# 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 14:50:27 2012
#
#   Inital geometry file: a 52 line input string
#   Ligand name: (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC1(C)N[C@@H](CS1)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
2MT        2MT '(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid' L-peptide 21 10 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_2MT
#
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
2MT         N      N   NH1   .          1.6936   -0.5761   -2.3868
2MT         CA     C   CH1   .          2.0139   -0.2500   -0.9992
2MT         C      C   C     .          0.8320   -0.6132   -0.1169
2MT         O      O   O     .         -0.1152   -1.3478   -0.4058
2MT         CB     C   CH2   .          2.4207    1.2199   -0.8766
2MT         SG     S   S2    .          3.1219    1.6746   -2.4380
2MT         CD1    C   CT    .          2.4902    0.2017   -3.3359
2MT         CD2    C   CH3   .          1.6390    0.7049   -4.4982
2MT         CD3    C   CH3   .          3.7092   -0.5288   -3.8919
2MT         OXT    O   OH1   .          0.8335   -0.0596    1.1242
2MT        H       H   HNH1  .          1.7677   -1.5615   -2.5532
2MT        HA      H   HCH1  .          2.8677   -0.8904   -0.6072
2MT        HB2     H   HCH2  .          1.5408    1.8680   -0.6456
2MT        HB3     H   HCH2  .          3.1765    1.3538   -0.0692
2MT        HD21    H   HCH3  .          0.7514    1.2722   -4.1296
2MT        HD22    H   HCH3  .          2.2589    1.3789   -5.1379
2MT        HD23    H   HCH3  .          1.2819   -0.1532   -5.1178
2MT        HD31    H   HCH3  .          4.3646   -0.9031   -3.0699
2MT        HD32    H   HCH3  .          3.3902   -1.3961   -4.5212
2MT        HD33    H   HCH3  .          4.3039    0.1707   -4.5280
2MT        HXT     H   HOH1  .          0.0425   -0.3499    1.6087
#
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
2MT   N       CA    single        1.461 0.020
2MT   N       CD1   single        1.463 0.020
2MT   N      H      single        1.002 0.020
2MT   CA      C     single        1.519 0.020
2MT   CA      CB    single        1.530 0.020
2MT   CA     HA     single        1.137 0.020
2MT   C       O     double        1.233 0.020
2MT   C       OXT   single        1.359 0.020
2MT   CB      SG    single        1.771 0.020
2MT   CB     HB2    single        1.117 0.020
2MT   CB     HB3    single        1.114 0.020
2MT   SG      CD1   single        1.837 0.020
2MT   CD1     CD2   single        1.526 0.020
2MT   CD1     CD3   single        1.526 0.020
2MT   CD2    HD21   single        1.116 0.020
2MT   CD2    HD22   single        1.117 0.020
2MT   CD2    HD23   single        1.117 0.020
2MT   CD3    HD31   single        1.116 0.020
2MT   CD3    HD32   single        1.118 0.020
2MT   CD3    HD33   single        1.117 0.020
2MT   OXT    HXT    single        0.972 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
2MT  H        N       CD1         112.02 3.000
2MT  H        N       CA          111.16 3.000
2MT   CD1     N       CA          112.21 3.000
2MT  HA       CA      CB          108.29 3.000
2MT  HA       CA      C           104.44 3.000
2MT   CB      CA      C           112.96 3.000
2MT  HA       CA      N           111.49 3.000
2MT   CB      CA      N           110.42 3.000
2MT   C       CA      N           109.13 3.000
2MT   OXT     C       O           117.23 3.000
2MT   OXT     C       CA          115.61 3.000
2MT   O       C       CA          127.17 3.000
2MT  HB3      CB     HB2          108.35 3.000
2MT  HB3      CB      SG          109.85 3.000
2MT  HB2      CB      SG          110.20 3.000
2MT  HB3      CB      CA          110.73 3.000
2MT  HB2      CB      CA          111.38 3.000
2MT   SG      CB      CA          106.34 3.000
2MT   CD1     SG      CB           95.10 3.000
2MT   CD3     CD1     CD2         109.02 3.000
2MT   CD3     CD1     SG          106.69 3.000
2MT   CD2     CD1     SG          107.44 3.000
2MT   CD3     CD1     N           114.63 3.000
2MT   CD2     CD1     N           111.45 3.000
2MT   SG      CD1     N           107.25 3.000
2MT  HD23     CD2    HD22         108.86 3.000
2MT  HD23     CD2    HD21         108.63 3.000
2MT  HD22     CD2    HD21         108.89 3.000
2MT  HD23     CD2     CD1         110.33 3.000
2MT  HD22     CD2     CD1         109.00 3.000
2MT  HD21     CD2     CD1         111.08 3.000
2MT  HD33     CD3    HD32         108.49 3.000
2MT  HD33     CD3    HD31         108.47 3.000
2MT  HD32     CD3    HD31         108.78 3.000
2MT  HD33     CD3     CD1         109.45 3.000
2MT  HD32     CD3     CD1         110.40 3.000
2MT  HD31     CD3     CD1         111.18 3.000
2MT  HXT      OXT     C           109.43 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
2MT CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
2MT Var_01         SG      CD1     N       CA          -20.03  30.0 1
2MT Var_02        HB2      CB      SG      CD1        -106.45  30.0 1
2MT Var_03        HD21     CD2     CD1     N            54.16  30.0 3
2MT Var_04        HD31     CD3     CD1     N           -54.93  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
2MT 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
2MT plan-1     CA 0.020
2MT plan-1      C 0.020
2MT plan-1      O 0.020
2MT plan-1    OXT 0.020
2MT plan-1    HXT 0.020
