# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 08:19:29 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: N-(3-carboxypropanoyl)-L-norvaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)CCC(O)=O)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
 SN0  SN0  N-(3-carboxypropanoyl)-L-norvaline  ligand  30  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SN0
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
 SN0  CA    C  CH1   0  -0.175   1.9591  -0.1908  -0.2905
 SN0  C     C  C     0   0.544   2.1948  -1.6109   0.2028
 SN0  OXT   O  OH1   0  -0.592   3.1592  -2.2058  -0.4855
 SN0  O     O  O     0  -0.435   1.6111  -2.1223   1.1222
 SN0  CB    C  CH2   0  -0.460   3.0595   0.7350   0.2394
 SN0  CG    C  CH2   0  -0.421   2.9509   2.1584  -0.2972
 SN0  CD    C  CH3   0  -0.664   4.1003   3.0333   0.1823
 SN0  N1    N  NH1   0  -0.645   0.6644   0.2753   0.1209
 SN0  C1    C  C     0   0.584  -0.4683  -0.2582  -0.3744
 SN0  O1    O  O     0  -0.494  -0.4496  -1.1210  -1.2390
 SN0  C2    C  CH2   0  -0.591  -1.7445   0.3080   0.2092
 SN0  C3    C  CH2   0  -0.578  -2.9841  -0.3094  -0.4070
 SN0  C4    C  C     0   0.556  -4.2570   0.2594   0.1551
 SN0  OD1   O  OH1   0  -0.596  -5.3274  -0.2951  -0.4042
 SN0  OD2   O  O     0  -0.444  -4.3253   1.1114   1.0058
 SN0  HA    H  HCH1  0   0.282   2.0152  -0.1971  -1.3832
 SN0  HO    H  HOH1  0   0.484   3.3315  -3.0896  -0.1271
 SN0  HB1   H  HCH2  0   0.257   4.0279   0.3187  -0.0463
 SN0  HB2   H  HCH2  0   0.242   3.0342   0.7418   1.3342
 SN0  HG1   H  HCH2  0   0.225   2.0030   2.6081   0.0083
 SN0  HG2   H  HCH2  0   0.225   2.9396   2.1306  -1.3905
 SN0  HD1A  H  HCH3  0   0.221   4.1323   3.0811   1.2721
 SN0  HD2   H  HCH3  0   0.221   5.0618   2.6478  -0.1603
 SN0  HD3   H  HCH3  0   0.232   4.0009   4.0530  -0.1903
 SN0  HN1   H  HNH1  0   0.406   0.6076   0.9120   0.8999
 SN0  H21   H  HCH2  0   0.281  -1.7316   0.1491   1.2907
 SN0  H22   H  HCH2  0   0.281  -1.7411   1.3917   0.0669
 SN0  H31   H  HCH2  0   0.287  -2.9969  -0.1645  -1.4903
 SN0  H32   H  HCH2  0   0.288  -2.9993  -1.3917  -0.2560
 SN0  HD1   H  HOH1  0   0.479  -6.1340   0.0870  -0.0273

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
 SN0  CA   C     single  1.522  0.020  1.522
 SN0  CA   CB    single  1.533  0.020  1.533
 SN0  CA   N1    single  1.436  0.020  1.436
 SN0  CA   HA    single  0.970  0.020  1.090
 SN0  C    OXT   single  1.326  0.020  1.326
 SN0  C    O     double  1.203  0.020  1.203
 SN0  OXT  HO    single  0.850  0.020  0.980
 SN0  CB   CG    single  1.525  0.020  1.525
 SN0  CB   HB1   single  0.970  0.020  1.090
 SN0  CB   HB2   single  0.970  0.020  1.090
 SN0  CG   CD    single  1.522  0.020  1.522
 SN0  CG   HG1   single  0.970  0.020  1.090
 SN0  CG   HG2   single  0.970  0.020  1.090
 SN0  CD   HD1A  single  0.970  0.020  1.090
 SN0  CD   HD2   single  0.970  0.020  1.090
 SN0  CD   HD3   single  0.970  0.020  1.090
 SN0  N1   C1    single  1.346  0.020  1.346
 SN0  N1   HN1   single  0.860  0.020  1.020
 SN0  C1   O1    double  1.222  0.020  1.222
 SN0  C1   C2    single  1.513  0.020  1.513
 SN0  C2   C3    single  1.516  0.020  1.516
 SN0  C2   H21   single  0.970  0.020  1.090
 SN0  C2   H22   single  0.970  0.020  1.090
