# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Nov  2 11:30:08 2017
#
#   Inital geometry file: a 55 line input string
#   Ligand name: N-formyl-L-valine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC=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
FVA        FVA 'N-formyl-L-valine        ' L-peptide 20 10 .
2012-08-28 2017-11-02
;
CIF prepared directly in eLBOW to add partial charges
;
#
data_comp_FVA
#
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
FVA         C      C   C      0   0.375   -0.0683   -0.0032   -0.0439
FVA         N      N   NH1    0  -0.414    2.0708    1.1434   -0.7186
FVA         O      O   O      0  -0.594   -0.6255    1.0056   -0.5003
FVA         CA     C   CH1    0  -0.007    1.5061   -0.0221   -0.0051
FVA         CB     C   CH1    0  -0.042    2.0327   -0.0014    1.4438
FVA         CG1    C   CH3    0  -0.153    1.5266   -1.2066    2.2261
FVA         CG2    C   CH3    0  -0.152    3.5601   -0.0477    1.4683
FVA         H      H   HNH1   0   0.209    1.9591    2.0282   -0.2344
FVA         HA     H   HCH1   0   0.088    1.8522   -0.9481   -0.5273
FVA         HB     H   HCH1   0   0.052    1.6776    0.9300    1.9545
FVA        HG11    H   HCH3   0   0.047    1.8192   -2.1536    1.7570
FVA        HG12    H   HCH3   0   0.010    1.9178   -1.2193    3.2534
FVA        HG13    H   HCH3   0   0.100    0.4345   -1.2292    2.3222
FVA        HG21    H   HCH3   0   0.044    3.9487   -0.9428    0.9650
FVA        HG22    H   HCH3   0   0.040    4.0327    0.8132    0.9800
FVA        HG23    H   HCH3   0   0.023    3.9549   -0.0709    2.4931
FVA         O1     O   O      0  -0.423    1.9452    0.2305   -2.8344
FVA         CN     C   C1     0   0.357    2.0950    1.2054   -2.0976
FVA         HN     H   H      0   0.043    2.3857    2.1989   -2.5041
FVA         OXT    O   OC    -1  -0.604   -0.6364   -1.0401    0.3785
#
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
FVA   O       C     deloc         1.240 0.025     1.240
FVA   C       CA    single        1.575 0.039     1.575
FVA   H       N     single        0.860 0.037     1.015
FVA   N       CN    single        1.381 0.031     1.381
FVA   N       CA    single        1.479 0.037     1.479
FVA   CB      CA    single        1.542 0.036     1.542
FVA   CA      HA    single        0.970 0.040     1.118
FVA   HB      CB    single        0.970 0.040     1.120
FVA   CB      CG2   single        1.528 0.035     1.528
FVA   CB      CG1   single        1.523 0.035     1.523
FVA  HG13     CG1   single        0.970 0.038     1.097
FVA  HG12     CG1   single        0.970 0.038     1.099
FVA   CG1    HG11   single        0.970 0.038     1.097
FVA  HG22     CG2   single        0.970 0.038     1.097
FVA  HG23     CG2   single        0.970 0.038     1.098
FVA   CG2    HG21   single        0.970 0.038     1.098
FVA   CN      O1    double        1.231 0.025     1.231
FVA   HN      CN    single        0.930 0.039     1.112
FVA   C       OXT   deloc         1.256 0.026     1.256
#
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
FVA   OXT     C       CA          115.73 2.412
FVA   OXT     C       O           126.34 2.307
FVA   CA      C       O           117.92 2.401
FVA   CN      N       H           116.06 2.730
FVA   CN      N       CA          121.61 2.465
FVA   H       N       CA          114.51 2.801
FVA   HA      CA      CB          110.14 2.741
FVA   HA      CA      N           108.01 2.778
FVA   CB      CA      N           108.21 2.498
FVA   HA      CA      C           107.93 2.765
FVA   CB      CA      C           111.37 2.485
FVA   N       CA      C           111.13 2.521
FVA   HB      CB      CG2         109.55 2.733
FVA   CG2     CB      CG1         107.45 2.440
FVA   HB      CB      CG1         108.56 2.729
FVA   CG1     CB      CA          111.01 2.449
FVA   CG2     CB      CA          110.86 2.453
FVA   HB      CB      CA          109.36 2.742
FVA  HG13     CG1    HG12         105.80 3.000
FVA  HG12     CG1    HG11         107.15 3.000
FVA  HG13     CG1    HG11         106.58 2.998
FVA  HG11     CG1     CB          112.02 2.712
FVA  HG12     CG1     CB          111.76 2.714
FVA  HG13     CG1     CB          113.09 2.712
FVA  HG23     CG2    HG22         106.09 2.999
FVA  HG23     CG2    HG21         106.45 3.000
FVA  HG22     CG2    HG21         106.46 2.999
FVA  HG21     CG2     CB          111.78 2.717
FVA  HG23     CG2     CB          112.01 2.717
FVA  HG22     CG2     CB          113.56 2.716
FVA   HN      CN      O1          121.36 2.643
FVA   HN      CN      N           114.19 2.703
FVA   O1      CN      N           124.06 2.341
#
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
FVA CONST_01       O1      CN      N       CA          -16.83   0.0 0
FVA CONST_02       O1      CN      N       H          -164.32   0.0 0
FVA Var_01        HG22     CG2     CB      CA           61.93  30.0 3
FVA Var_02        HG13     CG1     CB      CA          -62.34  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
FVA 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
FVA plan-1      N 0.020
FVA plan-1     CA 0.020
FVA plan-1      H 0.020
FVA plan-1     O1 0.020
FVA plan-1     CN 0.020
FVA plan-1     HN 0.020
FVA plan-2      C 0.020
FVA plan-2      O 0.020
FVA plan-2     CA 0.020
FVA plan-2    OXT 0.020
