# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 19:52:19 2016
#
#   Inital geometry file: a 88 line input string
#   Ligand name: beta-phenyl-D-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@H](C(c1ccccc1)c2ccccc2)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
00O        00O 'beta-phenyl-D-phenylalanine' ligand 32 18 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_00O
#
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
00O         C37    C   CR16   0    .       2.1688    0.8400   -0.5761
00O         C26    C   CR16   0    .       3.0488    1.8931   -0.3519
00O         C25    C   CR16   0    .       2.6183    3.0413    0.3166
00O         C34    C   CR16   0    .       1.2996    3.1272    0.7528
00O         C23    C   CR16   0    .       0.4125    2.0719    0.5294
00O         C7     C   CR6    0    .       0.8361    0.9155   -0.1292
00O         CB     C   CH1    0    .      -0.0535   -0.2565   -0.4324
00O         CA     C   CH1    0    .       0.5310   -1.5504    0.2000
00O         C      C   C      0    .       1.0798   -2.4784   -0.9431
00O         O      O   O      0    .       1.7178   -1.9368   -1.8904
00O         N      N   NH2    0    .      -0.3506   -2.2360    1.1318
00O         C1     C   CR6    0    .      -1.4971   -0.0023   -0.1284
00O         C6     C   CR16   0    .      -1.9694    0.1851    1.1788
00O         C5     C   CR16   0    .      -3.3224    0.4192    1.4176
00O         C4     C   CR16   0    .      -4.2259    0.4706    0.3565
00O         C3     C   CR16   0    .      -3.7687    0.2805   -0.9462
00O         C2     C   CR16   0    .      -2.4161    0.0446   -1.1871
00O         H37    H   HCR6   0    .       2.4896   -0.0761   -1.1161
00O         H26    H   HCR6   0    .       4.0873    1.8206   -0.7052
00O         H25    H   HCR6   0    .       3.3156    3.8710    0.4946
00O         H34    H   HCR6   0    .       0.9501    4.0284    1.2756
00O         H23    H   HCR6   0    .      -0.6270    2.1664    0.8770
00O         HB1    H   HCH1   0    .       0.0347   -0.4096   -1.5568
00O         HA     H   HCH1   0    .       1.4420   -1.2595    0.8036
00O         H      H   HNH2   0    .      -1.2453   -2.3753    0.6966
00O         H2     H   HNH2   0    .       0.0395   -3.1533    1.2845
00O         H6     H   HCR6   0    .      -1.2619    0.1305    2.0214
00O         H5     H   HCR6   0    .      -3.6780    0.5580    2.4483
00O         H4     H   HCR6   0    .      -5.2920    0.6545    0.5468
00O         H3     H   HCR6   0    .      -4.4757    0.3123   -1.7872
00O         H2A    H   HCR6   0    .      -2.0657   -0.1148   -2.2187
00O         OXT    O   OC    -1    .       0.8837   -3.7210   -0.8386
#
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
00O   C37     C7    aromatic      1.408 0.020     1.408
00O   C37     C26   aromatic      1.391 0.020     1.391
00O   C37     H37   single        0.930 0.020     1.080
00O   C26     C25   aromatic      1.397 0.020     1.397
00O   C26     H26   single        0.930 0.020     1.080
00O   C25     C34   aromatic      1.392 0.020     1.392
00O   C25     H25   single        0.930 0.020     1.080
00O   C23     C34   aromatic      1.397 0.020     1.397
00O   C34     H34   single        0.930 0.020     1.080
00O   C7      C23   aromatic      1.397 0.020     1.397
00O   C23     H23   single        0.930 0.020     1.080
00O   CB      C7    single        1.502 0.020     1.502
00O   CA      CB    single        1.554 0.020     1.554
00O   CB      C1    single        1.497 0.020     1.497
00O   CB      HB1   single        0.970 0.020     1.090
00O   C       CA    single        1.571 0.020     1.571
00O   N       CA    single        1.454 0.020     1.454
00O   CA      HA    single        0.970 0.020     1.090
00O   C       O     deloc         1.264 0.020     1.264
00O   N       H     single        0.860 0.020     1.020
00O   N       H2    single        0.890 0.020     1.040
00O   C6      C1    aromatic      1.402 0.020     1.402
00O   C1      C2    aromatic      1.403 0.020     1.403
00O   C6      C5    aromatic      1.394 0.020     1.394
00O   C6      H6    single        0.930 0.020     1.080
00O   C5      C4    aromatic      1.395 0.020     1.395
00O   C5      H5    single        0.930 0.020     1.080
00O   C4      C3    aromatic      1.394 0.020     1.394
00O   C4      H4    single        0.930 0.020     1.080
00O   C2      C3    aromatic      1.394 0.020     1.394
00O   C3      H3    single        0.930 0.020     1.080
00O   C2      H2A   single        0.930 0.020     1.080
00O   C       OXT   deloc         1.262 0.020     1.262
#
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
00O   H37     C37     C7          118.16 3.000
00O   H37     C37     C26         121.35 3.000
00O   C7      C37     C26         120.49 3.000
00O   H26     C26     C25         119.95 3.000
00O   H26     C26     C37         119.74 3.000
00O   C25     C26     C37         120.31 3.000
00O   H25     C25     C34         120.27 3.000
00O   H25     C25     C26         120.19 3.000
