# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:55:27 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: [(2S,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=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
 AHS  AHS  '[(2S,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamic acid'  peptide  49  20  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AHS
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
 AHS  N     N  NH2    0  -0.831  -0.9701   1.6738   0.7125
 AHS  CA    C  CH1    0  -0.116  -1.0312   0.3637   0.0576
 AHS  CB    C  CH2    0  -0.426  -2.2590   0.2177  -0.8393
 AHS  CG    C  CH1    0  -0.235  -3.6162   0.3751  -0.1533
 AHS  CD1   C  CH2    0  -0.421  -3.8265  -0.6281   0.9808
 AHS  CD2   C  CH2    0  -0.409  -4.7441   0.2621  -1.1805
 AHS  CE1   C  CH2    0  -0.427  -5.2054  -0.4854   1.6188
 AHS  CE2   C  CH2    0  -0.432  -6.1219   0.4090  -0.5440
 AHS  CZ    C  CH2    0  -0.429  -6.3174  -0.6000   0.5822
 AHS  CH    C  CH1    0   0.056   0.2680   0.1878  -0.7503
 AHS  OH    O  OH1    0  -0.681   0.5088   1.3535  -1.5075
 AHS  CM    C  CH2    0  -0.286   1.4414  -0.1432   0.1734
 AHS  N1    N  NT     0  -0.478   2.7072  -0.2777  -0.5004
 AHS  CB2   C  CH2    0  -0.253   3.6175   0.8372  -0.4358
 AHS  CG2   C  CH1    0  -0.236   4.4155   0.9427   0.8695
 AHS  CD3   C  CH3    0  -0.642   5.2635  -0.2948   1.1303
 AHS  CD4   C  CH3    0  -0.655   5.2803   2.1990   0.8411
 AHS  C     C  C      0   0.521   3.0092  -1.4445  -1.2112
 AHS  O     O  O      0  -0.654   4.1081  -1.4933  -1.8089
 AHS  OXT   O  OC    -1  -0.657   2.1432  -2.3509  -1.1927
 AHS  H     H  HNH2   0   0.357  -1.7863   2.2324   0.5068
 AHS  H2    H  HNH2   0   0.359  -0.9263   1.5857   1.7170
 AHS  HA    H  HCH1   0   0.222  -1.0587  -0.4285   0.8142
 AHS  HB2   H  HCH2   0   0.220  -2.1884   0.9447  -1.6573
 AHS  HB3   H  HCH2   0   0.218  -2.2203  -0.7714  -1.3096
 AHS  HG    H  HCH1   0   0.200  -3.6832   1.3816   0.2827
 AHS  HD12  H  HCH2   0   0.203  -3.7068  -1.6454   0.5873
 AHS  HD13  H  HCH2   0   0.227  -3.0567  -0.5017   1.7464
 AHS  HD23  H  HCH2   0   0.222  -4.6071   1.0172  -1.9601
 AHS  HD22  H  HCH2   0   0.203  -4.6789  -0.7129  -1.6796
 AHS  HE12  H  HCH2   0   0.224  -5.3358  -1.2380   2.4003
 AHS  HE13  H  HCH2   0   0.206  -5.2707   0.4896   2.1150
 AHS  HE23  H  HCH2   0   0.206  -6.2331   1.4242  -0.1471
 AHS  HE22  H  HCH2   0   0.224  -6.9003   0.2877  -1.3017
 AHS  HZ2   H  HCH2   0   0.206  -6.3146  -1.6114   0.1608
 AHS  HZ3   H  HCH2   0   0.224  -7.2939  -0.4618   1.0534
 AHS  HH    H  HCH1   0   0.209   0.1504  -0.6385  -1.4579
 AHS  HO    H  HOH1   0   0.428   0.3157   2.0743  -0.8860
 AHS  HM1   H  HCH2   0   0.211   1.5352   0.6491   0.9247
 AHS  HM2   H  HCH2   0   0.208   1.1962  -1.0556   0.7244
 AHS  HB21  H  HCH2   0   0.212   4.3137   0.7715  -1.2723
 AHS  HB22  H  HCH2   0   0.205   3.0537   1.7671  -0.5668
 AHS  HG2   H  HCH1   0   0.202   3.7002   1.0452   1.6961
 AHS  HD31  H  HCH3   0   0.211   5.8067  -0.2042   2.0733
 AHS  HD32  H  HCH3   0   0.224   4.6523  -1.1953   1.1851
 AHS  HD33  H  HCH3   0   0.206   5.9962  -0.4411   0.3338
 AHS  HD41  H  HCH3   0   0.220   4.6798   3.0998   0.6990
 AHS  HD42  H  HCH3   0   0.223   5.8399   2.3188   1.7705
 AHS  HD43  H  HCH3   0   0.210   6.0046   2.1516   0.0239

