# 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 15:21:52 2012
#
#   Inital geometry file: a 135 line input string
#   Ligand name: S-hexadecanoyl-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)SC[C@H](N)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
P1L        P1L 'S-hexadecanoyl-L-cysteine' L-peptide 61 24 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_P1L
#
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
P1L         O      O   O     .         13.4583   -5.1593   -4.9029
P1L         N      N   NH2   .         14.0091   -3.3541   -7.1613
P1L         CA     C   CH1   .         13.0965   -3.0080   -6.0999
P1L         CB     C   CH2   .         11.6523   -2.8318   -6.5699
P1L         SG     S   S2    .         10.9561   -4.2933   -7.2928
P1L         C7     C   C     .         10.3860   -3.8287   -8.8621
P1L         O7     O   O     .         10.3589   -2.6875   -9.3258
P1L         C8     C   CH2   .          9.9570   -5.0535   -9.6145
P1L         C9     C   CH2   .          8.5817   -4.8974  -10.2308
P1L         C10    C   CH2   .          7.4752   -5.0497   -9.2087
P1L         C11    C   CH2   .          6.1141   -4.8858   -9.8511
P1L         C12    C   CH2   .          5.0057   -5.0286   -8.8297
P1L         C13    C   CH2   .          3.6447   -4.8473   -9.4676
P1L         C14    C   CH2   .          2.5368   -4.9766   -8.4438
P1L         C15    C   CH2   .          1.1766   -4.7779   -9.0782
P1L         C16    C   CH2   .          0.0685   -4.9060   -8.0546
P1L         C17    C   CH2   .         -1.2911   -4.6982   -8.6875
P1L         C18    C   CH2   .         -2.3997   -4.8327   -7.6652
P1L         C19    C   CH2   .         -3.7591   -4.6213   -8.2973
P1L         C20    C   CH2   .         -4.8686   -4.7691   -7.2778
P1L         C      C   C     .         13.1386   -3.9675   -4.9127
P1L         C21    C   CH2   .         -6.2285   -4.5556   -7.9081
P1L         C22    C   CH3   .         -7.3368   -4.7118   -6.8989
P1L         OXT    O   OH1   .         12.7729   -3.4145   -3.7252
P1L        H2      H   HNH2  .         14.9313   -3.5032   -6.7988
P1L        H4      H   HCH1  .         13.4356   -2.0067   -5.6814
P1L        HB2     H   HCH2  .         11.6098   -1.9928   -7.3130
P1L        HB3     H   HCH2  .         11.0225   -2.5552   -5.6872
P1L        H8C1    H   HCH2  .         10.7123   -5.2243  -10.4306
P1L        H8C2    H   HCH2  .          9.9773   -5.9499   -8.9367
P1L        H9C1    H   HCH2  .          8.5075   -3.8912  -10.7238
P1L        H9C2    H   HCH2  .          8.4584   -5.6750  -11.0302
P1L        H101    H   HCH2  .          7.5431   -6.0594   -8.7242
P1L        H102    H   HCH2  .          7.6033   -4.2838   -8.3988
P1L        H111    H   HCH2  .          5.9835   -5.6543  -10.6581
P1L        H112    H   HCH2  .          6.0480   -3.8779  -10.3398
P1L        H121    H   HCH2  .          5.0642   -6.0411   -8.3496
P1L        H122    H   HCH2  .          5.1441   -4.2687   -8.0159
P1L        H131    H   HCH2  .          3.5022   -5.6135  -10.2748
P1L        H132    H   HCH2  .          3.5897   -3.8387   -9.9560
P1L        H141    H   HCH2  .          2.5840   -5.9900   -7.9645
P1L        H142    H   HCH2  .          2.6865   -4.2189   -7.6300
P1L        H151    H   HCH2  .          1.0265   -5.5359   -9.8917
P1L        H152    H   HCH2  .          1.1300   -3.7649   -9.5582
P1L        H161    H   HCH2  .          0.2221   -4.1524   -7.2377
P1L        H162    H   HCH2  .          0.1108   -5.9216   -7.5794
P1L        H171    H   HCH2  .         -1.3351   -3.6807   -9.1583
P1L        H172    H   HCH2  .         -1.4429   -5.4486   -9.5077
P1L        H181    H   HCH2  .         -2.3575   -5.8512   -7.1963
P1L        H182    H   HCH2  .         -2.2466   -4.0842   -6.8435
P1L        H191    H   HCH2  .         -3.8050   -3.5991   -8.7575
P1L        H192    H   HCH2  .         -3.9082   -5.3632   -9.1257
