# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:58:44 2019
#
#   Inital geometry file: a 73 line input string
#   Ligand name: 3-[(phenylcarbonyl)amino]-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CNC(=O)c1ccccc1)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
DBZ        DBZ '3-[(phenylcarbonyl)amino]-L-alanine' L-peptide 26 15 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_DBZ
#
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
DBZ         N      N   NH2    0  -0.317    2.8588    0.8515    0.4756
DBZ         CA     C   CH1    0  -0.143    2.6150   -0.3365   -0.3319
DBZ         CB     C   CH2    0  -0.015    1.6013   -1.2774    0.3705
DBZ         NG     N   NH1    0  -0.337    1.3083   -2.4509   -0.4154
DBZ         CD2    C   C      0   0.329    0.0489   -3.0095   -0.4152
DBZ         OD2    O   O      0  -0.405   -0.7712   -2.8250    0.5138
DBZ         C1     C   CR6    0  -0.114   -0.2830   -3.9198   -1.5562
DBZ         C2     C   CR16   0  -0.090   -1.0137   -5.0853   -1.3034
DBZ         C6     C   CR16   0  -0.092    0.0946   -3.5947   -2.8647
DBZ         C3     C   CR16   0  -0.161   -1.3546   -5.9349   -2.3542
DBZ         C5     C   CR16   0  -0.147   -0.2565   -4.4493   -3.9113
DBZ         C4     C   CR16   0  -0.129   -0.9748   -5.6171   -3.6586
DBZ         C      C   C      0   0.307    2.1596   -0.0333   -1.7955
DBZ         O1     O   O      0  -0.557    1.8210    1.1454   -2.0862
DBZ         O      O   OC    -1  -0.601    2.1833   -0.9893   -2.6293
DBZ         HN1    H   HNH2   0   0.137    3.4176    1.4782   -0.0788
DBZ         HN2    H   HNH2   0   0.126    1.9809    1.3181    0.6271
DBZ         HA     H   HCH1   0   0.088    3.6005   -0.8825   -0.4100
DBZ         HB1    H   HCH2   0   0.069    2.0308   -1.6183    1.3556
DBZ         HB2    H   HCH2   0   0.087    0.6474   -0.7181    0.5921
DBZ         HNG    H   HNH1   0   0.257    1.8354   -2.5223   -1.2709
DBZ         H2     H   HCR6   0   0.142   -1.3225   -5.3126   -0.2715
DBZ         H6     H   HCR6   0   0.203    0.6615   -2.6633   -3.0770
DBZ         H3     H   HCR6   0   0.117   -1.9258   -6.8519   -2.1547
DBZ         H5     H   HCR6   0   0.130    0.0381   -4.1939   -4.9396
DBZ         H4     H   HCR6   0   0.115   -1.2452   -6.2868   -4.4871
#
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
DBZ   N       CA    single        1.457 0.020     1.457
DBZ   N       HN1   single        0.890 0.020     1.040
DBZ   N       HN2   single        0.890 0.020     1.040
DBZ   CA      CB    single        1.551 0.020     1.551
DBZ   CA      C     single        1.563 0.020     1.563
DBZ   CA      HA    single        0.970 0.020     1.090
DBZ   CB      NG    single        1.442 0.020     1.442
DBZ   CB      HB1   single        0.970 0.020     1.090
DBZ   CB      HB2   single        0.970 0.020     1.090
DBZ   NG      CD2   single        1.378 0.020     1.378
DBZ   NG      HNG   single        0.890 0.020     1.040
DBZ   CD2     OD2   double        1.253 0.020     1.253
DBZ   CD2     C1    single        1.497 0.020     1.497
DBZ   C1      C2    aromatic      1.399 0.020     1.399
DBZ   C1      C6    aromatic      1.400 0.020     1.400
DBZ   C2      C3    aromatic      1.394 0.020     1.394
DBZ   C2      H2    single        0.930 0.020     1.080
DBZ   C6      C5    aromatic      1.396 0.020     1.396
DBZ   C6      H6    single        0.930 0.020     1.080
DBZ   C3      C4    aromatic      1.395 0.020     1.395
DBZ   C3      H3    single        0.930 0.020     1.080
DBZ   C5      C4    aromatic      1.394 0.020     1.394
DBZ   C5      H5    single        0.930 0.020     1.080
DBZ   C4      H4    single        0.930 0.020     1.080
DBZ   C       O1    deloc         1.260 0.020     1.260
DBZ   C       O     deloc         1.269 0.020     1.269
#
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
DBZ   HN2     N       HN1         106.19 3.000