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
 AHS  N    CA    single  1.458  0.019  1.458
 AHS  N    H     single  0.860  0.020  0.860
 AHS  N    H2    single  0.890  0.020  1.040
 AHS  CA   CB    single  1.521  0.033  1.521
 AHS  CA   CH    single  1.540  0.020  1.540
 AHS  CA   HA    single  0.970  0.020  0.970
 AHS  CB   CG    single  1.529  0.020  1.529
 AHS  CB   HB2   single  0.970  0.020  1.090
 AHS  CB   HB3   single  0.970  0.020  1.090
 AHS  CG   CD1   single  1.529  0.020  1.529
 AHS  CG   CD2   single  1.530  0.020  1.530
 AHS  CG   HG    single  0.970  0.020  1.090
 AHS  CD1  CE1   single  1.526  0.020  1.526
 AHS  CD1  HD12  single  0.970  0.020  1.090
 AHS  CD1  HD13  single  0.970  0.020  1.090
 AHS  CD2  CE2   single  1.525  0.020  1.525
 AHS  CD2  HD23  single  0.970  0.020  1.090
 AHS  CD2  HD22  single  0.970  0.020  1.090
 AHS  CE1  CZ    single  1.525  0.020  1.525
 AHS  CE1  HE12  single  0.970  0.020  1.090
 AHS  CE1  HE13  single  0.970  0.020  1.090
 AHS  CE2  CZ    single  1.525  0.020  1.525
 AHS  CE2  HE23  single  0.970  0.020  1.090
 AHS  CE2  HE22  single  0.970  0.020  1.090
 AHS  CZ   HZ2   single  0.970  0.020  1.090
 AHS  CZ   HZ3   single  0.970  0.020  1.090
 AHS  CH   OH    single  1.411  0.020  1.411
 AHS  CH   CM    single  1.530  0.020  1.530
 AHS  CH   HH    single  0.970  0.020  1.090
 AHS  OH   HO    single  0.850  0.020  0.980
 AHS  CM   N1    single  1.440  0.020  1.440
 AHS  CM   HM1   single  0.970  0.020  1.090
 AHS  CM   HM2   single  0.970  0.020  1.090
 AHS  N1   CB2   single  1.441  0.020  1.441
 AHS  N1   C     single  1.399  0.020  1.399
 AHS  CB2  CG2   single  1.534  0.020  1.534
 AHS  CB2  HB21  single  0.970  0.020  1.090
 AHS  CB2  HB22  single  0.970  0.020  1.090
 AHS  CG2  CD3   single  1.523  0.020  1.523
 AHS  CG2  CD4   single  1.525  0.020  1.525
 AHS  CG2  HG2   single  0.970  0.020  1.090
 AHS  CD3  HD31  single  0.970  0.020  1.090
 AHS  CD3  HD32  single  0.970  0.020  1.090
 AHS  CD3  HD33  single  0.970  0.020  1.090
 AHS  CD4  HD41  single  0.970  0.020  1.090
 AHS  CD4  HD42  single  0.970  0.020  1.090
 AHS  CD4  HD43  single  0.970  0.020  1.090
 AHS  C    O     deloc   1.231  0.020  1.231
 AHS  C    OXT   deloc   1.254  0.020  1.254

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
 AHS  H2    N    H     106.63  3.000
 AHS  H2    N    CA    111.62  3.000
 AHS  H     N    CA    114.00  3.000
 AHS  HA    CA   CH    107.51  3.000
 AHS  HA    CA   CB    109.00  3.000
 AHS  CH    CA   CB    111.05  3.000
 AHS  HA    CA   N     110.00  3.000
 AHS  CH    CA   N     107.54  3.000
 AHS  CB    CA   N     110.40  1.500
 AHS  HB3   CB   HB2   106.02  3.000
 AHS  HB3   CB   CG    108.47  3.000
 AHS  HB2   CB   CG    108.88  3.000
 AHS  HB3   CB   CA    108.05  3.000
 AHS  HB2   CB   CA    108.84  3.000
 AHS  CG    CB   CA    116.12  3.000
 AHS  HG    CG   CD2   106.81  3.000
 AHS  HG    CG   CD1   107.36  3.000
 AHS  CD2   CG   CD1   110.38  3.000
 AHS  HG    CG   CB    109.05  3.000
 AHS  CD2   CG   CB    110.22  3.000
 AHS  CD1   CG   CB    112.80  3.000
 AHS  HD13  CD1  HD12  106.35  3.000
 AHS  HD13  CD1  CE1   109.43  3.000
 AHS  HD12  CD1  CE1   109.58  3.000
 AHS  HD13  CD1  CG    110.30  3.000
 AHS  HD12  CD1  CG    109.11  3.000
 AHS  CE1   CD1  CG    111.91  3.000
