# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:08:54 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: methyl N-acetyl-N-hydroxy-D-leucinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](CC(C)C)N(O)C(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
 INC  INC  'methyl N-acetyl-N-hydroxy-D-leucinate'  ligand  31  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_INC
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
 INC  CA1   C  CH3   0  -0.762  -3.2444  -0.0960  -1.0812
 INC  C1    C  C     0   0.510  -1.8733  -0.4103  -0.5490
 INC  O1    O  O     0  -0.483  -1.5304  -1.5279  -0.1986
 INC  N2    N  NT    0  -0.186  -0.9924   0.6201  -0.4873
 INC  OH2   O  OH1   0  -0.546  -1.4446   1.8902  -0.7273
 INC  CA2   C  CH1   0  -0.250   0.3002   0.5025   0.1502
 INC  CB2   C  CH2   0  -0.413   1.2761  -0.4479  -0.5541
 INC  CG2   C  CH1   0  -0.235   1.3550  -0.2570  -2.0687
 INC  CD1   C  CH3   0  -0.666   1.7523   1.1643  -2.4553
 INC  CD2   C  CH3   0  -0.652   2.3417  -1.2635  -2.6533
 INC  C2    C  C     0   0.627   0.0902   0.2211   1.6358
 INC  O2    O  O     0  -0.449  -0.9383   0.4636   2.2145
 INC  O3    O  O2    0  -0.445   1.1736  -0.2556   2.2149
 INC  C3    C  CH3   0  -0.426   1.1217  -0.4941   3.6242
 INC  HA11  H  HCH3  0   0.268  -3.1995   0.4025  -2.0487
 INC  HA12  H  HCH3  0   0.259  -3.8027  -1.0224  -1.1855
 INC  HA13  H  HCH3  0   0.265  -3.7899   0.5604  -0.4016
 INC  HO2   H  HOH1  0   0.470  -1.7949   2.2271   0.1113
 INC  HA2   H  HCH1  0   0.323   0.7334   1.5072   0.1095
 INC  HB21  H  HCH2  0   0.238   2.2690  -0.2688  -0.1329
 INC  HB22  H  HCH2  0   0.244   1.0220  -1.4844  -0.3336
 INC  HG2   H  HCH1  0   0.225   0.3711  -0.4691  -2.4993
 INC  HD11  H  HCH3  0   0.231   1.8723   1.2530  -3.5363
 INC  HD12  H  HCH3  0   0.228   1.0087   1.9028  -2.1532
 INC  HD13  H  HCH3  0   0.216   2.7030   1.4409  -1.9929
 INC  HD21  H  HCH3  0   0.214   3.3557  -1.0763  -2.2914
 INC  HD22  H  HCH3  0   0.226   2.0771  -2.2873  -2.3828
 INC  HD23  H  HCH3  0   0.228   2.3637  -1.2017  -3.7425
 INC  H31   H  HCH3  0   0.255   2.1082  -0.8522   3.9014
 INC  H32   H  HCH3  0   0.243   0.8983   0.4202   4.1725
 INC  H33   H  HCH3  0   0.244   0.3781  -1.2520   3.8675

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
 INC  CA1  C1    single  1.504  0.020  1.504
 INC  CA1  HA11  single  0.970  0.020  1.090
 INC  CA1  HA12  single  0.970  0.020  1.090
 INC  CA1  HA13  single  0.970  0.020  1.090
 INC  C1   O1    double  1.220  0.020  1.220
 INC  C1   N2    single  1.357  0.020  1.357
 INC  N2   OH2   single  1.369  0.020  1.369
 INC  N2   CA2   single  1.446  0.020  1.446
 INC  OH2  HO2   single  0.850  0.020  0.980
 INC  CA2  CB2   single  1.534  0.020  1.534
 INC  CA2  C2    single  1.527  0.020  1.527
 INC  CA2  HA2   single  0.970  0.020  1.090
 INC  CB2  CG2   single  1.529  0.020  1.529
 INC  CB2  HB21  single  0.970  0.020  1.090
 INC  CB2  HB22  single  0.970  0.020  1.090
 INC  CG2  CD1   single  1.526  0.020  1.526
 INC  CG2  CD2   single  1.526  0.020  1.526
 INC  CG2  HG2   single  0.970  0.020  1.090
 INC  CD1  HD11  single  0.970  0.020  1.090
 INC  CD1  HD12  single  0.970  0.020  1.090
 INC  CD1  HD13  single  0.970  0.020  1.090
 INC  CD2  HD21  single  0.970  0.020  1.090
