# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 17:19:28 2019
#
#   Inital geometry file: a 72 line input string
#   Ligand name: (3S)-3-amino-5-phenylpentan-2-one
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@@H](N)CCc1ccccc1
#
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
HPQ        HPQ '(3S)-3-amino-5-phenylpentan-2-one' L-peptide 28 13 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_HPQ
#
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
HPQ         N      N   NH2    0  -0.320    0.9877    0.1135    1.6818
HPQ         CA     C   CH1    0  -0.077    2.2907    0.6854    1.4129
HPQ         C      C   C      0   0.186    2.9909    0.1340    0.1661
HPQ         O      O   O      0  -0.299    2.7699   -1.0083   -0.2505
HPQ         CB     C   CH2    0  -0.144    3.2525    0.5649    2.6062
HPQ         CG     C   CH2    0  -0.133    3.5045   -0.8706    3.0261
HPQ         CD     C   CR6    0  -0.073    4.6724   -0.9723    3.9442
HPQ         CE1    C   CR16   0  -0.127    5.8525   -1.5975    3.5267
HPQ         CE2    C   CR16   0  -0.128    4.5934   -0.4547    5.2432
HPQ         CZ1    C   CR16   0  -0.129    6.9385   -1.7004    4.3952
HPQ         CZ2    C   CR16   0  -0.128    5.6802   -0.5578    6.1088
HPQ         CH     C   CR16   0  -0.132    6.8550   -1.1805    5.6863
HPQ         CM     C   CH3    0  -0.270    3.9284    1.0702   -0.5211
HPQ         H      H   HNH2   0   0.153    1.0764   -0.8487    1.9495
HPQ         H2     H   HNH2   0   0.149    0.4175    0.1630    0.8592
HPQ         HA     H   HCH1   0   0.111    2.1224    1.7913    1.2293
HPQ         HB1    H   HCH2   0   0.088    4.2209    1.0534    2.3209
HPQ         HB2    H   HCH2   0   0.102    2.8279    1.1372    3.4726
HPQ         HG1    H   HCH2   0   0.098    2.5971   -1.2767    3.5507
HPQ         HG2    H   HCH2   0   0.098    3.6716   -1.5044    2.1127
HPQ         HE1    H   HCR6   0   0.133    5.9225   -2.0133    2.5103
HPQ         HE2    H   HCR6   0   0.133    3.6657    0.0335    5.5776
HPQ         HZ1    H   HCR6   0   0.131    7.8621   -2.1947    4.0599
HPQ         HZ2    H   HCR6   0   0.131    5.6102   -0.1492    7.1275
HPQ         HH1    H   HCR6   0   0.131    7.7118   -1.2626    6.3703
HPQ         HM1    H   HCH3   0   0.103    4.6233    1.5372    0.2183
HPQ         HM2    H   HCH3   0   0.105    3.3405    1.8808   -1.0187
HPQ         HM3    H   HCH3   0   0.108    4.5276    0.5344   -1.2970
#
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
HPQ   N       CA    single        1.448 0.020     1.448
HPQ   N       H     single        0.860 0.020     1.020
HPQ   N       H2    single        0.890 0.020     1.040
HPQ   CA      C     single        1.533 0.020     1.533
HPQ   CA      CB    single        1.537 0.020     1.537
HPQ   CA      HA    single        0.970 0.020     1.090
HPQ   C       O     double        1.236 0.020     1.236
HPQ   C       CM    single        1.493 0.020     1.493
HPQ   CB      CG    single        1.517 0.020     1.517
HPQ   CB      HB1   single        0.970 0.020     1.090
HPQ   CB      HB2   single        0.970 0.020     1.090
HPQ   CG      CD    single        1.489 0.020     1.489
HPQ   CG      HG1   single        0.970 0.020     1.090
HPQ   CG      HG2   single        0.970 0.020     1.090
HPQ   CD      CE1   aromatic      1.399 0.020     1.399
HPQ   CD      CE2   aromatic      1.401 0.020     1.401
HPQ   CE1     CZ1   aromatic      1.394 0.020     1.394
HPQ   CE1     HE1   single        0.930 0.020     1.080
HPQ   CE2     CZ2   aromatic      1.393 0.020     1.393
HPQ   CE2     HE2   single        0.930 0.020     1.080
HPQ   CZ1     CH    aromatic      1.394 0.020     1.394
HPQ   CZ1     HZ1   single        0.930 0.020     1.080
HPQ   CZ2     CH    aromatic      1.395 0.020     1.395
HPQ   CZ2     HZ2   single        0.930 0.020     1.080
HPQ   CH      HH1   single        0.930 0.020     1.080
HPQ   CM      HM1   single        0.970 0.020     1.090
HPQ   CM      HM2   single        0.970 0.020     1.090
HPQ   CM      HM3   single        0.970 0.020     1.090