P1L        H201    H   HCH2  .         -4.8242   -5.7920   -6.8188
P1L        H202    H   HCH2  .         -4.7189   -4.0284   -6.4485
P1L        H211    H   HCH2  .         -6.3727   -5.2911   -8.7431
P1L        H212    H   HCH2  .         -6.2730   -3.5301   -8.3611
P1L        H221    H   HCH3  .         -7.3247   -5.7368   -6.4553
P1L        H222    H   HCH3  .         -8.3298   -4.5491   -7.3839
P1L        H223    H   HCH3  .         -7.2232   -3.9712   -6.0706
P1L        HXT     H   HOH1  .         12.8252   -4.0840   -3.0225
P1L        H       H   HNH2  .         13.7036   -4.1770   -7.6466
#
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
P1L   O       C     double        1.234 0.020
P1L   N       CA    single        1.442 0.020
P1L   N      H      single        1.003 0.020
P1L   N      H2     single        1.002 0.020
P1L   CA      CB    single        1.529 0.020
P1L   CA      C     single        1.527 0.020
P1L   CA     H4     single        1.137 0.020
P1L   CB      SG    single        1.773 0.020
P1L   CB     HB2    single        1.122 0.020
P1L   CB     HB3    single        1.119 0.020
P1L   SG      C7    single        1.733 0.020
P1L   C7      O7    double        1.232 0.020
P1L   C7      C8    single        1.500 0.020
P1L   C8      C9    single        1.515 0.020
P1L   C8     H8C1   single        1.125 0.020
P1L   C8     H8C2   single        1.124 0.020
P1L   C9      C10   single        1.514 0.020
P1L   C9     H9C1   single        1.123 0.020
P1L   C9     H9C2   single        1.122 0.020
P1L   C10     C11   single        1.514 0.020
P1L   C10    H101   single        1.122 0.020
P1L   C10    H102   single        1.122 0.020
P1L   C11     C12   single        1.514 0.020
P1L   C11    H111   single        1.122 0.020
P1L   C11    H112   single        1.122 0.020
P1L   C12     C13   single        1.514 0.020
P1L   C12    H121   single        1.122 0.020
P1L   C12    H122   single        1.122 0.020
P1L   C13     C14   single        1.514 0.020
P1L   C13    H131   single        1.122 0.020
P1L   C13    H132   single        1.122 0.020
P1L   C14     C15   single        1.514 0.020
P1L   C14    H141   single        1.122 0.020
P1L   C14    H142   single        1.122 0.020
P1L   C15     C16   single        1.514 0.020
P1L   C15    H151   single        1.122 0.020
P1L   C15    H152   single        1.122 0.020
P1L   C16     C17   single        1.514 0.020
P1L   C16    H161   single        1.122 0.020
P1L   C16    H162   single        1.122 0.020
P1L   C17     C18   single        1.514 0.020
P1L   C17    H171   single        1.122 0.020
P1L   C17    H172   single        1.122 0.020
P1L   C18     C19   single        1.514 0.020
P1L   C18    H181   single        1.122 0.020
P1L   C18    H182   single        1.122 0.020
P1L   C19     C20   single        1.514 0.020
P1L   C19    H191   single        1.122 0.020
P1L   C19    H192   single        1.122 0.020
P1L   C20     C21   single        1.514 0.020
P1L   C20    H201   single        1.122 0.020
P1L   C20    H202   single        1.122 0.020
P1L   C       OXT   single        1.360 0.020
P1L   C21     C22   single        1.507 0.020
P1L   C21    H211   single        1.122 0.020
P1L   C21    H212   single        1.122 0.020
P1L   C22    H221   single        1.117 0.020
P1L   C22    H222   single        1.117 0.020
P1L   C22    H223   single        1.117 0.020
P1L   OXT    HXT    single        0.972 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
P1L  H2       N      H            109.47 3.000
P1L  H2       N       CA          110.60 3.000
P1L  H        N       CA          111.12 3.000
P1L  H4       CA      C           105.01 3.000
P1L  H4       CA      CB          107.06 3.000
P1L   C       CA      CB          109.72 3.000
P1L  H4       CA      N           107.07 3.000
P1L   C       CA      N           113.83 3.000
P1L   CB      CA      N           113.53 3.000
P1L  HB3      CB     HB2          108.45 3.000
