# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 18:36:14 2019
#
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCNC(=O)C=O)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
UU5        UU5 '(2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid' L-peptide 21 12 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_UU5
#
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
UU5         N      N   NH2    0  -0.324   -2.0908    1.8589    0.3159
UU5         CA     C   CH1    0  -0.129   -2.0109    0.5245   -0.2631
UU5         C      C   C      0   0.309   -3.2771   -0.3677   -0.0206
UU5         O      O   O      0  -0.578   -4.2747    0.1644    0.5424
UU5         CB     C   CH2    0  -0.160   -0.7855   -0.2622    0.2022
UU5         CG     C   CH2    0  -0.032    0.5036    0.3861   -0.2943
UU5         ND     N   NH1    0  -0.337    1.6721   -0.4345   -0.0646
UU5         CE     C   C      0   0.229    2.9155    0.0767    0.1429
UU5         CF     C   C1     0   0.166    4.0566   -0.8933    0.4210
UU5         OE     O   O      0  -0.376    3.1877    1.2979    0.1082
UU5         O1     O   OC    -1  -0.570   -3.2300   -1.5625   -0.4233
UU5         H1     H   HNH2   0   0.142   -3.0078    2.2188    0.1051
UU5         H2     H   HNH2   0   0.115   -2.0466    1.7753    1.3166
UU5         H4     H   HCH1   0   0.083   -1.9383    0.6651   -1.3815
UU5         H5     H   HCH2   0   0.074   -0.7729   -0.3350    1.3200
UU5         H6     H   HCH2   0   0.115   -0.8953   -1.3040   -0.2062
UU5         H7     H   HCH2   0   0.082    0.4213    0.5750   -1.4042
UU5         H8     H   HCH2   0   0.114    0.6568    1.3830    0.2092
UU5         H9     H   HNH1   0   0.238    1.5380   -1.4177    0.0065
UU5         H10    H   H      0   0.115    5.0216   -0.3780    0.6188
UU5         O2     O   O      0  -0.274    3.9358   -2.1158    0.4268
#
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
UU5   O       C     deloc         1.263 0.020     1.263
UU5   C       CA    single        1.568 0.020     1.568
UU5   CF      CE    single        1.523 0.020     1.523
UU5   CE      OE    double        1.252 0.020     1.252
UU5   CE      ND    single        1.360 0.020     1.360
UU5   CA      N     single        1.457 0.020     1.457
UU5   CA      CB    single        1.529 0.020     1.529
UU5   ND      CG    single        1.446 0.020     1.446
UU5   CB      CG    single        1.526 0.020     1.526
UU5   C       O1    deloc         1.262 0.020     1.262
UU5   N       H1    single        0.890 0.020     1.040
UU5   N       H2    single        0.890 0.020     1.040
UU5   CA      H4    single        0.970 0.020     1.090
UU5   CB      H5    single        0.970 0.020     1.090
UU5   CB      H6    single        0.970 0.020     1.090
UU5   CG      H7    single        0.970 0.020     1.090
UU5   CG      H8    single        0.970 0.020     1.090
UU5   ND      H9    single        0.860 0.020     1.020
UU5   CF      H10   single        0.930 0.020     1.080
UU5   CF      O2    double        1.229 0.020     1.229
#
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
UU5   H2      N       H1          106.15 3.000
UU5   H2      N       CA          108.48 3.000
UU5   H1      N       CA          107.10 3.000
UU5   H4      CA      CB          108.30 3.000
UU5   H4      CA      C           106.01 3.000
UU5   CB      CA      C           107.91 3.000
UU5   H4      CA      N           106.44 3.000
UU5   CB      CA      N           113.23 3.000
UU5   C       CA      N           114.55 3.000
UU5   O1      C       O           124.80 3.000
UU5   O1      C       CA          117.35 3.000
UU5   O       C       CA          117.84 3.000
UU5   H6      CB      H5          107.66 3.000
UU5   H6      CB      CG          110.98 3.000
UU5   H5      CB      CG          110.05 3.000
UU5   H6      CB      CA          106.74 3.000
UU5   H5      CB      CA          110.25 3.000
UU5   CG      CB      CA          111.07 3.000
UU5   H8      CG      H7          107.53 3.000
UU5   H8      CG      ND          108.73 3.000
UU5   H7      CG      ND          108.06 3.000
UU5   H8      CG      CB          110.19 3.000
UU5   H7      CG      CB          109.23 3.000
UU5   ND      CG      CB          112.94 3.000
UU5   H9      ND      CE          118.93 3.000
UU5   H9      ND      CG          117.60 3.000
UU5   CE      ND      CG          123.33 3.000
UU5   OE      CE      CF          117.61 3.000
UU5   OE      CE      ND          124.14 3.000
UU5   CF      CE      ND          118.25 3.000
UU5   O2      CF      H10         123.08 3.000
UU5   O2      CF      CE          124.12 3.000
UU5   H10     CF      CE          112.81 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
UU5 CONST_01       CF      CE      ND      CG          177.93   0.0 0
UU5 CONST_02       OE      CE      ND      CG           -2.75   0.0 0
UU5 CONST_03       H9      ND      CE      CF            2.39   0.0 0
UU5 Var_01         ND      CG      CB      CA         -170.63  30.0 3
UU5 Var_02         CE      ND      CG      CB         -150.25  30.0 1
UU5 Var_03         O2      CF      CE      ND            2.51  30.0 2
#
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
UU5 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
UU5 plan-1     CG 0.020
UU5 plan-1     ND 0.020
UU5 plan-1     CE 0.020
UU5 plan-1     CF 0.020
UU5 plan-1     OE 0.020
UU5 plan-1     H9 0.020
UU5 plan-2     CA 0.020
UU5 plan-2      C 0.020
UU5 plan-2      O 0.020
UU5 plan-2     O1 0.020
UU5 plan-3     CE 0.020
UU5 plan-3     CF 0.020
UU5 plan-3    H10 0.020
UU5 plan-3     O2 0.020
