# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:57:54 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)OC(=O)[C@H](O)[C@@H](N)CC1CCCCC1
#
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
 NOR  NOR  'propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate'  peptide  42  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NOR
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
 NOR  N     N  NH2   0  -0.801   0.0908   0.6424   1.5910
 NOR  CA    C  CH1   0  -0.131  -0.0119   0.5251   0.1425
 NOR  CB    C  CH2   0  -0.413  -1.3564   0.9610  -0.4451
 NOR  CG    C  CH1   0  -0.233  -2.5691   0.2218   0.1185
 NOR  CD1   C  CH2   0  -0.424  -2.5286  -1.2833  -0.1544
 NOR  CD2   C  CH2   0  -0.411  -3.8607   0.8177  -0.4429
 NOR  CE1   C  CH2   0  -0.428  -3.7692  -1.9920   0.3815
 NOR  CE2   C  CH2   0  -0.432  -5.1035   0.1176   0.0958
 NOR  CZ    C  CH2   0  -0.428  -5.0511  -1.3826  -0.1746
 NOR  CH    C  CH1   0  -0.064   1.1423   1.3125  -0.4987
 NOR  OH    O  OH1   0  -0.661   1.0329   2.6962  -0.3101
 NOR  C     C  C     0   0.571   2.4678   0.8141   0.0561
 NOR  O1    O  O     0  -0.453   3.1930   1.4876   0.7460
 NOR  O2    O  O2    0  -0.459   2.7100  -0.4309  -0.3041
 NOR  CM    C  CH1   0   0.008   3.9057  -1.0937   0.1713
 NOR  CM1   C  CH3   0  -0.669   3.6086  -2.5776   0.1278
 NOR  CM2   C  CH3   0  -0.677   5.0913  -0.7130  -0.6947
 NOR  HN1   H  HNH2  0   0.341  -0.2815   1.5356   1.8932
 NOR  HN2   H  HNH2  0   0.356  -0.4902  -0.0572   2.0349
 NOR  HA    H  HCH1  0   0.246   0.1532  -0.5256  -0.1087
 NOR  HB1   H  HCH2  0   0.224  -1.4876   2.0340  -0.2708
 NOR  HB2   H  HCH2  0   0.211  -1.3323   0.8262  -1.5332
 NOR  HG    H  HCH1  0   0.199  -2.5876   0.3680   1.2078
 NOR  HD11  H  HCH2  0   0.205  -2.4501  -1.4446  -1.2368
 NOR  HD12  H  HCH2  0   0.226  -1.6352  -1.7340   0.2877
 NOR  HD21  H  HCH2  0   0.222  -3.9011   1.8881  -0.2203
 NOR  HD22  H  HCH2  0   0.203  -3.8453   0.7308  -1.5364
 NOR  HE11  H  HCH2  0   0.225  -3.7215  -3.0588   0.1494
 NOR  HE12  H  HCH2  0   0.207  -3.7799  -1.9133   1.4743
 NOR  HE21  H  HCH2  0   0.207  -5.1797   0.2883   1.1755
 NOR  HE22  H  HCH2  0   0.224  -6.0019   0.5526  -0.3493
 NOR  HZ1   H  HCH2  0   0.206  -5.0995  -1.5569  -1.2553
 NOR  HZ2   H  HCH2  0   0.224  -5.9244  -1.8777   0.2578
 NOR  HC    H  HCH1  0   0.267   1.1266   1.1320  -1.5790
 NOR  HH    H  HOH1  0   0.445   1.3997   2.9199   0.5531
 NOR  HM    H  HCH1  0   0.241   4.0874  -0.7881   1.2041
 NOR  HM11  H  HCH3  0   0.231   3.4036  -2.9131  -0.8901
 NOR  HM12  H  HCH3  0   0.236   4.4719  -3.1324   0.4948
 NOR  HM13  H  HCH3  0   0.242   2.7560  -2.8323   0.7575
 NOR  HM21  H  HCH3  0   0.231   4.9296  -1.0073  -1.7328
 NOR  HM22  H  HCH3  0   0.244   5.2936   0.3569  -0.6634
 NOR  HM23  H  HCH3  0   0.240   5.9826  -1.2281  -0.3354

