# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 14:51:20 2012
#
#   Inital geometry file: a 96 line input string
#   Ligand name: (4R)-4-(4-phenylbutoxy)-L-proline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@H](CN1)OCCCCc2ccccc2
#
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
0LF        0LF '(4R)-4-(4-phenylbutoxy)-L-proline' L-peptide 40 19 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_0LF
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
0LF         N      N   NH1   .          4.2893    1.4372    0.5389
0LF         CA     C   CH1   .          4.6817    0.0281    0.6510
0LF         C      C   C     .          6.0250   -0.1855   -0.0276
0LF         O      O   O     .          6.3213   -0.1312   -1.2222
0LF         CD     C   CH2   .          3.0709    1.5218   -0.2539
0LF         CG     C   CH1   .          2.5005    0.0985   -0.4735
0LF         CB     C   CH2   .          3.6018   -0.8602   -0.0036
0LF         O26    O   O2    .          1.3665   -0.1308    0.3585
0LF         C27    C   CH2   .          0.1256    0.0208   -0.3299
0LF         C28    C   CH2   .         -0.9683   -0.1940    0.7004
0LF         C29    C   CH2   .         -2.3308   -0.0557    0.0575
0LF         C30    C   CH2   .         -3.4331   -0.2696    1.0777
0LF         C31    C   CR6   .         -4.7826   -0.1431    0.4635
0LF         C32    C   CR16  .         -5.5503   -1.2810    0.1929
0LF         C33    C   CR16  .         -6.8139   -1.1563   -0.3826
0LF         C34    C   CR16  .         -7.3208    0.1049   -0.6924
0LF         C35    C   CR16  .         -6.5602    1.2434   -0.4250
0LF         C36    C   CR16  .         -5.2973    1.1207    0.1501
0LF        H02     H   HCH1  .          4.8198   -0.2660    1.7323
0LF        H33     H   HCH2  .          2.3040    2.1801    0.2356
0LF        H32     H   HCH2  .          3.3474    1.9709   -1.2465
0LF        H34     H   HCH1  .          2.2364   -0.0668   -1.5504
0LF        H36     H   HCH2  .          4.0177   -1.4247   -0.8744
0LF        H35     H   HCH2  .          3.1960   -1.5897    0.7401
0LF        H44     H   HCH2  .          0.0628    1.0486   -0.7756
0LF        H43     H   HCH2  .          0.0576   -0.7396   -1.1535
0LF        H46     H   HCH2  .         -0.8544   -1.2126    1.1546
0LF        H45     H   HCH2  .         -0.8510    0.5527    1.5282
0LF        H48     H   HCH2  .         -2.4358    0.9645   -0.3975
0LF        H47     H   HCH2  .         -2.4368   -0.8030   -0.7726
0LF        H49     H   HCH2  .         -3.3153   -1.2846    1.5436
0LF        H50     H   HCH2  .         -3.3278    0.4873    1.9020
0LF        H51     H   HCR6  .         -5.1550   -2.2785    0.4353
0LF        H52     H   HCR6  .         -7.4111   -2.0559   -0.5922
0LF        H53     H   HCR6  .         -8.3180    0.2023   -1.1465
0LF        H54     H   HCR6  .         -6.9576    2.2399   -0.6682
0LF        H       H   HCR6  .         -4.6981    2.0188    0.3607
0LF         OXT    O   OH1   .          7.0255   -0.4786    0.8473
0LF        HXT     H   HOH1  .          7.8572   -0.6045    0.3623
0LF        H2      H   HNH1  .          4.1588    1.8294    1.4517
#
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
0LF   O       C     double        1.232 0.020
0LF   C       CA    single        1.520 0.020
0LF   CA      CB    single        1.544 0.020
0LF   CA      N     single        1.467 0.020
0LF   CB      CG    single        1.534 0.020
0LF   C29     C30   single        1.517 0.020
0LF   C29     C28   single        1.513 0.020
0LF   C27     C28   single        1.518 0.020
