# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 07:55:22 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Cl)cc2
#
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
 03G  03G  "N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide"  ligand  47  23  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_03G
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
 03G  C1   C   CR6   0  -0.054  -6.1520   0.0771  -0.0492
 03G  C2   C   CR16  0  -0.200  -5.3440  -0.8707  -0.6529
 03G  C3   C   CR16  0  -0.313  -3.9659  -0.8096  -0.5056
 03G  C4   C   CR6   0   0.390  -3.3928   0.2106   0.2531
 03G  C5   C   CR16  0  -0.346  -4.2229   1.1563   0.8573
 03G  C6   C   CR16  0  -0.200  -5.5961   1.0948   0.7107
 03G  N1   N   NH1   0  -0.735  -2.0201   0.3526   0.4652
 03G  C7   C   C     0   0.435  -1.0020  -0.3196  -0.0922
 03G  CL1  CL  CL    0  -0.129  -7.8717  -0.0088  -0.2422
 03G  C8   C   C     0   0.459   0.3586   0.1853   0.4224
 03G  N2   N   NH1   0  -0.629   1.3857  -0.4534  -0.1201
 03G  C9   C   CH1   0  -0.073   2.7787  -0.1610   0.1666
 03G  C10  C   CH2   0  -0.400   3.3287   0.8833  -0.7999
 03G  C11  C   CT    0   0.058   4.8240   1.1609  -0.5726
 03G  N3   N   NH1   0  -0.591   5.6086  -0.0772  -0.4854
 03G  C12  C   CT    0   0.058   5.0907  -1.2029   0.3012
 03G  C13  C   CH2   0  -0.421   3.5926  -1.4422   0.0515
 03G  C14  C   CH3   0  -0.658   5.3671   1.9356  -1.7725
 03G  C15  C   CH3   0  -0.643   5.0217   2.0350   0.6687
 03G  C16  C   CH3   0  -0.644   5.3580  -1.0139   1.7984
 03G  C17  C   CH3   0  -0.660   5.8631  -2.4415  -0.1522
 03G  O1   O   O     0  -0.479   0.4195   1.0805   1.2534
 03G  O2   O   O     0  -0.448  -1.0799  -1.2197  -0.9073
 03G  H1   H   HCR6  0   0.284  -5.7789  -1.6673  -1.2409
 03G  H2   H   HCR6  0   0.291  -3.3610  -1.5629  -0.9824
 03G  H3   H   HCR6  0   0.285  -3.7914   1.9557   1.4474
 03G  H4   H   HCR6  0   0.286  -6.2220   1.8380   1.1851
 03G  H5   H   HNH1  0   0.424  -1.7411   1.0837   1.1077
 03G  H6   H   HNH1  0   0.407   1.1827  -1.1522  -0.8210
 03G  H7   H   HCH1  0   0.248   2.8186   0.2177   1.1906
 03G  H8   H   HCH2  0   0.222   3.1815   0.5133  -1.8213
 03G  H9   H   HCH2  0   0.236   2.7555   1.8112  -0.7171
 03G  H10  H   HNH1  0   0.337   5.7408  -0.4139  -1.4329
 03G  H11  H   HCH2  0   0.242   3.2117  -2.1993   0.7431
 03G  H12  H   HCH2  0   0.226   3.4603  -1.8423  -0.9618
 03G  H13  H   HCH3  0   0.230   4.8177   2.8668  -1.9142
 03G  H14  H   HCH3  0   0.232   6.4208   2.1838  -1.6322
 03G  H15  H   HCH3  0   0.226   5.2761   1.3542  -2.6935
 03G  H16  H   HCH3  0   0.226   4.5551   1.6322   1.5653
 03G  H17  H   HCH3  0   0.227   6.0843   2.1635   0.8776
 03G  H18  H   HCH3  0   0.225   4.5884   3.0230   0.5012
 03G  H19  H   HCH3  0   0.226   4.7342  -0.2510   2.2615
 03G  H20  H   HCH3  0   0.226   5.1663  -1.9469   2.3309
