# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:01:12 2016
#
#   Inital geometry file: a 64 line input string
#   Ligand name: (2S)-2-amino-4-oxo-4-(1H-pyrrol-1-yl)butanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)n1cccc1)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
ASM        ASM '(2S)-2-amino-4-oxo-4-(1H-pyrrol-1-yl)butanoic acid' L-peptide 22 13 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_ASM
#
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
ASM         N      N   NH2    0    .      -2.5051   -4.2100   -1.7694
ASM         CA     C   CH1    0    .      -2.5098   -4.7140   -3.1340
ASM         CB     C   CH2    0    .      -1.1432   -4.5828   -3.8119
ASM         CG     C   C      0    .      -0.6694   -3.1525   -3.8450
ASM         OD1    O   O      0    .      -0.9970   -2.3492   -4.7336
ASM         ND2    N   NR5    0    .       0.2201   -2.6920   -2.8412
ASM         CE1    C   CR15   0    .       0.8168   -1.4187   -2.8273
ASM         CH1    C   CR15   0    .       1.6318   -1.3166   -1.7018
ASM         CE2    C   CR15   0    .       0.6592   -3.3854   -1.7036
ASM         CH2    C   CR15   0    .       1.5311   -2.5653   -0.9872
ASM         C      C   C      0    .      -2.9517   -6.2138   -3.2789
ASM         O      O   O      0    .      -3.3818   -6.7966   -2.2456
ASM         OXT    O   OC    -1    .      -2.8528   -6.7344   -4.4220
ASM         H      H   HNH2   0    .      -2.0121   -4.8699   -1.1911
ASM         H2     H   HNH2   0    .      -3.4557   -4.2082   -1.4433
ASM         HA     H   HCH1   0    .      -3.2491   -4.0983   -3.7235
ASM         HB2    H   HCH2   0    .      -1.2715   -4.9343   -4.8737
ASM         HB3    H   HCH2   0    .      -0.3980   -5.2547   -3.3161
ASM         HE1    H   HCR5   0    .       0.6009   -0.7041   -3.6224
ASM         HH1    H   HCR5   0    .       2.2303   -0.4610   -1.4100
ASM         HE2    H   HCR5   0    .       0.2999   -4.3912   -1.4798
ASM         HH2    H   HCR5   0    .       2.0378   -2.8143   -0.0616
#
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
ASM   N       CA    single        1.455 0.020     1.455
ASM   N       H     single        0.860 0.020     1.020
ASM   N       H2    single        0.890 0.020     1.040
ASM   CA      CB    single        1.531 0.020     1.531
ASM   CA      C     single        1.570 0.020     1.570
ASM   CA      HA    single        0.970 0.020     1.090
ASM   CB      CG    single        1.507 0.020     1.507
ASM   CB      HB2   single        0.970 0.020     1.090
ASM   CB      HB3   single        0.970 0.020     1.090
ASM   CG      OD1   double        1.242 0.020     1.242
ASM   CG      ND2   single        1.418 0.020     1.418
ASM   ND2     CE1   aromatic      1.406 0.020     1.406
ASM   ND2     CE2   aromatic      1.403 0.020     1.403
ASM   CE1     CH1   aromatic      1.393 0.020     1.393
ASM   CE1     HE1   single        0.930 0.020     1.080
ASM   CH1     CH2   aromatic      1.442 0.020     1.442
ASM   CH1     HH1   single        0.930 0.020     1.080
ASM   CE2     CH2   aromatic      1.395 0.020     1.395
ASM   CE2     HE2   single        0.930 0.020     1.080
ASM   CH2     HH2   single        0.930 0.020     1.080
ASM   C       O     deloc         1.262 0.020     1.262
ASM   C       OXT   deloc         1.260 0.020     1.260
#
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