DBZ   HN2     N       CA          108.40 3.000
DBZ   HN1     N       CA          107.18 3.000
DBZ   HA      CA      C           106.46 3.000
DBZ   HA      CA      CB          107.95 3.000
DBZ   C       CA      CB          110.57 3.000
DBZ   HA      CA      N           106.65 3.000
DBZ   C       CA      N           114.18 3.000
DBZ   CB      CA      N           110.67 3.000
DBZ   HB2     CB      HB1         107.49 3.000
DBZ   HB2     CB      NG          109.80 3.000
DBZ   HB1     CB      NG          107.91 3.000
DBZ   HB2     CB      CA          109.93 3.000
DBZ   HB1     CB      CA          109.27 3.000
DBZ   NG      CB      CA          112.30 3.000
DBZ   HNG     NG      CD2         116.73 3.000
DBZ   HNG     NG      CB          114.46 3.000
DBZ   CD2     NG      CB          121.02 3.000
DBZ   C1      CD2     OD2         120.64 3.000
DBZ   C1      CD2     NG          116.68 3.000
DBZ   OD2     CD2     NG          122.61 3.000
DBZ   C6      C1      C2          120.22 3.000
DBZ   C6      C1      CD2         120.76 3.000
DBZ   C2      C1      CD2         119.00 3.000
DBZ   H2      C2      C3          120.82 3.000
DBZ   H2      C2      C1          119.21 3.000
DBZ   C3      C2      C1          119.96 3.000
DBZ   H6      C6      C5          119.89 3.000
DBZ   H6      C6      C1          120.72 3.000
DBZ   C5      C6      C1          119.39 3.000
DBZ   H3      C3      C4          120.10 3.000
DBZ   H3      C3      C2          119.94 3.000
DBZ   C4      C3      C2          119.97 3.000
DBZ   H5      C5      C4          120.13 3.000
DBZ   H5      C5      C6          119.44 3.000
DBZ   C4      C5      C6          120.42 3.000
DBZ   H4      C4      C5          120.03 3.000
DBZ   H4      C4      C3          119.93 3.000
DBZ   C5      C4      C3          120.04 3.000
DBZ   O       C       O1          123.93 3.000
DBZ   O       C       CA          117.64 3.000
DBZ   O1      C       CA          118.41 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
DBZ CONST_01       C4      C3      C2      C1           -0.45   0.0 0
DBZ CONST_02       C4      C5      C6      C1           -0.08   0.0 0
DBZ CONST_03       C5      C6      C1      C2           -0.47   0.0 0
DBZ CONST_04       C5      C4      C3      C2           -0.10   0.0 0
DBZ CONST_05       C3      C2      C1      C6            0.74   0.0 0
DBZ CONST_06       C3      C4      C5      C6            0.37   0.0 0
DBZ CONST_07       C3      C2      C1      CD2         178.84   0.0 0
DBZ CONST_08       C5      C6      C1      CD2        -178.54   0.0 0
DBZ CONST_09       H3      C3      C2      C1          179.80   0.0 0
DBZ CONST_10       H5      C5      C6      C1          179.89   0.0 0
DBZ CONST_11       H6      C6      C1      C2          179.06   0.0 0
DBZ CONST_12       H4      C4      C3      C2         -179.92   0.0 0
DBZ CONST_13       H2      C2      C1      C6         -178.56   0.0 0
DBZ CONST_14       C1      CD2     NG      CB          160.93   0.0 0
DBZ CONST_15       HNG     NG      CD2     C1           13.38   0.0 0
DBZ CONST_16       OD2     CD2     NG      CB          -22.16   0.0 0
DBZ Var_01         C2      C1      CD2     NG          139.89  30.0 2
DBZ Var_02         CD2     NG      CB      CA         -144.79  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
DBZ 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
DBZ plan-1    CD2 0.020
DBZ plan-1     C1 0.020
DBZ plan-1     C2 0.020
DBZ plan-1     C6 0.020
DBZ plan-1     C3 0.020
DBZ plan-1     C5 0.020
DBZ plan-1     C4 0.020
DBZ plan-1     H2 0.020
DBZ plan-1     H6 0.020
DBZ plan-1     H3 0.020
DBZ plan-1     H5 0.020
DBZ plan-1     H4 0.020
DBZ plan-2     CB 0.020
DBZ plan-2     NG 0.020
DBZ plan-2    CD2 0.020
DBZ plan-2    OD2 0.020
DBZ plan-2     C1 0.020
DBZ plan-2    HNG 0.020
DBZ plan-3     CA 0.020
DBZ plan-3      C 0.020
DBZ plan-3     O1 0.020
DBZ plan-3      O 0.020