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
 NOR  N    CA    single  1.458  0.019  1.458
 NOR  N    HN1   single  0.890  0.020  1.040
 NOR  N    HN2   single  0.890  0.020  1.040
 NOR  CA   CB    single  1.521  0.033  1.521
 NOR  CA   CH    single  1.537  0.020  1.537
 NOR  CA   HA    single  0.970  0.020  0.970
 NOR  CB   CG    single  1.528  0.020  1.528
 NOR  CB   HB1   single  0.970  0.020  1.090
 NOR  CB   HB2   single  0.970  0.020  1.090
 NOR  CG   CD1   single  1.530  0.020  1.530
 NOR  CG   CD2   single  1.529  0.020  1.529
 NOR  CG   HG    single  0.970  0.020  1.090
 NOR  CD1  CE1   single  1.526  0.020  1.526
 NOR  CD1  HD11  single  0.970  0.020  1.090
 NOR  CD1  HD12  single  0.970  0.020  1.090
 NOR  CD2  CE2   single  1.525  0.020  1.525
 NOR  CD2  HD21  single  0.970  0.020  1.090
 NOR  CD2  HD22  single  0.970  0.020  1.090
 NOR  CE1  CZ    single  1.524  0.020  1.524
 NOR  CE1  HE11  single  0.970  0.020  1.090
 NOR  CE1  HE12  single  0.970  0.020  1.090
 NOR  CE2  CZ    single  1.525  0.020  1.525
 NOR  CE2  HE21  single  0.970  0.020  1.090
 NOR  CE2  HE22  single  0.970  0.020  1.090
 NOR  CZ   HZ1   single  0.970  0.020  1.090
 NOR  CZ   HZ2   single  0.970  0.020  1.090
 NOR  CH   OH    single  1.401  0.020  1.401
 NOR  CH   C     single  1.521  0.020  1.521
 NOR  CH   HC    single  0.970  0.020  1.090
 NOR  OH   HH    single  0.850  0.020  0.980
 NOR  C    O1    double  1.206  0.020  1.206
 NOR  C    O2    single  1.319  0.020  1.319
 NOR  O2   CM    single  1.447  0.020  1.447
 NOR  CM   CM1   single  1.514  0.020  1.514
 NOR  CM   CM2   single  1.517  0.020  1.517
 NOR  CM   HM    single  0.970  0.020  1.090
 NOR  CM1  HM11  single  0.970  0.020  1.090
 NOR  CM1  HM12  single  0.970  0.020  1.090
 NOR  CM1  HM13  single  0.970  0.020  1.090
 NOR  CM2  HM21  single  0.970  0.020  1.090
 NOR  CM2  HM22  single  0.970  0.020  1.090
 NOR  CM2  HM23  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
 NOR  HN2   N    HN1   105.51  3.000
 NOR  HN2   N    CA    109.89  3.000
 NOR  HN1   N    CA    109.97  3.000
 NOR  HA    CA   CH    106.45  3.000
 NOR  HA    CA   CB    109.00  3.000
 NOR  CH    CA   CB    110.70  3.000
 NOR  HA    CA   N     110.00  3.000
 NOR  CH    CA   N     108.70  3.000
 NOR  CB    CA   N     110.40  1.500
 NOR  HB2   CB   HB1   106.32  3.000
 NOR  HB2   CB   CG    108.90  3.000
 NOR  HB1   CB   CG    108.68  3.000
 NOR  HB2   CB   CA    109.06  3.000
 NOR  HB1   CB   CA    108.86  3.000
 NOR  CG    CB   CA    114.69  3.000
 NOR  HG    CG   CD2   107.32  3.000
 NOR  HG    CG   CD1   107.94  3.000
 NOR  CD2   CG   CD1   109.89  3.000
 NOR  HG    CG   CB    108.34  3.000
 NOR  CD2   CG   CB    110.27  3.000
 NOR  CD1   CG   CB    112.90  3.000
 NOR  HD12  CD1  HD11  106.24  3.000
