0.3825  -0.1675
 H3G  C5   C  CH1   0   5.884  -2.4637   0.0884   0.4281
 H3G  C6   C  CH2   0   5.960  -1.2498   1.0173   0.3363
 H3G  C7   C  CH2   0   8.528  -0.0622   0.5035   1.1444
 H3G  C8   C  CH2   0  -0.034  -0.8366  -1.7723   0.9034
 H3G  C10  C  C     0  -6.270   1.3349  -1.1908  -0.0150
 H3G  C13  C  CR16  0  -7.594   4.2813   0.9645   1.0005
 H3G  C15  C  CR16  0  -7.487   4.1217   0.9375  -1.3978
 H3G  C2   C  CT    0   5.803  -3.7035   0.5961  -0.3548
 H3G  C3   C  CH3   0   6.006  -4.1422   1.9562   0.1982
 H3G  C9   C  CH2   0   8.130  -2.0293  -1.3339   0.0633
 H3G  O1   O  O     0  -4.934   1.4083  -2.2492  -0.6287
 H3G  C11  C  CR6   0   4.736   2.4912  -0.2413  -0.0723
 H3G  C12  C  CR16  0  -8.994   3.1422   0.1764   1.0857
 H3G  C14  C  CR16  0  -7.682   4.7686   1.3525  -0.2407
 H3G  C16  C  CR16  0  -9.358   2.9961   0.1306  -1.3150
 H3G  H1   H  HCH3  0   0.204  -4.6789  -1.3457  -0.6436
 H3G  H2   H  HCH3  0  -0.228  -5.0678  -0.5677   0.8906
 H3G  H3   H  HCH3  0  -0.329  -5.7803   0.0207  -0.6106
 H3G  H4   H  HCH1  0   1.017  -2.7671   0.0618   1.4857
 H3G  H5   H  HCH2  0   1.001  -0.9347   1.1337  -0.7054
 H3G  H6   H  HCH2  0   0.995  -1.4909   2.0154   0.7060
 H3G  H7   H  HCH2  0  -2.310  -0.3040   0.5071   2.2117
 H3G  H8   H  HCH2  0  -1.008   0.7872   1.1671   1.0077
 H3G  H9   H  HCH2  0  -3.013  -0.5204  -2.7789   0.6427
 H3G  H10  H  HCH2  0  -1.789  -1.1173  -1.7807   1.9617
 H3G  H12  H  HCR6  0  -2.664   4.4990   1.2339  -2.3676
 H3G  H13  H  HCH3  0   0.996  -4.3275   1.0771  -2.3715
 H3G  H14  H  HCH3  0   1.002  -2.6483   1.4828  -2.0558
 H3G  H15  H  HCH3  0   0.980  -3.1202  -0.1977  -2.3113
 H3G  H16  H  HCH3  0   0.999  -4.3319   1.9073   1.2732
 H3G  H17  H  HCH3  0   1.000  -3.3977   2.7341   0.0250
 H3G  H18  H  HCH3  0   1.002  -5.0651   2.2812  -0.2863
 H3G  H19  H  HCH2  0  -2.153  -2.8383  -2.0466   0.2322
 H3G  H20  H  HCH2  0   1.040  -1.7610  -1.4026  -0.9952
 H3G  H21  H  HCR6  0  -2.303   2.7685  -0.1222   2.0575
 H3G  H22  H  HCR6  0  -2.696   5.6524   1.9736  -0.3067
 H3G  H23  H  HCR6  0  -2.348   2.5039  -0.2004  -2.2207
 H3G  C1   C  CH3   0   6.019  -3.4256   0.7445  -1.8527
 H3G  H11  H  HCR6  0  -2.673   4.7885   1.2738   1.9050

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
 H3G  C13  C14  aromatic  1.389  0.020  1.389
 H3G  C13  C12  aromatic  1.388  0.020  1.388
 H3G  C14  C15  aromatic  1.389  0.020  1.389
 H3G  C12  C11  aromatic  1.393  0.020  1.393
 H3G  C15  C16  aromatic  1.387  0.020  1.387
 H3G  C1   C2   single    1.531  0.020  1.531
 H3G  C11  C16  aromatic  1.392  0.020  1.392
 H3G  C11  C10  single    1.497  0.020  1.497
 H3G  C6   C7   single    1.526  0.020  1.526
 H3G  C6   C5   single    1.531  0.020  1.531
 H3G  C10  O1   double    1.226  0.020  1.226
 H3G  C10  N1   single    1.348  0.020  1.348
 H3G  C4   C2   single    1.532  0.020  1.532
 H3G  C2   C5   single    1.552  0.020  1.552