 INC  CD2  HD22  single  0.970  0.020  1.090
 INC  CD2  HD23  single  0.970  0.020  1.090
 INC  C2   O2    double  1.205  0.020  1.205
 INC  C2   O3    single  1.318  0.020  1.318
 INC  O3   C3    single  1.430  0.020  1.430
 INC  C3   H31   single  0.970  0.020  1.090
 INC  C3   H32   single  0.970  0.020  1.090
 INC  C3   H33   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
 INC  HA13  CA1  HA12  108.41  3.000
 INC  HA13  CA1  HA11  107.37  3.000
 INC  HA12  CA1  HA11  109.03  3.000
 INC  HA13  CA1  C1    111.17  3.000
 INC  HA12  CA1  C1    108.92  3.000
 INC  HA11  CA1  C1    111.86  3.000
 INC  N2    C1   O1    119.99  3.000
 INC  N2    C1   CA1   116.69  3.000
 INC  O1    C1   CA1   123.31  3.000
 INC  CA2   N2   OH2   116.61  3.000
 INC  CA2   N2   C1    122.58  3.000
 INC  OH2   N2   C1    118.81  3.000
 INC  HO2   OH2  N2    106.87  3.000
 INC  HA2   CA2  C2    105.05  3.000
 INC  HA2   CA2  CB2   107.45  3.000
 INC  C2    CA2  CB2   114.85  3.000
 INC  HA2   CA2  N2    105.23  3.000
 INC  C2    CA2  N2    108.73  3.000
 INC  CB2   CA2  N2    114.63  3.000
 INC  HB22  CB2  HB21  106.84  3.000
 INC  HB22  CB2  CG2   109.35  3.000
 INC  HB21  CB2  CG2   108.32  3.000
 INC  HB22  CB2  CA2   110.37  3.000
 INC  HB21  CB2  CA2   107.42  3.000
 INC  CG2   CB2  CA2   114.23  3.000
 INC  HG2   CG2  CD2   107.62  3.000
 INC  HG2   CG2  CD1   108.35  3.000
 INC  CD2   CG2  CD1   110.43  3.000
 INC  HG2   CG2  CB2   108.61  3.000
 INC  CD2   CG2  CB2   109.31  3.000
 INC  CD1   CG2  CB2   112.39  3.000
 INC  HD13  CD1  HD12  107.73  3.000
 INC  HD13  CD1  HD11  107.63  3.000
 INC  HD12  CD1  HD11  107.12  3.000
 INC  HD13  CD1  CG2   110.80  3.000
 INC  HD12  CD1  CG2   112.53  3.000
 INC  HD11  CD1  CG2   110.82  3.000
 INC  HD23  CD2  HD22  107.78  3.000
 INC  HD23  CD2  HD21  107.59  3.000
 INC  HD22  CD2  HD21  107.67  3.000
 INC  HD23  CD2  CG2   110.98  3.000
 INC  HD22  CD2  CG2   111.53  3.000
 INC  HD21  CD2  CG2   111.10  3.000
 INC  O3    C2   O2    124.31  3.000
 INC  O3    C2   CA2   112.41  3.000
 INC  O2    C2   CA2   123.21  3.000
 INC  C3    O3   C2    117.62  3.000
 INC  H33   C3   H32   109.37  3.000
 INC  H33   C3   H31   109.50  3.000
 INC  H32   C3   H31   109.56  3.000
 INC  H33   C3   O3    111.15  3.000
 INC  H32   C3   O3    111.31  3.000
 INC  H31   C3   O3    105.88  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
 INC  CONST_01  OH2   N2   C1   CA1     0.00   0.0  0
 INC  CONST_02  CA2   N2   C1   CA1   180.00   0.0  0
 INC  CONST_03  OH2   N2   C1   O1    180.00   0.0  0
 INC  CONST_04  CA2   N2   C1   O1      0.00   0.0  0
 INC  Var_01    CD1   CG2  CB2  CA2    57.61  30.0  3
 INC  Var_02    HA11  CA1  C1   O1   -126.20  30.0  3
 INC  Var_03    HD11  CD1  CG2  CB2   175.84  30.0  3
 INC  Var_04    HD21  CD2  CG2  CB2   -64.58  30.0  3
 INC  Var_05    H31   C3   O3   C2   -178.44  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
 INC  chir_01  CA2  N2  CB2  C2  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
 INC  plan-1  CA1  0.020
 INC  plan-1  C1   0.020
 INC  plan-1  O1   0.020
 INC  plan-1  N2   0.020
 INC  plan-1  OH2  0.020
 INC  plan-1  CA2  0.020
 INC  plan-2  CA2  0.020
 INC  plan-2  C2   0.020
 INC  plan-2  O2   0.020
 INC  plan-2  O3   0.020

