# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:27:17 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-hydroxy-N-methyl-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](CC(C)(C)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
 MHL  MHL  4-hydroxy-N-methyl-L-leucine  L-peptide  25  11  .  2016-04-26  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MHL
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
 MHL  N     N  NH1    0  -0.577   8.9218  38.9298  15.2234
 MHL  CA    C  CH1    0  -0.243   7.6390  39.2801  14.6243
 MHL  CB    C  CH2    0  -0.429   7.5713  39.0005  13.1225
 MHL  CG    C  CT     0   0.214   8.4038  39.8863  12.1853
 MHL  CD1   C  CH3    0  -0.671   9.9091  39.6673  12.3264
 MHL  CD2   C  CH3    0  -0.664   7.9902  39.5838  10.7427
 MHL  C     C  C      0   0.404   6.4127  38.6918  15.3987
 MHL  O     O  O      0  -0.602   5.3084  38.6973  14.8174
 MHL  OXT   O  OC    -1  -0.606   6.6244  38.3291  16.5742
 MHL  CN    C  CH3    0  -0.529   9.2986  37.5369  15.0738
 MHL  OD3   O  OH1    0  -0.676   8.0730  41.2336  12.5009
 MHL  H     H  HNH1   0   0.331   8.8246  39.1079  16.2147
 MHL  HA    H  HCH1   0   0.225   7.5365  40.3665  14.7482
 MHL  HB2   H  HCH2   0   0.216   7.8262  37.9567  12.9161
 MHL  HB3   H  HCH2   0   0.226   6.5263  39.1077  12.8280
 MHL  HD11  H  HCH3   0   0.213  10.4561  40.3010  11.6220
 MHL  HD12  H  HCH3   0   0.237  10.2495  39.8900  13.3357
 MHL  HD13  H  HCH3   0   0.212  10.1751  38.6326  12.1042
 MHL  HD21  H  HCH3   0   0.220   8.5461  40.2065  10.0366
 MHL  HD22  H  HCH3   0   0.217   8.1881  38.5421  10.4851
 MHL  HD23  H  HCH3   0   0.224   6.9252  39.7703  10.5931
 MHL  HN1   H  HCH3   0   0.220  10.1392  37.3238  15.7357
 MHL  HN2   H  HCH3   0   0.189   8.5041  36.8172  15.3104
 MHL  HN3   H  HCH3   0   0.214   9.6387  37.3319  14.0576
 MHL  HD3   H  HOH1   0   0.436   8.5865  41.8089  11.9240

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
 MHL  N    CA    single  1.458  0.019  1.458
 MHL  N    CN    single  1.451  0.020  1.451
 MHL  N    H     single  0.860  0.020  0.860
 MHL  CA   CB    single  1.530  0.020  1.530
 MHL  CA   C     single  1.525  0.021  1.525
 MHL  CA   HA    single  0.970  0.020  0.970
 MHL  CB   CG    single  1.535  0.020  1.535
 MHL  CB   HB2   single  0.970  0.020  1.090
 MHL  CB   HB3   single  0.970  0.020  1.090
 MHL  CG   CD1   single  1.528  0.020  1.528
 MHL  CG   CD2   single  1.531  0.020  1.531
 MHL  CG   OD3   single  1.423  0.020  1.423
 MHL  CD1  HD11  single  0.970  0.020  1.090
 MHL  CD1  HD12  single  0.970  0.020  1.090
 MHL  CD1  HD13  single  0.970  0.020  1.090
 MHL  CD2  HD21  single  0.970  0.020  1.090
 MHL  CD2  HD22  single  0.970  0.020  1.090
 MHL  CD2  HD23  single  0.970  0.020  1.090
 MHL  C    O     deloc   1.231  0.020  1.231
 MHL  C    OXT   deloc   1.248  0.020  1.248
 MHL  CN   HN1   single  0.970  0.020  1.090
 MHL  CN   HN2   single  0.970  0.020  1.090
 MHL  CN   HN3   single  0.970  0.020  1.090
 MHL  OD3  HD3   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
 MHL  H     N    CN    107.16  3.000
 MHL  H     N    CA    114.00  3.000
 MHL  CN    N    CA    114.62  3.000
 MHL  HA    CA   C     109.00  3.000
 MHL  HA    CA   CB    109.00  3.000
 MHL  C     CA   CB    110.10  1.900
 MHL  HA    CA   N     110.00  3.000
 MHL  C     CA   N     111.00  2.800
 MHL  CB    CA   N     110.50  1.700
 MHL  HB3   CB   HB2   105.43  3.000
 MHL  HB3   CB   CG    107.33  3.000
 MHL  HB2   CB   CG    108.00  3.000
 MHL  HB3   CB   CA    106.83  3.000
 MHL  HB2   CB   CA    110.45  3.000
 MHL  CG    CB   CA    118.05  3.000
 MHL  OD3   CG   CD2   109.48  3.000
 MHL  OD3   CG   CD1   110.14  3.000
 MHL  CD2   CG   CD1   108.96  3.000
 MHL  OD3   CG   CB    106.56  3.000
 MHL  CD2   CG   CB    108.35  3.000
 MHL  CD1   CG   CB    113.28  3.000
 MHL  HD13  CD1  HD12  107.86  3.000
 MHL  HD13  CD1  HD11  107.24  3.000
 MHL  HD12  CD1  HD11  108.80  3.000
 MHL  HD13  CD1  CG    110.93  3.000
 MHL  HD12  CD1  CG    111.38  3.000
 MHL  HD11  CD1  CG    110.50  3.000
 MHL  HD23  CD2  HD22  107.92  3.000
 MHL  HD23  CD2  HD21  108.08  3.000
 MHL  HD22  CD2  HD21  107.41  3.000
 MHL  HD23  CD2  CG    111.04  3.000
 MHL  HD22  CD2  CG    111.23  3.000
 MHL  HD21  CD2  CG    111.02  3.000
 MHL  OXT   C    O     126.16  3.000
 MHL  OXT   C    CA    116.25  3.000
 MHL  O     C    CA    120.80  1.700
 MHL  HN3   CN   HN2   107.65  3.000
 MHL  HN3   CN   HN1   106.75  3.000
 MHL  HN2   CN   HN1   107.39  3.000
 MHL  HN3   CN   N     110.94  3.000
 MHL  HN2   CN   N     114.79  3.000
 MHL  HN1   CN   N     108.97  3.000
 MHL  HD3   OD3  CG    107.99  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
 MHL  Var_01  CD1   CG   CB  CA    68.74  30.0  3
 MHL  Var_02  HN1   CN   N   CA  -167.23  30.0  3
 MHL  Var_03  HD11  CD1  CG  CB   178.56  30.0  3
 MHL  Var_04  HD21  CD2  CG  CB   178.99  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
 MHL  chir_01  CA  N  CB  C  negativ

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
 MHL  plan-1  CA   0.020
 MHL  plan-1  C    0.020
 MHL  plan-1  O    0.020
 MHL  plan-1  OXT  0.020