ASM   H2      N       H           106.15 3.000
ASM   H2      N       CA          107.57 3.000
ASM   H       N       CA          108.27 3.000
ASM   HA      CA      C           106.77 3.000
ASM   HA      CA      CB          107.86 3.000
ASM   C       CA      CB          106.99 3.000
ASM   HA      CA      N           107.65 3.000
ASM   C       CA      N           114.73 3.000
ASM   CB      CA      N           112.50 3.000
ASM   HB3     CB      HB2         107.83 3.000
ASM   HB3     CB      CG          111.73 3.000
ASM   HB2     CB      CG          108.14 3.000
ASM   HB3     CB      CA          110.29 3.000
ASM   HB2     CB      CA          106.80 3.000
ASM   CG      CB      CA          111.82 3.000
ASM   ND2     CG      OD1         117.51 3.000
ASM   ND2     CG      CB          119.32 3.000
ASM   OD1     CG      CB          123.15 3.000
ASM   CE2     ND2     CE1         107.86 3.000
ASM   CE2     ND2     CG          127.58 3.000
ASM   CE1     ND2     CG          124.55 3.000
ASM   HE1     CE1     CH1         131.05 3.000
ASM   HE1     CE1     ND2         120.14 3.000
ASM   CH1     CE1     ND2         108.82 3.000
ASM   HH1     CH1     CH2         126.05 3.000
ASM   HH1     CH1     CE1         126.74 3.000
ASM   CH2     CH1     CE1         107.21 3.000
ASM   HE2     CE2     CH2         129.96 3.000
ASM   HE2     CE2     ND2         121.26 3.000
ASM   CH2     CE2     ND2         108.75 3.000
ASM   HH2     CH2     CE2         126.55 3.000
ASM   HH2     CH2     CH1         126.10 3.000
ASM   CE2     CH2     CH1         107.35 3.000
ASM   OXT     C       O           125.37 3.000
ASM   OXT     C       CA          117.15 3.000
ASM   O       C       CA          117.48 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
ASM CONST_01       CH2     CH1     CE1     ND2          -0.40   0.0 0
ASM CONST_02       CH1     CH2     CE2     ND2           0.27   0.0 0
ASM CONST_03       CH2     CE2     ND2     CE1          -0.52   0.0 0
ASM CONST_04       CE2     CH2     CH1     CE1           0.08   0.0 0
ASM CONST_05       CE2     ND2     CE1     CH1           0.57   0.0 0
ASM CONST_06       CH1     CE1     ND2     CG         -179.71   0.0 0
ASM CONST_07       CH2     CE2     ND2     CG          179.77   0.0 0
ASM CONST_08       HH1     CH1     CE1     ND2         179.75   0.0 0
ASM CONST_09       HH2     CH2     CE2     ND2        -179.99   0.0 0
ASM CONST_10       HE2     CE2     ND2     CE1         177.87   0.0 0
ASM CONST_11       HE1     CE1     ND2     CE2        -179.29   0.0 0
ASM CONST_12       CE1     ND2     CG      CB          174.47   0.0 0
ASM CONST_13       CE2     ND2     CG      CB           -5.87   0.0 0
ASM CONST_14       CE1     ND2     CG      OD1          -3.98   0.0 0
ASM CONST_15       CE2     ND2     CG      OD1         175.69   0.0 0
ASM Var_01         ND2     CG      CB      CA           96.55  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
ASM 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
ASM plan-1     CB 0.020
ASM plan-1     CG 0.020
ASM plan-1    OD1 0.020
ASM plan-1    ND2 0.020
ASM plan-1    CE1 0.020
ASM plan-1    CH1 0.020
ASM plan-1    CE2 0.020
ASM plan-1    CH2 0.020
ASM plan-1    HE1 0.020
ASM plan-1    HH1 0.020
ASM plan-1    HE2 0.020
ASM plan-1    HH2 0.020
ASM plan-2     CA 0.020
ASM plan-2      C 0.020
ASM plan-2      O 0.020
ASM plan-2    OXT 0.020
