# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 19:31:02 2016
#
#   Inital geometry file: a 64 line input string
#   Ligand name: N~6~-methyl-L-lysine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CNCCCC[C@H](N)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
MLZ        MLZ 'N~6~-methyl-L-lysine     ' L-peptide 26 11 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_MLZ
#
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
MLZ         N      N   NH2    0    .       0.2450   -2.1978   -2.5397
MLZ         CA     C   CH1    0    .       0.1642   -0.7423   -2.5583
MLZ         CB     C   CH2    0    .       1.2635   -0.0633   -1.7404
MLZ         CG     C   CH2    0    .       1.1387   -0.3456   -0.2591
MLZ         CD     C   CH2    0    .       2.1748    0.4250    0.5330
MLZ         CE     C   CH2    0    .       1.9916    0.1753    2.0278
MLZ         NZ     N   NH1    0    .       2.9530    0.8750    2.8618
MLZ         CM     C   CH3    0    .       2.5409    1.0035    4.2322
MLZ         C      C   C      0    .       0.1630   -0.1130   -3.9916
MLZ         O      O   O      0    .       0.2153   -0.8939   -4.9849
MLZ         OXT    O   OC    -1    .       0.0874    1.1441   -4.0764
MLZ         H      H   HNH2   0    .      -0.3397   -2.5364   -3.2872
MLZ         H2     H   HNH2   0    .       1.1837   -2.4674   -2.7767
MLZ         HA     H   HCH1   0    .      -0.8320   -0.4753   -2.0976
MLZ         HB2    H   HCH2   0    .       2.2725   -0.3901   -2.1030
MLZ         HB3    H   HCH2   0    .       1.1795    1.0409   -1.9303
MLZ         HG2    H   HCH2   0    .       1.2594   -1.4437   -0.0672
MLZ         HG3    H   HCH2   0    .       0.1108   -0.0605    0.0887
MLZ         HD2    H   HCH2   0    .       2.0763    1.5203    0.3110
MLZ         HD3    H   HCH2   0    .       3.2028    0.1111    0.2149
MLZ         HE2    H   HCH2   0    .       0.9280    0.4445    2.3030
MLZ         HE3    H   HCH2   0    .       2.1165   -0.9255    2.2348
MLZ         HZ     H   HNH1   0    .       3.1642    1.7750    2.4719
MLZ        HCM1    H   HCH3   0    .       1.5833    1.5796    4.3721
MLZ        HCM2    H   HCH3   0    .       3.3520    1.5240    4.8060
MLZ        HCM3    H   HCH3   0    .       2.3921   -0.0202    4.6666
#
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
MLZ   N       CA    single        1.458 0.020     1.458
MLZ   N       H     single        0.860 0.020     1.020
MLZ   N       H2    single        0.890 0.020     1.040
MLZ   CA      CB    single        1.529 0.020     1.529
MLZ   CA      C     single        1.565 0.020     1.565
MLZ   CA      HA    single        0.970 0.020     1.090
MLZ   CB      CG    single        1.513 0.020     1.513
MLZ   CB      HB2   single        0.970 0.020     1.090
MLZ   CB      HB3   single        0.970 0.020     1.090
MLZ   CG      CD    single        1.515 0.020     1.515
MLZ   CG      HG2   single        0.970 0.020     1.090
MLZ   CG      HG3   single        0.970 0.020     1.090
MLZ   CD      CE    single        1.527 0.020     1.527
MLZ   CD      HD2   single        0.970 0.020     1.090
MLZ   CD      HD3   single        0.970 0.020     1.090
MLZ   CE      NZ    single        1.452 0.020     1.452
MLZ   CE      HE2   single        0.970 0.020     1.090
MLZ   CE      HE3   single        0.970 0.020     1.090
MLZ   NZ      CM    single        1.437 0.020     1.437
MLZ   NZ      HZ    single        0.890 0.020     1.040
MLZ   CM     HCM1   single        0.970 0.020     1.090
MLZ   CM     HCM2   single        0.970 0.020     1.090
MLZ   CM     HCM3   single        0.970 0.020     1.090
MLZ   C       O     deloc         1.265 0.020     1.265
MLZ   C       OXT   deloc         1.262 0.020     1.262
#
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
MLZ   H2      N       H           106.07 3.000
MLZ   H2      N       CA          108.45 3.000
MLZ   H       N       CA          107.09 3.000
MLZ   HA      CA      C           106.13 3.000
MLZ   HA      CA      CB          108.11 3.000
MLZ   C       CA      CB          108.17 3.000
MLZ   HA      CA      N           106.24 3.000
MLZ   C       CA      N           114.40 3.000
MLZ   CB      CA      N           113.37 3.000
MLZ   HB3     CB      HB2         107.41 3.000
MLZ   HB3     CB      CG          110.04 3.000
MLZ   HB2     CB      CG          109.66 3.000
MLZ   HB3     CB      CA          106.99 3.000
MLZ   HB2     CB      CA          110.16 3.000
MLZ   CG      CB      CA          112.43 3.000
MLZ   HG3     CG      HG2         107.12 3.000
MLZ   HG3     CG      CD          109.59 3.000
MLZ   HG2     CG      CD          109.58 3.000
MLZ   HG3     CG      CB          109.36 3.000
MLZ   HG2     CG      CB          109.96 3.000
MLZ   CD      CG      CB          111.14 3.000
MLZ   HD3     CD      HD2         107.32 3.000
MLZ   HD3     CD      CE          110.01 3.000
MLZ   HD2     CD      CE          110.05 3.000
MLZ   HD3     CD      CG          109.66 3.000
MLZ   HD2     CD      CG          109.46 3.000
MLZ   CE      CD      CG          110.29 3.000
MLZ   HE3     CE      HE2         106.98 3.000
MLZ   HE3     CE      NZ          106.96 3.000
MLZ   HE2     CE      NZ          111.59 3.000
MLZ   HE3     CE      CD          109.05 3.000
MLZ   HE2     CE      CD          108.19 3.000
MLZ   NZ      CE      CD          113.83 3.000
MLZ   HZ      NZ      CM          110.54 3.000
MLZ   HZ      NZ      CE          110.38 3.000
MLZ   CM      NZ      CE          113.63 3.000
MLZ  HCM3     CM     HCM2         108.74 3.000
MLZ  HCM3     CM     HCM1         107.81 3.000
MLZ  HCM2     CM     HCM1         108.30 3.000
MLZ  HCM3     CM      NZ          109.01 3.000
MLZ  HCM2     CM      NZ          108.78 3.000
MLZ  HCM1     CM      NZ          114.08 3.000
MLZ   OXT     C       O           124.39 3.000
MLZ   OXT     C       CA          117.51 3.000
MLZ   O       C       CA          118.09 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
MLZ Var_01         CD      CG      CB      CA         -175.62  30.0 3
MLZ Var_02         CE      CD      CG      CB          177.46  30.0 3
MLZ Var_03         NZ      CE      CD      CG          179.71  30.0 3
MLZ Var_04         CM      NZ      CE      CD          160.88  30.0 3
MLZ Var_05        HCM1     CM      NZ      CE          -60.75  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
MLZ 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
MLZ plan-1     CA 0.020
MLZ plan-1      C 0.020
MLZ plan-1      O 0.020
MLZ plan-1    OXT 0.020
