# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:45:36 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: (2S)-2,6-diacetamido-N-methyl-hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O
#
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
 8WS  8WS  (2S)-2,6-diacetamido-N-methyl-hexanamide  ligand  38  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8WS
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
 8WS  C1    C  CH3   0  -0.774   2.6274   3.4601   0.0295
 8WS  N1    N  NH1   0  -0.622   2.0652   1.2792   0.8961
 8WS  O1    O  O     0  -0.502   2.8520   1.4185  -1.2038
 8WS  C01   C  CH3   0  -0.514   4.4860  -2.5734  -0.6057
 8WS  C02   C  C     0   0.565   3.2918  -0.7848   0.5292
 8WS  N02   N  NH1   0  -0.634  -4.2168  -0.5315  -0.3848
 8WS  O02   O  O     0  -0.514  -5.7920   0.4880   0.8572
 8WS  C03   C  CH1   0  -0.191   1.9365  -0.1589   0.8883
 8WS  C04   C  CH2   0  -0.466   0.7250  -0.6452   0.0908
 8WS  C05   C  CH2   0  -0.415  -0.5773  -0.0063   0.5578
 8WS  C06   C  CH2   0  -0.475  -1.7866  -0.5876  -0.1619
 8WS  C07   C  CH2   0  -0.233  -3.0865   0.0342   0.3215
 8WS  C08   C  C     0   0.520  -5.4900  -0.2547  -0.0698
 8WS  C09   C  CH3   0  -0.777  -6.5346  -0.9176  -0.9334
 8WS  C10   C  C     0   0.528   2.5205   1.9691  -0.1621
 8WS  H1    H  HCH3  0   0.269   3.6761   3.7279   0.1676
 8WS  H1A   H  HCH3  0   0.262   2.2728   3.9734  -0.8627
 8WS  H1B   H  HCH3  0   0.250   2.0700   3.8255   0.8900
 8WS  HN1   H  HNH1  0   0.405   1.8073   1.7738   1.7329
 8WS  H01   H  HCH3  0   0.236   5.1678  -1.9489  -1.1848
 8WS  H01A  H  HCH3  0   0.239   5.0145  -2.9237   0.2808
 8WS  H01B  H  HCH3  0   0.249   4.2164  -3.4371  -1.2065
 8WS  HN01  H  HNH1  0   0.414   2.4195  -2.1654  -0.6844
 8WS  HN02  H  HNH1  0   0.400  -4.0309  -1.1206  -1.1800
 8WS  H03   H  HCH1  0   0.294   1.7709  -0.4451   1.9322
 8WS  H04   H  HCH2  0   0.244   0.8663  -0.4607  -0.9770
 8WS  H04A  H  HCH2  0   0.236   0.6339  -1.7275   0.2237
 8WS  H05   H  HCH2  0   0.223  -0.6878  -0.1554   1.6372
 8WS  H05A  H  HCH2  0   0.229  -0.5427   1.0743   0.3968
 8WS  H06   H  HCH2  0   0.232  -1.6816  -0.4275  -1.2399
 8WS  H06A  H  HCH2  0   0.232  -1.8219  -1.6705  -0.0070
 8WS  H07   H  HCH2  0   0.229  -3.0547   1.1190   0.1785
 8WS  H07A  H  HCH2  0   0.232  -3.2011  -0.1390   1.3945
 8WS  H09   H  HCH3  0   0.264  -7.2164  -1.4895  -0.3047
 8WS  H09A  H  HCH3  0   0.265  -7.1246  -0.1536  -1.4396
 8WS  H09B  H  HCH3  0   0.247  -6.1178  -1.5832  -1.6869
 8WS  N01   N  NH1   0  -0.637   3.2765  -1.8680  -0.2529
 8WS  O01   O  O     0  -0.508   4.3233  -0.3390   1.0112

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
 8WS  C1   C10   single  1.507  0.020  1.507
 8WS  N1   C03   single  1.444  0.020  1.444