 03G  H21  H   HCH3  0   0.228   6.3991  -0.7347   1.9641
 03G  H22  H   HCH3  0   0.233   6.9296  -2.3327   0.0526
 03G  H23  H   HCH3  0   0.230   5.5071  -3.3310   0.3687
 03G  H24  H   HCH3  0   0.226   5.7389  -2.6119  -1.2247

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
 03G  C1   C6   aromatic  1.386  0.020  1.385
 03G  C2   C1   aromatic  1.384  0.020  1.385
 03G  C2   C3   aromatic  1.387  0.020  1.385
 03G  C2   H1   single    0.930  0.020  1.080
 03G  C3   C4   aromatic  1.395  0.020  1.386
 03G  C3   H2   single    0.930  0.020  1.080
 03G  C4   N1   single    1.396  0.020  1.450
 03G  C4   C5   aromatic  1.396  0.020  1.385
 03G  C5   H3   single    0.930  0.020  1.080
 03G  C6   C5   aromatic  1.382  0.020  1.385
 03G  C6   H4   single    0.930  0.020  1.080
 03G  N1   C7   single    1.341  0.020  1.451
 03G  N1   H5   single    0.860  0.020  1.020
 03G  C7   C8   single    1.540  0.020  1.527
 03G  C7   O2   double    1.217  0.020  1.184
 03G  CL1  C1   single    1.733  0.020  1.785
 03G  C8   N2   single    1.326  0.020  1.449
 03G  N2   C9   single    1.452  0.020  1.498
 03G  N2   H6   single    0.860  0.020  1.020
 03G  C9   C13  single    1.522  0.020  1.505
 03G  C9   H7   single    0.970  0.020  1.090
 03G  C10  C9   single    1.526  0.020  1.494
 03G  C10  H8   single    0.970  0.020  1.090
 03G  C10  H9   single    0.970  0.020  1.090
 03G  C11  C10  single    1.538  0.020  1.529
 03G  C11  N3   single    1.468  0.020  1.500
 03G  N3   C12  single    1.468  0.020  1.494
 03G  N3   H10  single    0.890  0.020  1.040
 03G  C12  C13  single    1.537  0.020  1.527
 03G  C12  C16  single    1.533  0.020  1.526
 03G  C13  H11  single    0.970  0.020  1.090
 03G  C13  H12  single    0.970  0.020  1.090
 03G  C14  C11  single    1.528  0.020  1.529
 03G  C14  H13  single    0.970  0.020  1.090
 03G  C14  H14  single    0.970  0.020  1.090
 03G  C14  H15  single    0.970  0.020  1.090
 03G  C15  C11  single    1.531  0.020  1.528
 03G  C15  H16  single    0.970  0.020  1.090
 03G  C15  H17  single    0.970  0.020  1.090
 03G  C15  H18  single    0.970  0.020  1.090
 03G  C16  H19  single    0.970  0.020  1.090
 03G  C16  H20  single    0.970  0.020  1.090
 03G  C16  H21  single    0.970  0.020  1.090
 03G  C17  C12  single    1.529  0.020  1.528
 03G  C17  H22  single    0.970  0.020  1.090
 03G  C17  H23  single    0.970  0.020  1.090
 03G  C17  H24  single    0.970  0.020  1.090
 03G  O1   C8   double    1.223  0.020  1.185

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
 03G  CL1  C1   C6   119.70  3.000
 03G  CL1  C1   C2   119.79  3.000
 03G  C6   C1   C2   120.51  3.000
 03G  H1   C2   C3   119.32  3.000
 03G  H1   C2   C1   120.45  3.000
 03G  C3   C2   C1   120.23  3.000
 03G  H2   C3   C4   121.44  3.000
 03G  H2   C3   C2   118.68  3.000
 03G  C4   C3   C2   119.88  3.000
 03G  N1   C4   C5   116.75  3.000