 SN0  C3   C4    single  1.503  0.020  1.503
 SN0  C3   H31   single  0.970  0.020  1.090
 SN0  C3   H32   single  0.970  0.020  1.090
 SN0  C4   OD1   single  1.329  0.020  1.329
 SN0  C4   OD2   double  1.206  0.020  1.206
 SN0  OD1  HD1   single  0.850  0.020  0.980

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
 SN0  HA    CA   N1    109.52  3.000
 SN0  HA    CA   CB    108.18  3.000
 SN0  N1    CA   CB    110.62  3.000
 SN0  HA    CA   C     108.08  3.000
 SN0  N1    CA   C     110.46  3.000
 SN0  CB    CA   C     109.91  3.000
 SN0  O     C    OXT   123.97  3.000
 SN0  O     C    CA    124.71  3.000
 SN0  OXT   C    CA    111.29  3.000
 SN0  HO    OXT  C     110.28  3.000
 SN0  HB2   CB   HB1   106.52  3.000
 SN0  HB2   CB   CG    110.14  3.000
 SN0  HB1   CB   CG    109.08  3.000
 SN0  HB2   CB   CA    109.44  3.000
 SN0  HB1   CB   CA    108.42  3.000
 SN0  CG    CB   CA    113.02  3.000
 SN0  HG2   CG   HG1   106.32  3.000
 SN0  HG2   CG   CD    109.71  3.000
 SN0  HG1   CG   CD    109.29  3.000
 SN0  HG2   CG   CB    109.20  3.000
 SN0  HG1   CG   CB    110.34  3.000
 SN0  CD    CG   CB    111.83  3.000
 SN0  HD3   CD   HD2   107.66  3.000
 SN0  HD3   CD   HD1A  107.64  3.000
 SN0  HD2   CD   HD1A  107.65  3.000
 SN0  HD3   CD   CG    111.17  3.000
 SN0  HD2   CD   CG    111.31  3.000
 SN0  HD1A  CD   CG    111.22  3.000
 SN0  HN1   N1   C1    119.16  3.000
 SN0  HN1   N1   CA    118.51  3.000
 SN0  C1    N1   CA    121.63  3.000
 SN0  C2    C1   O1    123.37  3.000
 SN0  C2    C1   N1    114.79  3.000
 SN0  O1    C1   N1    121.83  3.000
 SN0  H22   C2   H21   105.84  3.000
 SN0  H22   C2   C3    110.70  3.000
 SN0  H21   C2   C3    110.65  3.000
 SN0  H22   C2   C1    108.55  3.000
 SN0  H21   C2   C1    108.49  3.000
 SN0  C3    C2   C1    112.36  3.000
 SN0  H32   C3   H31   105.55  3.000
 SN0  H32   C3   C4    108.13  3.000
 SN0  H31   C3   C4    108.09  3.000
 SN0  H32   C3   C2    111.01  3.000
 SN0  H31   C3   C2    111.01  3.000
 SN0  C4    C3   C2    112.73  3.000
 SN0  OD2   C4   OD1   123.09  3.000
 SN0  OD2   C4   C3    125.39  3.000
 SN0  OD1   C4   C3    111.52  3.000
 SN0  HD1   OD1  C4    110.02  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
 SN0  CONST_01  O1    C1   N1  CA     0.00   0.0  0
 SN0  CONST_02  C2    C1   N1  CA   180.00   0.0  0
 SN0  CONST_03  HN1   N1   C1  O1   180.00   0.0  0
 SN0  CONST_04  HO    OXT  C   CA   180.00   0.0  0
 SN0  CONST_05  HD1   OD1  C4  C3   180.00   0.0  0
 SN0  Var_01    CD    CG   CB  CA  -176.75  30.0  3
 SN0  Var_02    C3    C2   C1  N1   178.79  30.0  3
 SN0  Var_03    C4    C3   C2  C1  -179.31  30.0  3
 SN0  Var_04    OD1   C4   C3  C2   179.81  30.0  3
 SN0  Var_05    HD1A  CD   CG  CB   -58.88  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
 SN0  chir_01  CA  C  CB  N1  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
 SN0  plan-1  CA   0.020
 SN0  plan-1  N1   0.020
 SN0  plan-1  C1   0.020
 SN0  plan-1  O1   0.020
 SN0  plan-1  C2   0.020
 SN0  plan-1  HN1  0.020
 SN0  plan-2  CA   0.020
 SN0  plan-2  C    0.020
 SN0  plan-2  OXT  0.020
 SN0  plan-2  O    0.020
 SN0  plan-2  HO   0.020
 SN0  plan-3  C3   0.020
 SN0  plan-3  C4   0.020
 SN0  plan-3  OD1  0.020
 SN0  plan-3  OD2  0.020
 SN0  plan-3  HD1  0.020