 8WS  N1   C10   single  1.343  0.020  1.343
 8WS  O1   C10   double  1.224  0.020  1.224
 8WS  C01  N01   single  1.444  0.020  1.444
 8WS  N01  C02   single  1.336  0.020  1.336
 8WS  O01  C02   double  1.223  0.020  1.223
 8WS  C02  C03   single  1.535  0.020  1.535
 8WS  N02  C07   single  1.448  0.020  1.448
 8WS  N02  C08   single  1.340  0.020  1.340
 8WS  O02  C08   double  1.226  0.020  1.226
 8WS  C03  C04   single  1.530  0.020  1.530
 8WS  C04  C05   single  1.524  0.020  1.524
 8WS  C05  C06   single  1.523  0.020  1.523
 8WS  C06  C07   single  1.520  0.020  1.520
 8WS  C08  C09   single  1.509  0.020  1.509
 8WS  C1   H1    single  0.970  0.020  1.090
 8WS  C1   H1A   single  0.970  0.020  1.090
 8WS  C1   H1B   single  0.970  0.020  1.090
 8WS  N1   HN1   single  0.860  0.020  1.020
 8WS  C01  H01   single  0.970  0.020  1.090
 8WS  C01  H01A  single  0.970  0.020  1.090
 8WS  C01  H01B  single  0.970  0.020  1.090
 8WS  N01  HN01  single  0.860  0.020  1.020
 8WS  N02  HN02  single  0.860  0.020  1.020
 8WS  C03  H03   single  0.970  0.020  1.090
 8WS  C04  H04   single  0.970  0.020  1.090
 8WS  C04  H04A  single  0.970  0.020  1.090
 8WS  C05  H05   single  0.970  0.020  1.090
 8WS  C05  H05A  single  0.970  0.020  1.090
 8WS  C06  H06   single  0.970  0.020  1.090
 8WS  C06  H06A  single  0.970  0.020  1.090
 8WS  C07  H07   single  0.970  0.020  1.090
 8WS  C07  H07A  single  0.970  0.020  1.090
 8WS  C09  H09   single  0.970  0.020  1.090
 8WS  C09  H09A  single  0.970  0.020  1.090
 8WS  C09  H09B  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
 8WS  H1B   C1   H1A   108.83  3.000
 8WS  H1B   C1   H1    108.04  3.000
 8WS  H1A   C1   H1    107.52  3.000
 8WS  H1B   C1   C10   113.35  3.000
 8WS  H1A   C1   C10   109.83  3.000
 8WS  H1    C1   C10   109.09  3.000
 8WS  HN1   N1   C10   119.34  3.000
 8WS  HN1   N1   C03   118.13  3.000
 8WS  C10   N1   C03   122.53  3.000
 8WS  H01B  C01  H01A  108.34  3.000
 8WS  H01B  C01  H01   108.46  3.000
 8WS  H01A  C01  H01   108.22  3.000
 8WS  H01B  C01  N01   108.40  3.000
 8WS  H01A  C01  N01   111.37  3.000
 8WS  H01   C01  N01   111.93  3.000
 8WS  C03   C02  O01   120.25  3.000
 8WS  C03   C02  N01   117.21  3.000
 8WS  O01   C02  N01   122.41  3.000
 8WS  HN02  N02  C08   118.80  3.000
 8WS  HN02  N02  C07   118.02  3.000
 8WS  C08   N02  C07   123.10  3.000
 8WS  H03   C03  C04   107.10  3.000
 8WS  H03   C03  C02   104.47  3.000
 8WS  C04   C03  C02   116.58  3.000
 8WS  H03   C03  N1    105.59  3.000
 8WS  C04   C03  N1    112.95  3.000
 8WS  C02   C03  N1    109.19  3.000
 8WS  H04A  C04  H04   107.24  3.000
 8WS  H04A  C04  C05   107.83  3.000
 8WS  H04   C04  C05   109.83  3.000
 8WS  H04A  C04  C03   108.49  3.000
 8WS  H04   C04  C03   110.69  3.000
