# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:12:45 2012
#
#   Inital geometry file: a 48 line input string
#   Ligand name: N,N-dimethyl-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@H](N(C)C)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
LAL        LAL 'N,N-dimethyl-L-alanine   ' L-peptide 19 8 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_LAL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LAL         CB     C   CH3   .          2.5657   -1.2966    0.0588
LAL         C      C   C     .          2.7107   -1.9587    2.4247
LAL         O      O   O     .          3.8256   -1.5355    2.7381
LAL         N      N   NT    .          0.9879   -0.3287    1.8226
LAL         CA     C   CH1   .          1.7505   -1.4803    1.3410
LAL         CH1    C   CH3   .         -0.3319   -0.2413    1.2380
LAL         CH2    C   CH3   .          1.6932    0.9353    1.8284
LAL         OXT    O   OH1   .          2.2290   -3.0160    3.1335
LAL        HB1     H   HCH3  .          2.7692   -2.2943   -0.3980
LAL        HB2     H   HCH3  .          1.9957   -0.6767   -0.6736
LAL        HB3     H   HCH3  .          3.5409   -0.7967    0.2751
LAL        HA      H   HCH1  .          1.0106   -2.3220    1.1683
LAL        HH11    H   HCH3  .         -0.8555    0.6480    1.6782
LAL        HH12    H   HCH3  .         -0.9142   -1.1645    1.4981
LAL        HH13    H   HCH3  .         -0.3161   -0.1290    0.1188
LAL        HH21    H   HCH3  .          1.1539    1.6303    2.5249
LAL        HH22    H   HCH3  .          1.7432    1.4193    0.8139
LAL        HH23    H   HCH3  .          2.7390    0.7817    2.2072
LAL        HXT     H   HOH1  .          2.8758   -3.2804    3.8077
#
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
LAL   CB      CA    single        1.530 0.020
LAL   CB     HB1    single        1.116 0.020
LAL   CB     HB2    single        1.116 0.020
LAL   CB     HB3    single        1.117 0.020
LAL   C       O     double        1.233 0.020
LAL   C       CA    single        1.525 0.020
LAL   C       OXT   single        1.361 0.020
LAL   N       CA    single        1.463 0.020
LAL   N       CH1   single        1.446 0.020
LAL   N       CH2   single        1.448 0.020
LAL   CA     HA     single        1.134 0.020
LAL   CH1    HH11   single        1.122 0.020
LAL   CH1    HH12   single        1.122 0.020
LAL   CH1    HH13   single        1.125 0.020
LAL   CH2    HH21   single        1.122 0.020
LAL   CH2    HH22   single        1.125 0.020
LAL   CH2    HH23   single        1.123 0.020
LAL   OXT    HXT    single        0.971 0.020
#
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
LAL  HB3      CB     HB2          108.93 3.000
LAL  HB3      CB     HB1          108.67 3.000
LAL  HB2      CB     HB1          108.73 3.000
LAL  HB3      CB      CA          110.89 3.000
LAL  HB2      CB      CA          110.15 3.000
LAL  HB1      CB      CA          109.44 3.000
LAL   OXT     C       CA          113.02 3.000
LAL   OXT     C       O           117.02 3.000
LAL   CA      C       O           129.97 3.000
LAL   CH2     N       CH1         113.17 3.000
LAL   CH2     N       CA          115.77 3.000
LAL   CH1     N       CA          112.97 3.000
LAL  HA       CA      N           107.12 3.000
LAL  HA       CA      C           106.63 3.000
LAL   N       CA      C           109.95 3.000
LAL  HA       CA      CB          108.00 3.000
LAL   N       CA      CB          117.33 3.000
LAL   C       CA      CB          107.32 3.000
LAL  HH13     CH1    HH12         108.67 3.000
LAL  HH13     CH1    HH11         108.53 3.000
LAL  HH12     CH1    HH11         108.60 3.000
LAL  HH13     CH1     N           113.29 3.000
LAL  HH12     CH1     N           109.28 3.000
LAL  HH11     CH1     N           108.37 3.000
LAL  HH23     CH2    HH22         108.76 3.000
LAL  HH23     CH2    HH21         108.85 3.000
LAL  HH22     CH2    HH21         108.34 3.000
LAL  HH23     CH2     N           109.61 3.000
LAL  HH22     CH2     N           113.18 3.000
LAL  HH21     CH2     N           108.01 3.000
LAL  HXT      OXT     C           109.72 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
LAL CONST_01       HXT     OXT     C       O             0.00   0.0 0
LAL Var_01        HH11     CH1     N       CA          178.55  30.0 3
LAL Var_02        HH21     CH2     N       CA         -160.68  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
LAL chir_01   CA      CB      C       N     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
LAL plan-1      C 0.020
LAL plan-1      O 0.020
LAL plan-1     CA 0.020
LAL plan-1    OXT 0.020
LAL plan-1    HXT 0.020
