# 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 15:16:00 2012
#
#   Inital geometry file: a 59 line input string
#   Ligand name: N-methyl-L-glutamine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CNC(=O)CC[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
MEQ        MEQ 'N-methyl-L-glutamine     ' L-peptide 23 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_MEQ
#
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
MEQ         N      N   NH2   .         -1.6578   -5.6211   -2.4092
MEQ         CA     C   CH1   .         -0.2251   -5.6873   -2.2503
MEQ         CB     C   CH2   .          0.2267   -5.6999   -0.7823
MEQ         CG     C   CH2   .         -0.0270   -4.3632   -0.1228
MEQ         CD     C   C     .          0.4853   -4.3703    1.3073
MEQ         OE1    O   O     .          0.9823   -5.3907    1.8244
MEQ         NE2    N   NH1   .          0.3700   -3.1838    2.0074
MEQ         CE     C   CH3   .          0.7992   -3.0113    3.3588
MEQ         C      C   C     .          0.4093   -6.8917   -2.9400
MEQ         O      O   O     .         -0.1015   -7.9873   -3.1931
MEQ         OXT    O   OH1   .          1.7031   -6.7085   -3.3133
MEQ        H       H   HNH2  .         -2.1146   -6.3248   -1.8614
MEQ        H2      H   HNH2  .         -1.9126   -5.7373   -3.3712
MEQ        HA      H   HCH1  .          0.2125   -4.7697   -2.7528
MEQ        HB2     H   HCH2  .         -0.3011   -6.5086   -0.2129
MEQ        HB3     H   HCH2  .          1.3244   -5.9349   -0.7524
MEQ        HG2     H   HCH2  .          0.4868   -3.5497   -0.6999
MEQ        HG3     H   HCH2  .         -1.1267   -4.1360   -0.1154
MEQ        HE21    H   HNH1  .         -0.0317   -2.4006    1.5541
MEQ        HE1     H   HCH3  .         -0.0911   -2.9301    4.0401
MEQ        HE2     H   HCH3  .          1.4017   -2.0668    3.4501
MEQ        HE3     H   HCH3  .          1.4325   -3.8773    3.6895
MEQ        HXT     H   HOH1  .          2.0376   -7.5134   -3.7435
#
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
MEQ   N       CA    single        1.443 0.020
MEQ   N      H      single        1.002 0.020
MEQ   N      H2     single        1.002 0.020
MEQ   CA      CB    single        1.536 0.020
MEQ   CA      C     single        1.526 0.020
MEQ   CA     HA     single        1.134 0.020
MEQ   CB      CG    single        1.512 0.020
MEQ   CB     HB2    single        1.121 0.020
MEQ   CB     HB3    single        1.123 0.020
MEQ   CG      CD    single        1.519 0.020
MEQ   CG     HG2    single        1.122 0.020
MEQ   CG     HG3    single        1.123 0.020
MEQ   CD      OE1   double        1.247 0.020
MEQ   CD      NE2   single        1.383 0.020
MEQ   NE2     CE    single        1.428 0.020
MEQ   NE2    HE21   single        0.990 0.020
MEQ   CE     HE1    single        1.124 0.020
MEQ   CE     HE2    single        1.124 0.020
MEQ   CE     HE3    single        1.123 0.020
MEQ   C       O     double        1.235 0.020
MEQ   C       OXT   single        1.359 0.020
MEQ   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
MEQ  H2       N      H            109.12 3.000
MEQ  H2       N       CA          110.66 3.000
MEQ  H        N       CA          111.11 3.000
MEQ  HA       CA      C           106.14 3.000
MEQ  HA       CA      CB          108.46 3.000
MEQ   C       CA      CB          107.65 3.000
MEQ  HA       CA      N           107.29 3.000
MEQ   C       CA      N           113.53 3.000
MEQ   CB      CA      N           113.43 3.000
MEQ  HB3      CB     HB2          107.20 3.000
MEQ  HB3      CB      CG          109.71 3.000
MEQ  HB2      CB      CG          109.71 3.000
MEQ  HB3      CB      CA          108.34 3.000
MEQ  HB2      CB      CA          110.66 3.000
MEQ   CG      CB      CA          111.12 3.000
MEQ  HG3      CG     HG2          107.77 3.000
MEQ  HG3      CG      CD          108.97 3.000
MEQ  HG2      CG      CD          109.46 3.000
MEQ  HG3      CG      CB          110.25 3.000
MEQ  HG2      CG      CB          109.87 3.000
MEQ   CD      CG      CB          110.48 3.000
MEQ   NE2     CD      OE1         121.69 3.000
MEQ   NE2     CD      CG          116.40 3.000
MEQ   OE1     CD      CG          121.91 3.000
MEQ  HE21     NE2     CE          117.36 3.000
MEQ  HE21     NE2     CD          118.75 3.000
MEQ   CE      NE2     CD          123.90 3.000
MEQ  HE3      CE     HE2          108.78 3.000
MEQ  HE3      CE     HE1          108.90 3.000
MEQ  HE2      CE     HE1          108.34 3.000
MEQ  HE3      CE      NE2         110.79 3.000
MEQ  HE2      CE      NE2         109.84 3.000
MEQ  HE1      CE      NE2         110.13 3.000
MEQ   OXT     C       O           117.20 3.000
MEQ   OXT     C       CA          114.43 3.000
MEQ   O       C       CA          128.38 3.000
MEQ  HXT      OXT     C           109.73 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
MEQ CONST_01       CE      NE2     CD      CG         -179.99   0.0 0
MEQ CONST_02       CE      NE2     CD      OE1           0.08   0.0 0
MEQ CONST_03      HE21     NE2     CD      CG           -0.06   0.0 0
MEQ CONST_04       HXT     OXT     C       CA          180.00   0.0 0
MEQ Var_01         CD      CG      CB      CA         -177.29  30.0 3
MEQ Var_02         OE1     CD      CG      CB           -2.91  30.0 3
MEQ Var_03        HE1      CE      NE2     CD         -108.17  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
MEQ 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
MEQ plan-1     CG 0.020
MEQ plan-1     CD 0.020
MEQ plan-1    OE1 0.020
MEQ plan-1    NE2 0.020
MEQ plan-1     CE 0.020
MEQ plan-1   HE21 0.020
MEQ plan-2     CA 0.020
MEQ plan-2      C 0.020
MEQ plan-2      O 0.020
MEQ plan-2    OXT 0.020
MEQ plan-2    HXT 0.020
