# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:00:39 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: N-hydroxy-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)C(=O)NO
#
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
 LNO  LNO  'N-hydroxy-L-leucinamide  '  ligand  24  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LNO
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
 LNO  N     N  NH2   0  -0.787  -1.7990   0.6988   0.0704
 LNO  CA    C  CH1   0  -0.252  -0.3818   0.4384  -0.0962
 LNO  C     C  C     0   0.539  -0.1726  -0.1590  -1.4797
 LNO  O     O  O     0  -0.476  -0.9031  -1.0165  -1.9421
 LNO  CB    C  CH2   0  -0.412   0.2513  -0.5172   0.9295
 LNO  CG    C  CH1   0  -0.243   0.0682  -0.1045   2.3904
 LNO  CD1   C  CH3   0  -0.648   0.6814  -1.1615   3.3037
 LNO  CD2   C  CH3   0  -0.663   0.6711   1.2656   2.6835
 LNO  N2    N  NH1   0  -0.374   0.8937   0.3442  -2.1287
 LNO  ON2   O  OH1   0  -0.545   1.3590  -0.2734  -3.2517
 LNO  HN1   H  HNH2  0   0.355  -1.9559   1.1760   0.9488
 LNO  HN2A  H  HNH2  0   0.344  -2.3045  -0.1771   0.1299
 LNO  HA    H  HCH1  0   0.259   0.1343   1.4021  -0.0426
 LNO  HB1   H  HCH2  0   0.221   1.3244  -0.6063   0.7204
 LNO  HB2   H  HCH2  0   0.232  -0.1747  -1.5160   0.7867
 LNO  HG    H  HCH1  0   0.213  -1.0058  -0.0639   2.6049
 LNO  HD11  H  HCH3  0   0.227   0.5078  -0.9254   4.3547
 LNO  HD12  H  HCH3  0   0.225   0.2596  -2.1500   3.1120
 LNO  HD13  H  HCH3  0   0.214   1.7619  -1.2269   3.1526
 LNO  HD21  H  HCH3  0   0.217   1.7368   1.2792   2.4410
 LNO  HD22  H  HCH3  0   0.229   0.1941   2.0661   2.1157
 LNO  HD23  H  HCH3  0   0.231   0.5693   1.5177   3.7405
 LNO  HN2   H  HNH1  0   0.415   1.5693   0.9351  -1.6647
 LNO  HO2   H  HOH1  0   0.478   1.0391   0.2513  -3.9967

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
 LNO  N    CA    single  1.451  0.020  1.451
 LNO  N    HN1   single  0.890  0.020  1.040
 LNO  N    HN2A  single  0.890  0.020  1.040
 LNO  CA   C     single  1.522  0.020  1.522
 LNO  CA   CB    single  1.538  0.020  1.538
 LNO  CA   HA    single  0.970  0.020  1.090
 LNO  C    O     double  1.218  0.020  1.218
 LNO  C    N2    single  1.346  0.020  1.346
 LNO  CB   CG    single  1.529  0.020  1.529
 LNO  CB   HB1   single  0.970  0.020  1.090
 LNO  CB   HB2   single  0.970  0.020  1.090
 LNO  CG   CD1   single  1.526  0.020  1.526
 LNO  CG   CD2   single  1.525  0.020  1.525
 LNO  CG   HG    single  0.970  0.020  1.090
 LNO  CD1  HD11  single  0.970  0.020  1.090
 LNO  CD1  HD12  single  0.970  0.020  1.090
 LNO  CD1  HD13  single  0.970  0.020  1.090
 LNO  CD2  HD21  single  0.970  0.020  1.090
 LNO  CD2  HD22  single  0.970  0.020  1.090
 LNO  CD2  HD23  single  0.970  0.020  1.090
 LNO  N2   ON2   single  1.363  0.020  1.363
 LNO  N2   HN2   single  0.890  0.020  1.040
 LNO  ON2  HO2   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
 LNO  HN2A  N    HN1   106.23  3.000
 LNO  HN2A  N    CA    109.82  3.000
 LNO  HN1   N    CA    109.62  3.000
 LNO  HA    CA   CB    108.68  3.000
 LNO  HA    CA   C     108.99  3.000
 LNO  CB    CA   C     107.81  3.000
 LNO  HA    CA   N     107.28  3.000
 LNO  CB    CA   N     115.92  3.000
 LNO  C     CA   N     108.02  3.000
 LNO  N2    C    O     123.75  3.000
 LNO  N2    C    CA    113.61  3.000
 LNO  O     C    CA    122.64  3.000
 LNO  HB2   CB   HB1   106.35  3.000
 LNO  HB2   CB   CG    108.91  3.000
 LNO  HB1   CB   CG    108.74  3.000
 LNO  HB2   CB   CA    108.63  3.000
 LNO  HB1   CB   CA    109.03  3.000
 LNO  CG    CB   CA    114.84  3.000
 LNO  HG    CG   CD2   108.45  3.000
 LNO  HG    CG   CD1   107.61  3.000
 LNO  CD2   CG   CD1   110.39  3.000
 LNO  HG    CG   CB    108.32  3.000
 LNO  CD2   CG   CB    112.25  3.000
 LNO  CD1   CG   CB    109.68  3.000
 LNO  HD13  CD1  HD12  107.68  3.000
 LNO  HD13  CD1  HD11  107.66  3.000
 LNO  HD12  CD1  HD11  107.67  3.000
 LNO  HD13  CD1  CG    110.86  3.000
 LNO  HD12  CD1  CG    111.53  3.000
 LNO  HD11  CD1  CG    111.26  3.000
 LNO  HD23  CD2  HD22  107.08  3.000
 LNO  HD23  CD2  HD21  107.63  3.000
 LNO  HD22  CD2  HD21  107.55  3.000
 LNO  HD23  CD2  CG    110.90  3.000
 LNO  HD22  CD2  CG    112.72  3.000
 LNO  HD21  CD2  CG    110.73  3.000
 LNO  HN2   N2   ON2   114.52  3.000
 LNO  HN2   N2   C     121.81  3.000
 LNO  ON2   N2   C     119.88  3.000
 LNO  HO2   ON2  N2    106.04  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
 LNO  CONST_01  ON2   N2   C   CA   180.00   0.0  0
 LNO  CONST_02  ON2   N2   C   O      0.00   0.0  0
 LNO  CONST_03  HN2   N2   C   CA     0.00   0.0  0
 LNO  Var_01    CD1   CG   CB  CA   177.39  30.0  3
 LNO  Var_02    HD11  CD1  CG  CB  -176.28  30.0  3
 LNO  Var_03    HD21  CD2  CG  CB   -57.95  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
 LNO  chir_01  CA  N  C  CB  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
 LNO  plan-1  CA   0.020
 LNO  plan-1  C    0.020
 LNO  plan-1  O    0.020
 LNO  plan-1  N2   0.020
 LNO  plan-1  ON2  0.020
 LNO  plan-1  HN2  0.020