 H3G  C2   C3   single    1.532  0.020  1.532
 H3G  C7   N1   single    1.454  0.020  1.454
 H3G  N1   C8   single    1.453  0.020  1.453
 H3G  C5   C9   single    1.531  0.020  1.531
 H3G  C9   C8   single    1.523  0.020  1.523
 H3G  C4   H1   single    0.970  0.020  1.090
 H3G  C4   H2   single    0.970  0.020  1.090
 H3G  C4   H3   single    0.970  0.020  1.090
 H3G  C5   H4   single    0.970  0.020  1.090
 H3G  C6   H5   single    0.970  0.020  1.090
 H3G  C6   H6   single    0.970  0.020  1.090
 H3G  C7   H7   single    0.970  0.020  1.090
 H3G  C7   H8   single    0.970  0.020  1.090
 H3G  C8   H9   single    0.970  0.020  1.090
 H3G  C8   H10  single    0.970  0.020  1.090
 H3G  C13  H11  single    0.930  0.020  1.080
 H3G  C15  H12  single    0.930  0.020  1.080
 H3G  C1   H13  single    0.970  0.020  1.090
 H3G  C1   H14  single    0.970  0.020  1.090
 H3G  C1   H15  single    0.970  0.020  1.090
 H3G  C3   H16  single    0.970  0.020  1.090
 H3G  C3   H17  single    0.970  0.020  1.090
 H3G  C3   H18  single    0.970  0.020  1.090
 H3G  C9   H19  single    0.970  0.020  1.090
 H3G  C9   H20  single    0.970  0.020  1.090
 H3G  C12  H21  single    0.930  0.020  1.080
 H3G  C14  H22  single    0.930  0.020  1.080
 H3G  C16  H23  single    0.930  0.020  1.080

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
 H3G  C10  N1   C8   120.16  3.000
 H3G  C8   N1   C7   112.42  3.000
 H3G  C10  N1   C7   124.80  3.000
 H3G  H3   C4   H2   107.60  3.000
 H3G  H3   C4   H1   107.07  3.000
 H3G  H2   C4   H1   107.74  3.000
 H3G  H3   C4   C2   110.46  3.000
 H3G  H2   C4   C2   111.47  3.000
 H3G  H1   C4   C2   112.29  3.000
 H3G  H4   C5   C9   106.54  3.000
 H3G  H4   C5   C2   105.82  3.000
 H3G  C9   C5   C2   114.23  3.000
 H3G  H4   C5   C6   106.91  3.000
 H3G  C9   C5   C6   108.92  3.000
 H3G  C2   C5   C6   113.87  3.000
 H3G  H6   C6   H5   106.78  3.000
 H3G  H6   C6   C7   107.49  3.000
 H3G  H5   C6   C7   108.41  3.000
 H3G  H6   C6   C5   111.06  3.000
 H3G  H5   C6   C5   110.48  3.000
 H3G  C7   C6   C5   112.40  3.000
 H3G  H8   C7   H7   107.06  3.000
 H3G  H8   C7   C6   109.65  3.000
 H3G  H7   C7   C6   110.09  3.000
 H3G  H8   C7   N1   110.65  3.000
 H3G  H7   C7   N1   108.51  3.000
 H3G  C6   C7   N1   110.81  3.000
 H3G  H10  C8   H9   107.42  3.000
 H3G  H10  C8   C9   109.54  3.000
 H3G  H9   C8   C9   111.23  3.000
 H3G  H10  C8   N1   107.55  3.000
 H3G  H9   C8   N1   109.68  3.000
 H3G  C9   C8   N1   111.27  3.000
 H3G  C11  C10  O1   118.83  3.000
 H3G  O1   C10  N1   123.23  3.000
 H3G  C11  C10  N1   117.90  3.000
 H3G  H11  C13  C14  120.18  3.000
 H3G  H11  C13  C12  119.72  3.000
 H3G  C14  C13  C12  120.10  3.000
 H3G  H12  C15  C16  119.72  3.000
 H3G  H12  C15  C14  120.15  3.000
 H3G  C16  C15  C14  120.13  3.000
 H3G  C3   C2   C1   108.61  3.000
 H3G  C3   C2   C5   109.70  3.000
 H3G  C1   C2   C5   112.36  3.000
 H3G  C3   C2   C4   107.77  3.000