 03G  C5   C4   C3   119.12  3.000
 03G  N1   C4   C3   124.13  3.000
 03G  H3   C5   C6   119.10  3.000
 03G  C6   C5   C4   120.98  3.000
 03G  H3   C5   C4   119.92  3.000
 03G  H4   C6   C5   119.86  3.000
 03G  H4   C6   C1   120.86  3.000
 03G  C5   C6   C1   119.28  3.000
 03G  H5   N1   C7   114.61  3.000
 03G  H5   N1   C4   116.15  3.000
 03G  C7   N1   C4   129.22  3.000
 03G  O2   C7   C8   121.53  3.000
 03G  O2   C7   N1   126.90  3.000
 03G  C8   C7   N1   111.56  3.000
 03G  O1   C8   N2   126.31  3.000
 03G  O1   C8   C7   120.74  3.000
 03G  N2   C8   C7   112.95  3.000
 03G  H6   N2   C9   117.97  3.000
 03G  H6   N2   C8   117.48  3.000
 03G  C9   N2   C8   124.44  3.000
 03G  H7   C9   C13  110.07  3.000
 03G  H7   C9   C10  110.08  3.000
 03G  C13  C9   C10  109.60  3.000
 03G  C10  C9   N2   111.02  3.000
 03G  H7   C9   N2   106.85  3.000
 03G  C13  C9   N2   109.18  3.000
 03G  H9   C10  H8   106.65  3.000
 03G  H9   C10  C11  110.20  3.000
 03G  H8   C10  C11  109.22  3.000
 03G  C11  C10  C9   112.37  3.000
 03G  H9   C10  C9   110.11  3.000
 03G  H8   C10  C9   108.11  3.000
 03G  C15  C11  C14  107.54  3.000
 03G  C15  C11  N3   111.36  3.000
 03G  C14  C11  N3   106.51  3.000
 03G  C15  C11  C10  110.39  3.000
 03G  C14  C11  C10  108.73  3.000
 03G  N3   C11  C10  112.09  3.000
 03G  H10  N3   C12  106.98  3.000
 03G  H10  N3   C11  107.10  3.000
 03G  C12  N3   C11  119.34  3.000
 03G  C17  C12  C16  107.55  3.000
 03G  C17  C12  C13  108.55  3.000
 03G  C16  C12  C13  110.36  3.000
 03G  C17  C12  N3   106.51  3.000
 03G  C16  C12  N3   111.56  3.000
 03G  C13  C12  N3   112.09  3.000
 03G  H12  C13  H11  106.83  3.000
 03G  H12  C13  C12  108.91  3.000
 03G  H11  C13  C12  110.14  3.000
 03G  H12  C13  C9   108.20  3.000
 03G  H11  C13  C9   110.40  3.000
 03G  C12  C13  C9   112.19  3.000
 03G  H15  C14  H14  108.04  3.000
 03G  H15  C14  H13  107.63  3.000
 03G  H14  C14  H13  107.99  3.000
 03G  H15  C14  C11  111.25  3.000
 03G  H14  C14  C11  110.94  3.000
 03G  H13  C14  C11  110.85  3.000
 03G  H18  C15  H17  108.03  3.000
 03G  H18  C15  H16  106.94  3.000
 03G  H17  C15  H16  107.68  3.000
 03G  H18  C15  C11  109.94  3.000
 03G  H17  C15  C11  110.39  3.000
 03G  H16  C15  C11  113.66  3.000
 03G  H21  C16  H20  108.21  3.000
 03G  H21  C16  H19  107.63  3.000
 03G  H20  C16  H19  106.90  3.000
 03G  H21  C16  C12  110.28  3.000
 03G  H20  C16  C12  109.92  3.000
 03G  H19  C16  C12  113.70  3.000
 03G  H24  C17  H23  107.72  3.000
 03G  H24  C17  H22  108.11  3.000
 03G  H23  C17  H22  108.10  3.000
 03G  H24  C17  C12  111.09  3.000
 03G  H23  C17  C12  110.75  3.000
 03G  H22  C17  C12  110.94  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