00O   C34     C25     C26         119.53 3.000
00O   H34     C34     C23         119.59 3.000
00O   H34     C34     C25         120.07 3.000
00O   C23     C34     C25         120.34 3.000
00O   H23     C23     C7          120.45 3.000
00O   H23     C23     C34         118.99 3.000
00O   C7      C23     C34         120.56 3.000
00O   CB      C7      C23         124.16 3.000
00O   CB      C7      C37         117.05 3.000
00O   C23     C7      C37         118.77 3.000
00O   HB1     CB      C1          107.35 3.000
00O   HB1     CB      CA          105.12 3.000
00O   C1      CB      CA          114.92 3.000
00O   HB1     CB      C7          104.97 3.000
00O   C1      CB      C7          113.43 3.000
00O   CA      CB      C7          110.16 3.000
00O   HA      CA      N           105.52 3.000
00O   HA      CA      C           105.00 3.000
00O   N       CA      C           113.54 3.000
00O   HA      CA      CB          107.82 3.000
00O   N       CA      CB          115.15 3.000
00O   C       CA      CB          109.09 3.000
00O   OXT     C       O           124.21 3.000
00O   OXT     C       CA          117.83 3.000
00O   O       C       CA          117.93 3.000
00O   H2      N       H           106.50 3.000
00O   H2      N       CA          106.94 3.000
00O   H       N       CA          109.13 3.000
00O   C2      C1      C6          118.58 3.000
00O   C2      C1      CB          118.96 3.000
00O   C6      C1      CB          122.46 3.000
00O   H6      C6      C5          120.05 3.000
00O   H6      C6      C1          119.35 3.000
00O   C5      C6      C1          120.60 3.000
00O   H5      C5      C4          119.95 3.000
00O   H5      C5      C6          119.73 3.000
00O   C4      C5      C6          120.32 3.000
00O   H4      C4      C3          120.21 3.000
00O   H4      C4      C5          120.21 3.000
00O   C3      C4      C5          119.58 3.000
00O   H3      C3      C2          119.79 3.000
00O   H3      C3      C4          120.02 3.000
00O   C2      C3      C4          120.19 3.000
00O   H2A     C2      C3          119.68 3.000
00O   H2A     C2      C1          119.59 3.000
00O   C3      C2      C1          120.73 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
00O CONST_01       C34     C23     C7      C37          -0.69   0.0 0
00O CONST_02       C34     C25     C26     C37          -0.26   0.0 0
00O CONST_03       C23     C7      C37     C26           0.67   0.0 0
00O CONST_04       C23     C34     C25     C26           0.24   0.0 0
00O CONST_05       C7      C37     C26     C25          -0.20   0.0 0
00O CONST_06       C7      C23     C34     C25           0.24   0.0 0
00O CONST_07       C4      C5      C6      C1           -0.02   0.0 0
00O CONST_08       C4      C3      C2      C1           -0.14   0.0 0
00O CONST_09       C3      C2      C1      C6            0.38   0.0 0
00O CONST_10       C3      C4      C5      C6            0.27   0.0 0
00O CONST_11       C2      C1      C6      C5           -0.30   0.0 0
00O CONST_12       C2      C3      C4      C5           -0.19   0.0 0
00O CONST_13       CB      C7      C37     C26         179.03   0.0 0
00O CONST_14       CB      C7      C23     C34        -178.92   0.0 0
00O CONST_15       C5      C6      C1      CB         -179.99   0.0 0
00O CONST_16       C3      C2      C1      CB         -179.92   0.0 0
00O CONST_17       H23     C23     C7      C37         179.09   0.0 0
00O CONST_18       H25     C25     C26     C37         179.86   0.0 0
00O CONST_19       H34     C34     C25     C26        -179.71   0.0 0
00O CONST_20       H37     C37     C26     C25         179.28   0.0 0
00O CONST_21       H26     C26     C25     C34         179.61   0.0 0
00O CONST_22       H5      C5      C6      C1          179.63   0.0 0
00O CONST_23       H3      C3      C2      C1         -179.89   0.0 0
00O CONST_24       H2A     C2      C1      C6         -179.12   0.0 0
00O CONST_25       H4      C4      C5      C6          179.96   0.0 0
00O CONST_26       H6      C6      C5      C4         -179.09   0.0 0
00O Var_01         C1      CB      C7      C37        -170.40  30.0 2
00O Var_02         C6      C1      CB      C7          -66.69  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
00O chir_01   CA      CB      C       N     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
00O plan-1    C37 0.020
00O plan-1    C26 0.020
00O plan-1    C25 0.020
00O plan-1    C34 0.020
00O plan-1    C23 0.020
00O plan-1     C7 0.020
00O plan-1     CB 0.020
00O plan-1    H37 0.020
00O plan-1    H26 0.020
00O plan-1    H25 0.020
00O plan-1    H34 0.020
00O plan-1    H23 0.020
00O plan-2     CB 0.020
00O plan-2     C1 0.020
00O plan-2     C6 0.020
00O plan-2     C5 0.020
00O plan-2     C4 0.020
00O plan-2     C3 0.020
00O plan-2     C2 0.020
00O plan-2     H6 0.020
00O plan-2     H5 0.020
00O plan-2     H4 0.020
00O plan-2     H3 0.020
00O plan-2    H2A 0.020
00O plan-3     CA 0.020
00O plan-3      C 0.020
00O plan-3      O 0.020
00O plan-3    OXT 0.020