 H3G  C5   C2   C4   109.65  3.000
 H3G  C1   C2   C4   108.63  3.000
 H3G  H18  C3   H17  107.11  3.000
 H3G  H18  C3   H16  107.65  3.000
 H3G  H17  C3   H16  107.86  3.000
 H3G  H18  C3   C2   110.25  3.000
 H3G  H17  C3   C2   112.35  3.000
 H3G  H16  C3   C2   111.41  3.000
 H3G  H20  C9   H19  106.89  3.000
 H3G  H20  C9   C8   108.87  3.000
 H3G  H19  C9   C8   107.88  3.000
 H3G  H20  C9   C5   111.00  3.000
 H3G  H19  C9   C5   111.07  3.000
 H3G  C8   C9   C5   110.98  3.000
 H3G  C16  C11  C12  119.52  3.000
 H3G  C16  C11  C10  118.93  3.000
 H3G  C12  C11  C10  121.29  3.000
 H3G  H21  C12  C11  120.14  3.000
 H3G  H21  C12  C13  119.66  3.000
 H3G  C11  C12  C13  120.20  3.000
 H3G  H22  C14  C15  120.07  3.000
 H3G  H22  C14  C13  120.09  3.000
 H3G  C15  C14  C13  119.84  3.000
 H3G  H23  C16  C11  120.02  3.000
 H3G  H23  C16  C15  119.78  3.000
 H3G  C11  C16  C15  120.20  3.000
 H3G  H15  C1   H14  107.85  3.000
 H3G  H15  C1   H13  107.11  3.000
 H3G  H14  C1   H13  107.09  3.000
 H3G  H15  C1   C2   112.23  3.000
 H3G  H14  C1   C2   112.16  3.000
 H3G  H13  C1   C2   110.15  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
 H3G  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 H3G  CONST_02  C16  C11  C12  C13    0.00   0.0  0
 H3G  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 H3G  CONST_04  C12  C11  C16  C15    0.00   0.0  0
 H3G  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 H3G  CONST_06  C14  C15  C16  C11    0.00   0.0  0
 H3G  CONST_07  C13  C12  C11  C10  180.00   0.0  0
 H3G  CONST_08  C15  C16  C11  C10  180.00   0.0  0
 H3G  CONST_10  C11  C10  N1   C8   180.00   0.0  0
 H3G  CONST_11  H12  C15  C14  C13  180.00   0.0  0
 H3G  CONST_12  H11  C13  C14  C15  180.00   0.0  0
 H3G  CONST_13  H22  C14  C13  C12  180.00   0.0  0
 H3G  CONST_14  H23  C16  C11  C12  180.00   0.0  0
 H3G  CONST_15  H21  C12  C13  C14  180.00   0.0  0
 H3G  CONST_17  O1   C10  N1   C8     0.00   0.0  0
 H3G  Var_01    C5   C6   C7   N1    54.72  30.0  1
 H3G  Var_02    C5   C9   C8   N1   -56.98  30.0  1
 H3G  Var_03    C8   N1   C7   C6   -57.35  30.0  1
 H3G  Var_04    C9   C8   N1   C7    59.04  30.0  1
 H3G  Var_05    C12  C11  C10  N1    55.65  30.0  2
 H3G  Var_06    H13  C1   C2   C5   178.48  30.0  3
 H3G  Var_07    H1   C4   C2   C5   -67.44  30.0  3
 H3G  Var_08    H16  C3   C2   C5   -55.59  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
 H3G  chir_01  C5  C6  C2  C9  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
 H3G  plan-1  C10  0.020
 H3G  plan-1  C13  0.020
 H3G  plan-1  C15  0.020
 H3G  plan-1  C11  0.020
 H3G  plan-1  C12  0.020
 H3G  plan-1  C14  0.020
 H3G  plan-1  C16  0.020
 H3G  plan-1  H12  0.020
 H3G  plan-1  H21  0.020
 H3G  plan-1  H22  0.020
 H3G  plan-1  H23  0.020
 H3G  plan-1  H11  0.020
 H3G  plan-2  N1   0.020
 H3G  plan-2  C7   0.020
 H3G  plan-2  C8   0.020
 H3G  plan-2  C10  0.020
 H3G  plan-2  O1   0.020
 H3G  plan-2  C11  0.020

