# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:50:00 2019
#
#   Inital geometry file: a 50 line input string
#   Ligand name: (3S)-3-amino-4,4,4-trihydroxybutanamide
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(N)=O)C(O)(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
CE7        CE7 '(3S)-3-amino-4,4,4-trihydroxybutanamide' ligand 20 10 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_CE7
#
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
CE7         CB     C   CH2    0  -0.178   -0.8331    0.9452    0.0069
CE7         ND2    N   NH2    0  -0.425   -3.0361   -0.1818    0.3071
CE7         CA     C   CH1    0  -0.009    0.0104   -0.3324    0.0561
CE7         O      O   OH1    0  -0.367    2.3618   -1.0376    0.0645
CE7         C      C   CT     0   0.274    1.5149    0.0716   -0.0494
CE7         O1     O   OH1    0  -0.383    1.8807    0.6714   -1.2623
CE7         CG     C   C      0   0.304   -2.2669    0.6894   -0.4146
CE7         OD1    O   O      0  -0.387   -2.7546    1.2942   -1.3942
CE7         N      N   NH2    0  -0.339   -0.2693   -1.1504    1.2130
CE7         HB2    H   HCH2   0   0.120   -0.8201    1.4696    0.9982
CE7         HB3    H   HCH2   0   0.120   -0.3872    1.6407   -0.7537
CE7        HD21    H   HNH2   0   0.239   -2.6656   -0.6988    1.0622
CE7        HD22    H   HNH2   0   0.226   -3.9707   -0.3463    0.0263
CE7         HA     H   HCH1   0   0.130   -0.2013   -0.9479   -0.8689
CE7         H6     H   HOH1   0   0.247    2.9248   -1.0909   -0.7222
CE7         H7     H   HOH1   0   0.245    1.7556    1.6264   -1.1933
CE7         H      H   HNH2   0   0.167    0.2661   -1.9969    1.1710
CE7         OXT    O   OH1    0  -0.374    1.8685    0.9539    0.9775
CE7         H2     H   HNH2   0   0.156   -0.0380   -0.6576    2.0547
CE7         HXT    H   HOH1   0   0.234    2.7974    0.8123    1.2058
#
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
CE7   O1      C     single        1.402 0.020     1.402
CE7   O       C     single        1.400 0.020     1.400
CE7   C       CA    single        1.561 0.020     1.561
CE7   CA      N     single        1.444 0.020     1.444
CE7   CA      CB    single        1.532 0.020     1.532
CE7   CB      CG    single        1.516 0.020     1.516
CE7   CG      OD1   double        1.250 0.020     1.250
CE7   CG      ND2   single        1.368 0.020     1.368
CE7   CB      HB2   single        0.970 0.020     1.090
CE7   CB      HB3   single        0.970 0.020     1.090
CE7   ND2    HD21   single        0.860 0.020     1.020
CE7   ND2    HD22   single        0.860 0.020     1.020
CE7   CA      HA    single        0.970 0.020     1.090
CE7   O       H6    single        0.850 0.020     0.980
CE7   O1      H7    single        0.850 0.020     0.980
CE7   N       H     single        0.860 0.020     1.020
CE7   C       OXT   single        1.399 0.020     1.399
CE7   N       H2    single        0.890 0.020     1.040
CE7   OXT     HXT   single        0.850 0.020     0.980
#
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
CE7   HB3     CB      HB2         107.73 3.000
CE7   HB3     CB      CG          106.96 3.000
CE7   HB2     CB      CG          109.60 3.000
CE7   HB3     CB      CA          108.65 3.000
CE7   HB2     CB      CA          110.81 3.000
CE7   CG      CB      CA          112.89 3.000
CE7  HD22     ND2    HD21         118.97 3.000
CE7  HD22     ND2     CG          119.16 3.000
CE7  HD21     ND2     CG          121.73 3.000
CE7   HA      CA      N           108.10 3.000
CE7   HA      CA      C           105.42 3.000
CE7   N       CA      C           112.78 3.000
CE7   HA      CA      CB          108.94 3.000
CE7   N       CA      CB          113.05 3.000
CE7   C       CA      CB          108.22 3.000
CE7   H6      O       C           109.21 3.000
CE7   OXT     C       O1          107.41 3.000
CE7   OXT     C       O           106.68 3.000
CE7   O1      C       O           104.57 3.000
CE7   OXT     C       CA          110.92 3.000
CE7   O       C       CA          111.86 3.000
CE7   O1      C       CA          114.87 3.000
CE7   H7      O1      C           109.13 3.000
CE7   OD1     CG      ND2         120.14 3.000
CE7   ND2     CG      CB          119.51 3.000
CE7   OD1     CG      CB          120.33 3.000
CE7   H2      N       H           109.09 3.000
CE7   H2      N       CA          110.45 3.000
CE7   H       N       CA          109.95 3.000
CE7   HXT     OXT     C           108.89 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
CE7 CONST_01      HD21     ND2     CG      CB           -4.26   0.0 0
CE7 CONST_02      HD22     ND2     CG      CB         -179.88   0.0 0
CE7 Var_01         CA      CB      CG      ND2          57.56  30.0 1
#
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
CE7 chir_01   CA      C       N       CB    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
CE7 plan-1     CB 0.020
CE7 plan-1    ND2 0.020
CE7 plan-1     CG 0.020
CE7 plan-1    OD1 0.020
CE7 plan-1   HD21 0.020
CE7 plan-1   HD22 0.020