 03G  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 03G  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 03G  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 03G  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 03G  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 03G  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 03G  CONST_07  N1   C4   C3   C2    180.00   0.0  0
 03G  CONST_08  CL1  C1   C2   C3    180.00   0.0  0
 03G  CONST_09  CL1  C1   C6   C5    180.00   0.0  0
 03G  CONST_10  N1   C4   C5   C6    180.00   0.0  0
 03G  CONST_11  H3   C5   C6   C1    180.00   0.0  0
 03G  CONST_12  H2   C3   C2   C1    180.00   0.0  0
 03G  CONST_13  H4   C6   C1   C2    180.00   0.0  0
 03G  CONST_14  H3   C5   C4   C3    180.00   0.0  0
 03G  CONST_15  H1   C2   C3   C4    180.00   0.0  0
 03G  CONST_16  H4   C6   C5   C4    180.00   0.0  0
 03G  CONST_17  H2   C3   C4   C5    180.00   0.0  0
 03G  CONST_18  H1   C2   C1   C6    180.00   0.0  0
 03G  CONST_19  C7   N1   C4   C3      0.00   0.0  0
 03G  CONST_20  C7   N1   C4   C5    180.00   0.0  0
 03G  CONST_21  H5   N1   C4   C3    180.00   0.0  0
 03G  CONST_22  H5   N1   C4   C5      0.00   0.0  0
 03G  CONST_23  C8   C7   N1   C4    180.00   0.0  0
 03G  CONST_24  O2   C7   N1   C4      0.00   0.0  0
 03G  CONST_25  C9   N2   C8   C7    180.00   0.0  0
 03G  CONST_26  O1   C8   N2   C9      0.00   0.0  0
 03G  CONST_27  N2   C8   C7   N1    180.00   0.0  0
 03G  CONST_28  O2   C7   C8   N2      0.00   0.0  0
 03G  CONST_29  H6   N2   C8   C7      0.00   0.0  0
 03G  CONST_30  H5   N1   C7   C8      0.00   0.0  0
 03G  CONST_31  H6   N2   C8   O1    180.00   0.0  0
 03G  CONST_32  H5   N1   C7   O2    180.00   0.0  0
 03G  Var_01    N3   C12  C13  C9    -49.40  30.0  1
 03G  Var_02    N3   C11  C10  C9     48.72  30.0  1
 03G  Var_03    C12  N3   C11  C10   -43.42  30.0  1
 03G  Var_04    C13  C12  N3   C11    43.77  30.0  1
 03G  Var_05    C16  C12  C13  C9     75.61  30.0  1
 03G  Var_06    C17  C12  C13  C9   -166.76  30.0  1
 03G  Var_07    C14  C11  C10  C9    166.20  30.0  1
 03G  Var_08    C15  C11  C10  C9    -76.06  30.0  1
 03G  Var_09    C16  C12  N3   C11   -80.57  30.0  1
 03G  Var_10    C17  C12  N3   C11   162.35  30.0  1
 03G  Var_11    C14  C11  N3   C12  -162.22  30.0  1
 03G  Var_12    C15  C11  N3   C12    80.82  30.0  1
 03G  Var_13    H10  N3   C11  C10    78.15  30.0  1
 03G  Var_14    H8   C10  C11  N3    -71.24  30.0  1
 03G  Var_15    H9   C10  C11  N3    171.92  30.0  1
 03G  Var_16    H11  C13  C12  N3   -172.79  30.0  1
 03G  Var_17    H12  C13  C12  N3     70.36  30.0  1
 03G  Var_18    H10  N3   C12  C13   -77.86  30.0  1
 03G  Var_19    H13  C14  C11  C10    57.98  30.0  3
 03G  Var_20    H14  C14  C11  C10   177.95  30.0  3
 03G  Var_21    H15  C14  C11  C10   -61.74  30.0  3
 03G  Var_22    H16  C15  C11  C10    54.22  30.0  3
 03G  Var_23    H17  C15  C11  C10   175.32  30.0  3
 03G  Var_24    H18  C15  C11  C10   -65.60  30.0  3