0LF   C27     O26   single        1.427 0.020
0LF   CG      O26   single        1.425 0.020
0LF   CG      CD    single        1.549 0.020
0LF   C30     C31   single        1.488 0.020
0LF   N       CD    single        1.456 0.020
0LF   C36     C31   aromatic      1.400 0.020
0LF   C36     C35   aromatic      1.393 0.020
0LF   C31     C32   aromatic      1.399 0.020
0LF   C35     C34   aromatic      1.395 0.020
0LF   C32     C33   aromatic      1.394 0.020
0LF   C34     C33   aromatic      1.394 0.020
0LF   CA     H02    single        1.129 0.020
0LF   CD     H33    single        1.123 0.020
0LF   CD     H32    single        1.124 0.020
0LF   CG     H34    single        1.121 0.020
0LF   CB     H36    single        1.118 0.020
0LF   CB     H35    single        1.118 0.020
0LF   C27    H44    single        1.122 0.020
0LF   C27    H43    single        1.123 0.020
0LF   C28    H46    single        1.121 0.020
0LF   C28    H45    single        1.121 0.020
0LF   C29    H48    single        1.122 0.020
0LF   C29    H47    single        1.122 0.020
0LF   C30    H49    single        1.123 0.020
0LF   C30    H50    single        1.124 0.020
0LF   C32    H51    single        1.100 0.020
0LF   C33    H52    single        1.100 0.020
0LF   C34    H53    single        1.100 0.020
0LF   C35    H54    single        1.100 0.020
0LF   C36    H      single        1.100 0.020
0LF   C       OXT   single        1.361 0.020
0LF   OXT    HXT    single        0.971 0.020
0LF   N      H2     single        1.002 0.020
#
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
0LF  H2       N       CD          111.37 3.000
0LF  H2       N       CA          109.95 3.000
0LF   CD      N       CA          108.74 3.000
0LF  H02      CA      CB          109.98 3.000
0LF  H02      CA      C           106.43 3.000
0LF   CB      CA      C           110.36 3.000
0LF  H02      CA      N           110.86 3.000
0LF   CB      CA      N           109.46 3.000
0LF   C       CA      N           109.71 3.000
0LF   OXT     C       O           117.13 3.000
0LF   OXT     C       CA          113.14 3.000
0LF   O       C       CA          129.74 3.000
0LF  H32      CD     H33          108.58 3.000
0LF  H32      CD      CG          109.43 3.000
0LF  H33      CD      CG          110.42 3.000
0LF  H32      CD      N           107.35 3.000
0LF  H33      CD      N           111.60 3.000
0LF   CG      CD      N           109.39 3.000
0LF  H34      CG      O26         110.47 3.000
0LF  H34      CG      CB          111.79 3.000
0LF   O26     CG      CB          106.97 3.000
0LF  H34      CG      CD          111.00 3.000
0LF   O26     CG      CD          110.99 3.000
0LF   CB      CG      CD          105.45 3.000
0LF  H35      CB     H36          108.89 3.000
0LF  H35      CB      CG          110.55 3.000
0LF  H36      CB      CG          110.13 3.000
0LF  H35      CB      CA          110.32 3.000
0LF  H36      CB      CA          111.13 3.000
0LF   CG      CB      CA          105.81 3.000
0LF   C27     O26     CG          113.15 3.000
0LF  H43      C27    H44          108.99 3.000
0LF  H43      C27     C28         111.00 3.000
0LF  H44      C27     C28         111.03 3.000
0LF  H43      C27     O26         109.54 3.000
0LF  H44      C27     O26         109.73 3.000
0LF   C28     C27     O26         106.51 3.000
0LF  H45      C28    H46          107.19 3.000
0LF  H45      C28     C29         110.31 3.000
0LF  H46      C28     C29         110.29 3.000
0LF  H45      C28     C27         109.36 3.000
0LF  H46      C28     C27         109.29 3.000