 NOR  HD12  CD1  CE1   109.31  3.000
 NOR  HD11  CD1  CE1   109.65  3.000
 NOR  HD12  CD1  CG    110.78  3.000
 NOR  HD11  CD1  CG    108.81  3.000
 NOR  CE1   CD1  CG    111.88  3.000
 NOR  HD22  CD2  HD21  106.31  3.000
 NOR  HD22  CD2  CE2   109.10  3.000
 NOR  HD21  CD2  CE2   110.32  3.000
 NOR  HD22  CD2  CG    108.85  3.000
 NOR  HD21  CD2  CG    109.74  3.000
 NOR  CE2   CD2  CG    112.32  3.000
 NOR  HE12  CE1  HE11  106.41  3.000
 NOR  HE12  CE1  CZ    109.08  3.000
 NOR  HE11  CE1  CZ    110.45  3.000
 NOR  HE12  CE1  CD1   108.96  3.000
 NOR  HE11  CE1  CD1   110.08  3.000
 NOR  CZ    CE1  CD1   111.71  3.000
 NOR  HE22  CE2  HE21  106.39  3.000
 NOR  HE22  CE2  CZ    110.33  3.000
 NOR  HE21  CE2  CZ    109.28  3.000
 NOR  HE22  CE2  CD2   110.08  3.000
 NOR  HE21  CE2  CD2   109.47  3.000
 NOR  CZ    CE2  CD2   111.16  3.000
 NOR  HZ2   CZ   HZ1   106.43  3.000
 NOR  HZ2   CZ   CE2   110.36  3.000
 NOR  HZ1   CZ   CE2   109.25  3.000
 NOR  HZ2   CZ   CE1   110.27  3.000
 NOR  HZ1   CZ   CE1   109.47  3.000
 NOR  CE2   CZ   CE1   110.94  3.000
 NOR  HC    CH   C     108.55  3.000
 NOR  HC    CH   OH    107.13  3.000
 NOR  C     CH   OH    110.04  3.000
 NOR  HC    CH   CA    108.43  3.000
 NOR  C     CH   CA    109.53  3.000
 NOR  OH    CH   CA    113.03  3.000
 NOR  HH    OH   CH    108.66  3.000
 NOR  O2    C    O1    124.96  3.000
 NOR  O2    C    CH    111.71  3.000
 NOR  O1    C    CH    123.33  3.000
 NOR  CM    O2   C     119.63  3.000
 NOR  HM    CM   CM2   109.85  3.000
 NOR  HM    CM   CM1   109.51  3.000
 NOR  CM2   CM   CM1   112.52  3.000
 NOR  HM    CM   O2    108.66  3.000
 NOR  CM2   CM   O2    110.08  3.000
 NOR  CM1   CM   O2    106.10  3.000
 NOR  HM13  CM1  HM12  107.83  3.000
 NOR  HM13  CM1  HM11  108.67  3.000
 NOR  HM12  CM1  HM11  107.84  3.000
 NOR  HM13  CM1  CM    111.46  3.000
 NOR  HM12  CM1  CM    109.50  3.000
 NOR  HM11  CM1  CM    111.40  3.000
 NOR  HM23  CM2  HM22  107.62  3.000
 NOR  HM23  CM2  HM21  107.89  3.000
 NOR  HM22  CM2  HM21  108.65  3.000
 NOR  HM23  CM2  CM    109.41  3.000
 NOR  HM22  CM2  CM    112.04  3.000
 NOR  HM21  CM2  CM    111.08  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
 NOR  Var_01  CZ    CE1  CD1  CG    55.51  30.0  1
 NOR  Var_02  CZ    CE2  CD2  CG   -55.85  30.0  1
 NOR  Var_03  CE1   CZ   CE2  CD2   54.81  30.0  1
 NOR  Var_04  CM1   CM   O2   C    155.54  30.0  3
 NOR  Var_05  HM11  CM1  CM   O2    61.85  30.0  3
 NOR  Var_06  HM21  CM2  CM   O2   -60.25  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
 NOR  chir_01  CA  N   CB   CH   negativ
 NOR  chir_02  CG  CB  CD1  CD2  positiv
 NOR  chir_03  CH  OH  CA   C    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
 NOR  plan-1  CH  0.020
 NOR  plan-1  C   0.020
 NOR  plan-1  O1  0.020
 NOR  plan-1  O2  0.020