 03G  Var_25    H13  C14  C11  N3    178.96  30.0  3
 03G  Var_26    H14  C14  C11  N3    -61.07  30.0  3
 03G  Var_27    H15  C14  C11  N3     59.24  30.0  3
 03G  Var_28    H16  C15  C11  N3    -70.97  30.0  3
 03G  Var_29    H17  C15  C11  N3     50.13  30.0  3
 03G  Var_30    H18  C15  C11  N3    169.21  30.0  3
 03G  Var_31    H19  C16  C12  N3     72.58  30.0  3
 03G  Var_32    H20  C16  C12  N3   -167.63  30.0  3
 03G  Var_33    H21  C16  C12  N3    -48.41  30.0  3
 03G  Var_34    H22  C17  C12  N3     61.87  30.0  3
 03G  Var_35    H23  C17  C12  N3   -178.09  30.0  3
 03G  Var_36    H24  C17  C12  N3    -58.42  30.0  3
 03G  Var_37    H19  C16  C12  C13   -52.72  30.0  3
 03G  Var_38    H20  C16  C12  C13    67.06  30.0  3
 03G  Var_39    H21  C16  C12  C13  -173.72  30.0  3
 03G  Var_40    H22  C17  C12  C13  -177.25  30.0  3
 03G  Var_41    H23  C17  C12  C13   -57.21  30.0  3
 03G  Var_42    H24  C17  C12  C13    62.46  30.0  3
 03G  Var_43    H8   C10  C11  C14    46.24  30.0  1
 03G  Var_44    H9   C10  C11  C14   -70.60  30.0  1
 03G  Var_45    H10  N3   C11  C14   -40.65  30.0  1
 03G  Var_46    H8   C10  C11  C15   163.99  30.0  1
 03G  Var_47    H9   C10  C11  C15    47.14  30.0  1
 03G  Var_48    H10  N3   C11  C15  -157.61  30.0  1
 03G  Var_49    H10  N3   C12  C16   157.80  30.0  1
 03G  Var_50    H11  C13  C12  C16   -47.79  30.0  1
 03G  Var_51    H12  C13  C12  C16  -164.64  30.0  1
 03G  Var_52    H10  N3   C12  C17    40.72  30.0  1
 03G  Var_53    H11  C13  C12  C17    69.84  30.0  1
 03G  Var_54    H12  C13  C12  C17   -47.01  30.0  1
 03G  Var_55    H16  C15  C11  C14   172.70  30.0  3
 03G  Var_56    H17  C15  C11  C14   -66.20  30.0  3
 03G  Var_57    H18  C15  C11  C14    52.88  30.0  3
 03G  Var_58    H13  C14  C11  C15   -61.56  30.0  3
 03G  Var_59    H14  C14  C11  C15    58.41  30.0  3
 03G  Var_60    H15  C14  C11  C15   178.72  30.0  3
 03G  Var_61    H22  C17  C12  C16   -57.85  30.0  3
 03G  Var_62    H23  C17  C12  C16    62.20  30.0  3
 03G  Var_63    H24  C17  C12  C16  -178.13  30.0  3
 03G  Var_64    H19  C16  C12  C17  -170.97  30.0  3
 03G  Var_65    H20  C16  C12  C17   -51.18  30.0  3
 03G  Var_66    H21  C16  C12  C17    68.04  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
 03G  chir_01  C9  N2  C13  C10  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
 03G  plan-1  C1   0.020
 03G  plan-1  C2   0.020
 03G  plan-1  C3   0.020
 03G  plan-1  C4   0.020
 03G  plan-1  C5   0.020
 03G  plan-1  C6   0.020
 03G  plan-1  N1   0.020
 03G  plan-1  CL1  0.020
 03G  plan-1  H1   0.020
 03G  plan-1  H2   0.020
 03G  plan-1  H3   0.020
 03G  plan-1  H4   0.020
 03G  plan-2  C4   0.020
 03G  plan-2  N1   0.020
 03G  plan-2  C7   0.020
 03G  plan-2  C8   0.020
 03G  plan-2  N2   0.020
 03G  plan-2  C9   0.020
 03G  plan-2  O1   0.020
 03G  plan-2  O2   0.020
 03G  plan-2  H5   0.020
 03G  plan-2  H6   0.020

