# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 18:16:37 2016
#
#   Inital geometry file: a 79 line input string
#   Ligand name: (2S)-2-azanyl-6-[(Z)-(3-fluoranyl-1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]hexanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCCN=C(CF)C(O)=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
KPF        KPF '(2S)-2-azanyl-6-[(Z)-(3-fluoranyl-1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]hexanoic acid' L-peptide 29 16 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_KPF
#
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
KPF         C      C   C      0    .      -5.3263   -0.2544   -0.3415
KPF         N      N   NH2    0    .      -4.1441   -0.8561    1.8191
KPF         O      O   O      0    .      -6.2224   -1.0838   -0.0015
KPF         CA     C   CH1    0    .      -4.0703   -0.0972    0.5758
KPF         CB     C   CH2    0    .      -2.8192   -0.3943   -0.2553
KPF         CD     C   CH2    0    .      -0.3149   -0.2876   -0.3938
KPF         CE     C   CH2    0    .       0.9513    0.1317    0.3571
KPF         CG     C   CH2    0    .      -1.5402    0.0040    0.4502
KPF         CI     C   C      0    .       3.3217    0.1408    0.0703
KPF         CK     C   CH2    0    .       3.7402    0.8506    1.3465
KPF         CL     C   C      0    .       4.6172   -0.1972   -0.7174
KPF         NZ     N   N      0    .       2.1605   -0.1706   -0.3693
KPF         FAF    F   F      0    .       2.7293    1.1749    2.2334
KPF         OL1    O   OC    -1    .       5.2234   -1.2505   -0.3870
KPF         OL2    O   O      0    .       5.0142    0.6445   -1.5640
KPF         HN     H   HNH2   0    .      -5.1189   -0.9497    2.0579
KPF         HNA    H   HNH2   0    .      -3.8039   -1.7864    1.6520
KPF         HA     H   HCH1   0    .      -4.0362    0.9910    0.8785
KPF         HB     H   HCH2   0    .      -2.7821   -1.4844   -0.5144
KPF         HBA    H   HCH2   0    .      -2.9190    0.1749   -1.2177
KPF         HD     H   HCH2   0    .      -0.3832    0.2642   -1.3665
KPF         HDA    H   HCH2   0    .      -0.2738   -1.3812   -0.6348
KPF         HE     H   HCH2   0    .       0.8795    1.2378    0.5738
KPF         HEA    H   HCH2   0    .       0.9558   -0.3905    1.3587
KPF         HG     H   HCH2   0    .      -1.5767    1.0989    0.6927
KPF         HGA    H   HCH2   0    .      -1.4571   -0.5440    1.4254
KPF         HK     H   HCH2   0    .       4.4751    0.1801    1.8768
KPF         HKA    H   HCH2   0    .       4.2669    1.8009    1.0469
KPF         OXT    O   OC    -1    .      -5.4044    0.4776   -1.3673
#
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
KPF   CA      C     single        1.563 0.020     1.563
KPF   C       O     deloc         1.268 0.020     1.268
KPF   C       OXT   deloc         1.263 0.020     1.263
KPF   N       CA    single        1.459 0.020     1.459
KPF   N       HN    single        0.890 0.020     1.040
KPF   N       HNA   single        0.890 0.020     1.040
KPF   CA      CB    single        1.531 0.020     1.531
KPF   CA      HA    single        0.970 0.020     1.090
KPF   CB      CG    single        1.514 0.020     1.514
KPF   CB      HB    single        0.970 0.020     1.090
KPF   CB      HBA   single        0.970 0.020     1.090
KPF   CG      CD    single        1.516 0.020     1.516
KPF   CD      CE    single        1.531 0.020     1.531
KPF   CD      HD    single        0.970 0.020     1.090
KPF   CD      HDA   single        0.970 0.020     1.090
KPF   CE      NZ    single        1.443 0.020     1.443
KPF   CE      HE    single        0.970 0.020     1.090
KPF   CE      HEA   single        0.970 0.020     1.090
KPF   CG      HG    single        0.970 0.020     1.090