0LF   C29     C28     C27         110.34 3.000
0LF  H47      C29    H48          107.26 3.000
0LF  H47      C29     C30         109.58 3.000
0LF  H48      C29     C30         109.45 3.000
0LF  H47      C29     C28         109.79 3.000
0LF  H48      C29     C28         109.86 3.000
0LF   C30     C29     C28         110.84 3.000
0LF  H50      C30    H49          107.13 3.000
0LF  H50      C30     C31         109.29 3.000
0LF  H49      C30     C31         110.07 3.000
0LF  H50      C30     C29         109.28 3.000
0LF  H49      C30     C29         109.28 3.000
0LF   C31     C30     C29         111.68 3.000
0LF   C36     C31     C32         119.28 3.000
0LF   C32     C31     C30         120.55 3.000
0LF   C36     C31     C30         120.17 3.000
0LF  H51      C32     C33         119.86 3.000
0LF  H51      C32     C31         119.85 3.000
0LF   C33     C32     C31         120.29 3.000
0LF  H52      C33     C34         120.01 3.000
0LF  H52      C33     C32         119.84 3.000
0LF   C34     C33     C32         120.15 3.000
0LF  H53      C34     C35         120.07 3.000
0LF  H53      C34     C33         120.10 3.000
0LF   C35     C34     C33         119.83 3.000
0LF  H54      C35     C36         119.90 3.000
0LF  H54      C35     C34         119.99 3.000
0LF   C36     C35     C34         120.10 3.000
0LF  H        C36     C35         120.06 3.000
0LF  H        C36     C31         119.59 3.000
0LF   C35     C36     C31         120.34 3.000
0LF  HXT      OXT     C           109.67 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
0LF CONST_01       C34     C35     C36     C31           0.00   0.0 0
0LF CONST_02       C34     C33     C32     C31           0.00   0.0 0
0LF CONST_03       C35     C36     C31     C32          -0.00   0.0 0
0LF CONST_04       C35     C34     C33     C32           0.00   0.0 0
0LF CONST_05       C36     C31     C32     C33          -0.00   0.0 0
0LF CONST_06       C36     C35     C34     C33          -0.00   0.0 0
0LF CONST_07       C35     C36     C31     C30         180.00   0.0 0
0LF CONST_08       C33     C32     C31     C30        -180.00   0.0 0
0LF CONST_09      H54      C35     C36     C31        -180.00   0.0 0
0LF CONST_10      H52      C33     C32     C31        -180.00   0.0 0
0LF CONST_11      H        C36     C31     C32        -180.00   0.0 0
0LF CONST_12      H53      C34     C33     C32        -180.00   0.0 0
0LF CONST_13      H51      C32     C33     C34        -180.00   0.0 0
0LF CONST_14       HXT     OXT     C       CA         -180.00   0.0 0
0LF Var_01         CG      CD      N       CA            9.95  30.0 1
0LF Var_02         C36     C31     C30     C29         -75.86  30.0 2
0LF Var_03         C28     C27     O26     CG         -177.57  30.0 1
0LF Var_04         C31     C30     C29     C28        -179.77  30.0 3
0LF Var_05         C29     C28     C27     O26        -179.84  30.0 3
0LF Var_06         C30     C29     C28     C27         179.95  30.0 1
#
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
0LF chir_01   CA      C       CB      N     positiv
0LF chir_02   CG      O26     CD      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
0LF plan-1    C30 0.020
0LF plan-1    C31 0.020
0LF plan-1    C32 0.020
0LF plan-1    C33 0.020
0LF plan-1    C34 0.020
0LF plan-1    C35 0.020
0LF plan-1    C36 0.020
0LF plan-1    H51 0.020
0LF plan-1    H52 0.020
0LF plan-1    H53 0.020
0LF plan-1    H54 0.020
0LF plan-1      H 0.020
0LF plan-2     CA 0.020
0LF plan-2      C 0.020
0LF plan-2      O 0.020
0LF plan-2    OXT 0.020
0LF plan-2    HXT 0.020
