# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:45:12 2016
#
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-chloro-L-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cccc(Cl)c1)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
FCL        FCL '3-chloro-L-phenylalanine ' L-peptide 22 13 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_FCL
#
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
FCL         N      N   NH2    0    .       0.5088   -1.1411   -0.2976
FCL         CA     C   CH1    0    .       1.1867   -1.8587    0.7760
FCL         C      C   C      0    .       0.3921   -3.0943    1.3185
FCL         O      O   O      0    .      -0.7472   -3.3309    0.8276
FCL         OXT    O   OC    -1    .       0.9445   -3.7975    2.2111
FCL         CB     C   CH2    0    .       1.5465   -0.9392    1.9572
FCL         CG     C   CR6    0    .       2.9978   -0.9921    2.2871
FCL         CD1    C   CR16   0    .       3.5745   -2.2173    2.6593
FCL         CD2    C   CR16   0    .       3.7877    0.1610    2.2515
FCL         CE1    C   CR6    0    .       4.9271   -2.2606    2.9936
FCL         CE2    C   CR16   0    .       5.1406    0.1013    2.5873
FCL        CL1     CL  CL     0    .       5.6432   -3.7419    3.4529
FCL         CZ     C   CR16   0    .       5.7203   -1.1075    2.9619
FCL         HN1    H   HNH2   0    .       0.2278   -1.8261   -0.9795
FCL         HN2    H   HNH2   0    .      -0.3421   -0.7529    0.0720
FCL         HA     H   HCH1   0    .       2.1400   -2.2700    0.3326
FCL        HBC1    H   HCH2   0    .       1.2488    0.1232    1.7520
FCL        HBC2    H   HCH2   0    .       0.9697   -1.2841    2.8595
FCL         HD1    H   HCR6   0    .       2.9261   -3.1222    2.6708
FCL         HD2    H   HCR6   0    .       3.3410    1.1199    1.9509
FCL         HE2    H   HCR6   0    .       5.7542    1.0124    2.5545
FCL         HZ     H   HCR6   0    .       6.7853   -1.1552    3.2267
#
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
FCL   N       CA    single        1.458 0.020     1.458
FCL   N       HN1   single        0.890 0.020     1.040
FCL   N       HN2   single        0.890 0.020     1.040
FCL   CA      C     single        1.566 0.020     1.566
FCL   CA      CB    single        1.539 0.020     1.539
FCL   CA      HA    single        0.970 0.020     1.090
FCL   C       O     deloc         1.263 0.020     1.263
FCL   C       OXT   deloc         1.263 0.020     1.263
FCL   CB      CG    single        1.489 0.020     1.489
FCL   CB     HBC1   single        0.970 0.020     1.090
FCL   CB     HBC2   single        0.970 0.020     1.090
FCL   CG      CD1   aromatic      1.404 0.020     1.404
FCL   CG      CD2   aromatic      1.398 0.020     1.398
FCL   CD1     CE1   aromatic      1.394 0.020     1.394
FCL   CD1     HD1   single        0.930 0.020     1.080
FCL   CD2     CE2   aromatic      1.395 0.020     1.395
FCL   CD2     HD2   single        0.930 0.020     1.080
FCL   CE1    CL1    single        1.708 0.020     1.708
FCL   CE1     CZ    aromatic      1.400 0.020     1.400
FCL   CE2     CZ    aromatic      1.392 0.020     1.392
FCL   CE2     HE2   single        0.930 0.020     1.080
FCL   CZ      HZ    single        0.930 0.020     1.080
#
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
FCL   HN2     N       HN1         105.99 3.000
FCL   HN2     N       CA          108.22 3.000
FCL   HN1     N       CA          107.08 3.000
FCL   HA      CA      CB          108.76 3.000
FCL   HA      CA      C           106.08 3.000
FCL   CB      CA      C           108.91 3.000
FCL   HA      CA      N           106.41 3.000
FCL   CB      CA      N           112.31 3.000
FCL   C       CA      N           114.04 3.000
FCL   OXT     C       O           124.38 3.000
FCL   OXT     C       CA          117.52 3.000
FCL   O       C       CA          118.09 3.000
FCL  HBC2     CB     HBC1         107.51 3.000
FCL  HBC2     CB      CG          108.12 3.000
FCL  HBC1     CB      CG          109.43 3.000
FCL  HBC2     CB      CA          108.21 3.000
FCL  HBC1     CB      CA          111.29 3.000
FCL   CG      CB      CA          112.12 3.000
FCL   CD2     CG      CD1         119.62 3.000
FCL   CD2     CG      CB          121.04 3.000
FCL   CD1     CG      CB          119.33 3.000
FCL   HD1     CD1     CE1         122.51 3.000
FCL   HD1     CD1     CG          118.21 3.000
FCL   CE1     CD1     CG          119.28 3.000
FCL   HD2     CD2     CE2         119.80 3.000
FCL   HD2     CD2     CG          119.77 3.000
FCL   CE2     CD2     CG          120.43 3.000
FCL   CZ      CE1    CL1          118.88 3.000
FCL   CZ      CE1     CD1         121.25 3.000
FCL  CL1      CE1     CD1         119.88 3.000
FCL   HE2     CE2     CZ          119.70 3.000
FCL   HE2     CE2     CD2         119.92 3.000
FCL   CZ      CE2     CD2         120.38 3.000
FCL   HZ      CZ      CE2         120.42 3.000
FCL   HZ      CZ      CE1         120.54 3.000
FCL   CE2     CZ      CE1         119.04 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
FCL CONST_01       CZ      CE1     CD1     CG           -0.16   0.0 0
FCL CONST_02       CZ      CE2     CD2     CG           -0.01   0.0 0
FCL CONST_03       CE2     CD2     CG      CD1          -0.21   0.0 0
FCL CONST_04       CE2     CZ      CE1     CD1          -0.06   0.0 0
FCL CONST_05       CE1     CD1     CG      CD2           0.29   0.0 0
FCL CONST_06       CE1     CZ      CE2     CD2           0.14   0.0 0
FCL CONST_07       CE1     CD1     CG      CB         -178.73   0.0 0
FCL CONST_08       CE2     CD2     CG      CB          178.80   0.0 0
FCL CONST_09      CL1      CE1     CD1     CG          179.83   0.0 0
FCL CONST_10      CL1      CE1     CZ      CE2         179.96   0.0 0
FCL CONST_11       HE2     CE2     CD2     CG          179.87   0.0 0
FCL CONST_12       HD2     CD2     CG      CD1         179.40   0.0 0
FCL CONST_13       HZ      CZ      CE1     CD1        -179.94   0.0 0
FCL CONST_14       HD1     CD1     CG      CD2        -179.46   0.0 0
FCL Var_01         CD1     CG      CB      CA          -59.81  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
FCL 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
FCL plan-1     CB 0.020
FCL plan-1     CG 0.020
FCL plan-1    CD1 0.020
FCL plan-1    CD2 0.020
FCL plan-1    CE1 0.020
FCL plan-1    CE2 0.020
FCL plan-1    CL1 0.020
FCL plan-1     CZ 0.020
FCL plan-1    HD1 0.020
FCL plan-1    HD2 0.020
FCL plan-1    HE2 0.020
FCL plan-1     HZ 0.020
FCL plan-2     CA 0.020
FCL plan-2      C 0.020
FCL plan-2      O 0.020
FCL plan-2    OXT 0.020