 AHS  HD22  CD2  HD23  106.36  3.000
 AHS  HD22  CD2  CE2   109.22  3.000
 AHS  HD23  CD2  CE2   110.13  3.000
 AHS  HD22  CD2  CG    109.10  3.000
 AHS  HD23  CD2  CG    109.59  3.000
 AHS  CE2   CD2  CG    112.26  3.000
 AHS  HE13  CE1  HE12  106.37  3.000
 AHS  HE13  CE1  CZ    109.34  3.000
 AHS  HE12  CE1  CZ    110.33  3.000
 AHS  HE13  CE1  CD1   109.04  3.000
 AHS  HE12  CE1  CD1   110.03  3.000
 AHS  CZ    CE1  CD1   111.58  3.000
 AHS  HE22  CE2  HE23  106.36  3.000
 AHS  HE22  CE2  CZ    110.32  3.000
 AHS  HE23  CE2  CZ    109.42  3.000
 AHS  HE22  CE2  CD2   110.09  3.000
 AHS  HE23  CE2  CD2   109.40  3.000
 AHS  CZ    CE2  CD2   111.13  3.000
 AHS  HZ3   CZ   HZ2   106.55  3.000
 AHS  HZ3   CZ   CE2   110.45  3.000
 AHS  HZ2   CZ   CE2   109.05  3.000
 AHS  HZ3   CZ   CE1   110.43  3.000
 AHS  HZ2   CZ   CE1   109.20  3.000
 AHS  CE2   CZ   CE1   111.04  3.000
 AHS  HH    CH   CM    108.03  3.000
 AHS  HH    CH   OH    107.17  3.000
 AHS  CM    CH   OH    111.84  3.000
 AHS  HH    CH   CA    109.57  3.000
 AHS  CM    CH   CA    110.80  3.000
 AHS  OH    CH   CA    109.35  3.000
 AHS  HO    OH   CH    103.64  3.000
 AHS  HM2   CM   HM1   106.08  3.000
 AHS  HM2   CM   N1    110.78  3.000
 AHS  HM1   CM   N1    108.24  3.000
 AHS  HM2   CM   CH    108.23  3.000
 AHS  HM1   CM   CH    108.86  3.000
 AHS  N1    CM   CH    114.32  3.000
 AHS  C     N1   CB2   122.12  3.000
 AHS  C     N1   CM    120.35  3.000
 AHS  CB2   N1   CM    117.52  3.000
 AHS  HB22  CB2  HB21  106.74  3.000
 AHS  HB22  CB2  CG2   108.14  3.000
 AHS  HB21  CB2  CG2   108.96  3.000
 AHS  HB22  CB2  N1    109.05  3.000
 AHS  HB21  CB2  N1    108.81  3.000
 AHS  CG2   CB2  N1    114.85  3.000
 AHS  HG2   CG2  CD4   107.85  3.000
 AHS  HG2   CG2  CD3   108.05  3.000
 AHS  CD4   CG2  CD3   110.90  3.000
 AHS  HG2   CG2  CB2   107.95  3.000
 AHS  CD4   CG2  CB2   109.62  3.000
 AHS  CD3   CG2  CB2   112.31  3.000
 AHS  HD33  CD3  HD32  107.60  3.000
 AHS  HD33  CD3  HD31  107.89  3.000
 AHS  HD32  CD3  HD31  107.71  3.000
 AHS  HD33  CD3  CG2   110.95  3.000
 AHS  HD32  CD3  CG2   111.58  3.000
 AHS  HD31  CD3  CG2   110.94  3.000
 AHS  HD43  CD4  HD42  107.56  3.000
 AHS  HD43  CD4  HD41  107.64  3.000
 AHS  HD42  CD4  HD41  107.59  3.000
 AHS  HD43  CD4  CG2   110.73  3.000
 AHS  HD42  CD4  CG2   111.42  3.000
 AHS  HD41  CD4  CG2   111.72  3.000
 AHS  OXT   C    O     125.81  3.000
 AHS  OXT   C    N1    116.50  3.000
 AHS  O     C    N1    117.68  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
 AHS  Var_01  CZ    CE1  CD1  CG     55.23  30.0  1
 AHS  Var_02  CZ    CE2  CD2  CG    -55.48  30.0  1
 AHS  Var_03  CE1   CZ   CE2  CD2    55.15  30.0  1
 AHS  Var_04  CB2   N1   CM   CH    100.99  30.0  3
 AHS  Var_05  CG2   CB2  N1   CM     79.87  30.0  3
 AHS  Var_06  O     C    N1   CM    178.05  30.0  2
 AHS  Var_07  CD3   CG2  CB2  N1     59.28  30.0  3
 AHS  Var_08  HD31  CD3  CG2  CB2  -178.91  30.0  3
 AHS  Var_09  HD41  CD4  CG2  CB2    57.94  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
 AHS  chir_01  CA  N   CB   CH   negativ
 AHS  chir_02  CG  CB  CD1  CD2  positiv
 AHS  chir_03  CH  OH  CA   CM   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
 AHS  plan-1  N1   0.020
 AHS  plan-1  C    0.020
 AHS  plan-1  O    0.020
 AHS  plan-1  OXT  0.020