 8WS  C05   C04  C03   112.57  3.000
 8WS  H05A  C05  H05   106.43  3.000
 8WS  H05A  C05  C06   109.45  3.000
 8WS  H05   C05  C06   109.50  3.000
 8WS  H05A  C05  C04   110.02  3.000
 8WS  H05   C05  C04   109.34  3.000
 8WS  C06   C05  C04   111.96  3.000
 8WS  H06A  C06  H06   106.69  3.000
 8WS  H06A  C06  C07   109.40  3.000
 8WS  H06   C06  C07   109.59  3.000
 8WS  H06A  C06  C05   109.66  3.000
 8WS  H06   C06  C05   109.47  3.000
 8WS  C07   C06  C05   111.89  3.000
 8WS  H07A  C07  H07   106.75  3.000
 8WS  H07A  C07  C06   109.70  3.000
 8WS  H07   C07  C06   109.82  3.000
 8WS  H07A  C07  N02   109.58  3.000
 8WS  H07   C07  N02   110.25  3.000
 8WS  C06   C07  N02   110.65  3.000
 8WS  C09   C08  O02   121.91  3.000
 8WS  C09   C08  N02   115.62  3.000
 8WS  O02   C08  N02   122.47  3.000
 8WS  H09B  C09  H09A  108.33  3.000
 8WS  H09B  C09  H09   108.55  3.000
 8WS  H09A  C09  H09   107.29  3.000
 8WS  H09B  C09  C08   113.56  3.000
 8WS  H09A  C09  C08   109.43  3.000
 8WS  H09   C09  C08   109.49  3.000
 8WS  O1    C10  N1    122.10  3.000
 8WS  O1    C10  C1    122.28  3.000
 8WS  N1    C10  C1    115.61  3.000
 8WS  HN01  N01  C02   120.08  3.000
 8WS  HN01  N01  C01   117.72  3.000
 8WS  C02   N01  C01   121.97  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
 8WS  CONST_01  C03   N1   C10  C1    180.00   0.0  0
 8WS  CONST_02  C03   N1   C10  O1      0.00   0.0  0
 8WS  CONST_03  O01   C02  N01  C01     0.00   0.0  0
 8WS  CONST_04  C03   C02  N01  C01   180.00   0.0  0
 8WS  CONST_05  C07   N02  C08  O02     0.00   0.0  0
 8WS  CONST_06  C09   C08  N02  C07   180.00   0.0  0
 8WS  CONST_07  HN1   N1   C10  C1      0.00   0.0  0
 8WS  CONST_08  HN01  N01  C02  O01   180.00   0.0  0
 8WS  CONST_09  HN02  N02  C08  O02   180.00   0.0  0
 8WS  Var_01    C05   C06  C07  N02   179.67  30.0  1
 8WS  Var_02    C06   C05  C04  C03  -175.07  30.0  3
 8WS  Var_03    C07   C06  C05  C04   179.05  30.0  3
 8WS  Var_04    C08   N02  C07  C06   173.58  30.0  1
 8WS  Var_05    H1    C1   C10  N1    104.33  30.0  3
 8WS  Var_06    H01   C01  N01  C02   -62.92  30.0  3
 8WS  Var_07    H09   C09  C08  N02   124.16  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
 8WS  chir_01  C03  N1  C02  C04  positiv

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
 8WS  plan-1  C01   0.020
 8WS  plan-1  C02   0.020
 8WS  plan-1  C03   0.020
 8WS  plan-1  HN01  0.020
 8WS  plan-1  N01   0.020
 8WS  plan-1  O01   0.020
 8WS  plan-2  N02   0.020
 8WS  plan-2  O02   0.020
 8WS  plan-2  C07   0.020
 8WS  plan-2  C08   0.020
 8WS  plan-2  C09   0.020
 8WS  plan-2  HN02  0.020
 8WS  plan-3  C1    0.020
 8WS  plan-3  N1    0.020
 8WS  plan-3  O1    0.020
 8WS  plan-3  C03   0.020
 8WS  plan-3  C10   0.020
 8WS  plan-3  HN1   0.020