#
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
HPQ   H2      N       H           108.47 3.000
HPQ   H2      N       CA          109.88 3.000
HPQ   H       N       CA          110.42 3.000
HPQ   HA      CA      CB          107.16 3.000
HPQ   HA      CA      C           106.68 3.000
HPQ   CB      CA      C           108.51 3.000
HPQ   HA      CA      N           106.36 3.000
HPQ   CB      CA      N           112.82 3.000
HPQ   C       CA      N           114.84 3.000
HPQ   CM      C       O           122.48 3.000
HPQ   CM      C       CA          115.84 3.000
HPQ   O       C       CA          121.67 3.000
HPQ   HB2     CB      HB1         107.52 3.000
HPQ   HB2     CB      CG          109.39 3.000
HPQ   HB1     CB      CG          109.82 3.000
HPQ   HB2     CB      CA          108.83 3.000
HPQ   HB1     CB      CA          107.98 3.000
HPQ   CG      CB      CA          113.14 3.000
HPQ   HG2     CG      HG1         107.18 3.000
HPQ   HG2     CG      CD          110.24 3.000
HPQ   HG1     CG      CD          108.71 3.000
HPQ   HG2     CG      CB          109.47 3.000
HPQ   HG1     CG      CB          109.69 3.000
HPQ   CD      CG      CB          111.45 3.000
HPQ   CE2     CD      CE1         119.30 3.000
HPQ   CE2     CD      CG          120.16 3.000
HPQ   CE1     CD      CG          120.53 3.000
HPQ   HE1     CE1     CZ1         119.86 3.000
HPQ   HE1     CE1     CD          119.88 3.000
HPQ   CZ1     CE1     CD          120.27 3.000
HPQ   HE2     CE2     CZ2         120.11 3.000
HPQ   HE2     CE2     CD          119.57 3.000
HPQ   CZ2     CE2     CD          120.33 3.000
HPQ   HZ1     CZ1     CH          120.01 3.000
HPQ   HZ1     CZ1     CE1         119.82 3.000
HPQ   CH      CZ1     CE1         120.17 3.000
HPQ   HZ2     CZ2     CH          119.99 3.000
HPQ   HZ2     CZ2     CE2         119.89 3.000
HPQ   CH      CZ2     CE2         120.11 3.000
HPQ   HH1     CH      CZ2         120.07 3.000
HPQ   HH1     CH      CZ1         120.11 3.000
HPQ   CZ2     CH      CZ1         119.82 3.000
HPQ   HM3     CM      HM2         108.70 3.000
HPQ   HM3     CM      HM1         109.06 3.000
HPQ   HM2     CM      HM1         108.58 3.000
HPQ   HM3     CM      C           110.84 3.000
HPQ   HM2     CM      C           109.23 3.000
HPQ   HM1     CM      C           110.38 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
HPQ CONST_01       CH      CZ1     CE1     CD            0.01   0.0 0
HPQ CONST_02       CH      CZ2     CE2     CD           -0.10   0.0 0
HPQ CONST_03       CZ2     CE2     CD      CE1           0.20   0.0 0
HPQ CONST_04       CZ2     CH      CZ1     CE1           0.09   0.0 0
HPQ CONST_05       CZ1     CE1     CD      CE2          -0.15   0.0 0
HPQ CONST_06       CZ1     CH      CZ2     CE2          -0.05   0.0 0
HPQ CONST_07       CZ1     CE1     CD      CG         -179.41   0.0 0
HPQ CONST_08       CZ2     CE2     CD      CG          179.46   0.0 0
HPQ CONST_09       HZ1     CZ1     CE1     CD          179.91   0.0 0
HPQ CONST_10       HZ2     CZ2     CE2     CD         -179.98   0.0 0
HPQ CONST_11       HE2     CE2     CD      CE1        -179.70   0.0 0
HPQ CONST_12       HH1     CH      CZ1     CE1         179.98   0.0 0
HPQ CONST_13       HE1     CE1     CD      CE2         179.60   0.0 0
HPQ Var_01         CE1     CD      CG      CB         -111.57  30.0 2
HPQ Var_02         CD      CG      CB      CA          166.13  30.0 3
HPQ Var_03         HM1     CM      C       CA           48.73  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
HPQ chir_01   CA      N       C       CB    positiv
#
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
HPQ plan-1     CG 0.020
HPQ plan-1     CD 0.020
HPQ plan-1    CE1 0.020
HPQ plan-1    CE2 0.020
HPQ plan-1    CZ1 0.020
HPQ plan-1    CZ2 0.020
HPQ plan-1     CH 0.020
HPQ plan-1    HE1 0.020
HPQ plan-1    HE2 0.020
HPQ plan-1    HZ1 0.020
HPQ plan-1    HZ2 0.020
HPQ plan-1    HH1 0.020
HPQ plan-2     CA 0.020
HPQ plan-2      C 0.020
HPQ plan-2      O 0.020
HPQ plan-2     CM 0.020