KPF   CG      HGA   single        0.970 0.020     1.090
KPF   NZ      CI    double        1.280 0.020     1.280
KPF   CK      CI    single        1.519 0.020     1.519
KPF   CI      CL    single        1.553 0.020     1.553
KPF   FAF     CK    single        1.383 0.020     1.383
KPF   CK      HK    single        0.970 0.020     1.090
KPF   CK      HKA   single        0.970 0.020     1.090
KPF   CL      OL2   deloc         1.258 0.020     1.258
KPF   CL      OL1   deloc         1.259 0.020     1.259
#
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
KPF   OXT     C       CA          117.91 3.000
KPF   OXT     C       O           123.61 3.000
KPF   CA      C       O           118.45 3.000
KPF   HNA     N       HN          106.31 3.000
KPF   HNA     N       CA          108.84 3.000
KPF   HN      N       CA          107.41 3.000
KPF   HA      CA      CB          107.91 3.000
KPF   HA      CA      N           105.91 3.000
KPF   CB      CA      N           113.77 3.000
KPF   HA      CA      C           106.16 3.000
KPF   CB      CA      C           108.58 3.000
KPF   N       CA      C           114.03 3.000
KPF   HBA     CB      HB          107.33 3.000
KPF   HBA     CB      CG          109.95 3.000
KPF   HB      CB      CG          109.61 3.000
KPF   HBA     CB      CA          107.11 3.000
KPF   HB      CB      CA          109.95 3.000
KPF   CG      CB      CA          112.73 3.000
KPF   HDA     CD      HD          107.23 3.000
KPF   HDA     CD      CG          109.70 3.000
KPF   HD      CD      CG          109.83 3.000
KPF   HDA     CD      CE          110.03 3.000
KPF   HD      CD      CE          109.96 3.000
KPF   CG      CD      CE          110.05 3.000
KPF   HEA     CE      HE          106.43 3.000
KPF   HEA     CE      NZ          110.26 3.000
KPF   HE      CE      NZ          110.80 3.000
KPF   HEA     CE      CD          108.16 3.000
KPF   HE      CE      CD          108.05 3.000
KPF   NZ      CE      CD          112.89 3.000
KPF   HGA     CG      HG          106.93 3.000
KPF   HGA     CG      CD          109.27 3.000
KPF   HG      CG      CD          109.53 3.000
KPF   HGA     CG      CB          109.83 3.000
KPF   HG      CG      CB          109.27 3.000
KPF   CD      CG      CB          111.88 3.000
KPF   NZ      CI      CL          121.97 3.000
KPF   CL      CI      CK          107.33 3.000
KPF   NZ      CI      CK          130.70 3.000
KPF   HKA     CK      HK          108.78 3.000
KPF   HKA     CK      FAF         108.32 3.000
KPF   HK      CK      FAF         108.31 3.000
KPF   HKA     CK      CI          107.42 3.000
KPF   HK      CK      CI          107.27 3.000
KPF   FAF     CK      CI          116.54 3.000
KPF   OL2     CL      OL1         125.75 3.000
KPF   OL1     CL      CI          116.77 3.000
KPF   OL2     CL      CI          117.31 3.000
KPF   CI      NZ      CE          122.44 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
KPF Var_01         CK      CI      NZ      CE           -0.27   0.0 2
KPF Var_02         CD      CG      CB      CA         -179.52  30.0 3
KPF Var_03         CE      CD      CG      CB          179.94  30.0 3
KPF Var_04         NZ      CE      CD      CG          177.57  30.0 3
KPF Var_05         OL2     CL      CI      CK          -91.96  30.0 2
KPF Var_06         FAF     CK      CI      CL         -176.53  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
KPF 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
KPF plan-1      C 0.020
KPF plan-1      O 0.020
KPF plan-1     CA 0.020
KPF plan-1    OXT 0.020
KPF plan-2     CI 0.020
KPF plan-2     CL 0.020
KPF plan-2    OL1 0.020
KPF plan-2    OL2 0.020
KPF plan-3     CE 0.020
KPF plan-3     CI 0.020
KPF plan-3     CK 0.020
KPF plan-3     CL 0.020
KPF plan-3     NZ 0.020