P1L  HB3      CB      SG          107.72 3.000
P1L  HB2      CB      SG          109.37 3.000
P1L  HB3      CB      CA          108.52 3.000
P1L  HB2      CB      CA          109.00 3.000
P1L   SG      CB      CA          113.65 3.000
P1L   C7      SG      CB          106.10 3.000
P1L   C8      C7      O7          124.14 3.000
P1L   C8      C7      SG          109.23 3.000
P1L   O7      C7      SG          126.61 3.000
P1L  H8C2     C8     H8C1         107.72 3.000
P1L  H8C2     C8      C9          110.11 3.000
P1L  H8C1     C8      C9          109.27 3.000
P1L  H8C2     C8      C7          110.09 3.000
P1L  H8C1     C8      C7          107.21 3.000
P1L   C9      C8      C7          112.30 3.000
P1L  H9C2     C9     H9C1         107.51 3.000
P1L  H9C2     C9      C10         109.33 3.000
P1L  H9C1     C9      C10         109.77 3.000
P1L  H9C2     C9      C8          108.55 3.000
P1L  H9C1     C9      C8          109.32 3.000
P1L   C10     C9      C8          112.24 3.000
P1L  H102     C10    H101         107.20 3.000
P1L  H102     C10     C11         109.58 3.000
P1L  H101     C10     C11         109.58 3.000
P1L  H102     C10     C9          109.59 3.000
P1L  H101     C10     C9          109.74 3.000
P1L   C11     C10     C9          111.08 3.000
P1L  H112     C11    H111         107.16 3.000
P1L  H112     C11     C12         109.60 3.000
P1L  H111     C11     C12         109.60 3.000
P1L  H112     C11     C10         109.57 3.000
P1L  H111     C11     C10         109.61 3.000
P1L   C12     C11     C10         111.20 3.000
P1L  H122     C12    H121         107.13 3.000
P1L  H122     C12     C13         109.59 3.000
P1L  H121     C12     C13         109.59 3.000
P1L  H122     C12     C11         109.58 3.000
P1L  H121     C12     C11         109.61 3.000
P1L   C13     C12     C11         111.26 3.000
P1L  H132     C13    H131         107.12 3.000
P1L  H132     C13     C14         109.59 3.000
P1L  H131     C13     C14         109.58 3.000
P1L  H132     C13     C12         109.59 3.000
P1L  H131     C13     C12         109.60 3.000
P1L   C14     C13     C12         111.26 3.000
P1L  H142     C14    H141         107.12 3.000
P1L  H142     C14     C15         109.58 3.000
P1L  H141     C14     C15         109.59 3.000
P1L  H142     C14     C13         109.58 3.000
P1L  H141     C14     C13         109.59 3.000
P1L   C15     C14     C13         111.28 3.000
P1L  H152     C15    H151         107.12 3.000
P1L  H152     C15     C16         109.59 3.000
P1L  H151     C15     C16         109.58 3.000
P1L  H152     C15     C14         109.58 3.000
P1L  H151     C15     C14         109.59 3.000
P1L   C16     C15     C14         111.30 3.000
P1L  H162     C16    H161         107.12 3.000
P1L  H162     C16     C17         109.58 3.000
P1L  H161     C16     C17         109.58 3.000
P1L  H162     C16     C15         109.59 3.000
P1L  H161     C16     C15         109.58 3.000
P1L   C17     C16     C15         111.29 3.000
P1L  H172     C17    H171         107.12 3.000
P1L  H172     C17     C18         109.58 3.000
P1L  H171     C17     C18         109.58 3.000
P1L  H172     C17     C16         109.59 3.000
P1L  H171     C17     C16         109.58 3.000
P1L   C18     C17     C16         111.29 3.000
P1L  H182     C18    H181         107.12 3.000
P1L  H182     C18     C19         109.58 3.000
P1L  H181     C18     C19         109.57 3.000
P1L  H182     C18     C17         109.59 3.000
P1L  H181     C18     C17         109.59 3.000
P1L   C19     C18     C17         111.29 3.000
P1L  H192     C19    H191         107.11 3.000
P1L  H192     C19     C20         109.59 3.000
P1L  H191     C19     C20         109.59 3.000
P1L  H192     C19     C18         109.58 3.000
P1L  H191     C19     C18         109.58 3.000
P1L   C20     C19     C18         111.30 3.000
P1L  H202     C20    H201         107.11 3.000
P1L  H202     C20     C21         109.54 3.000
P1L  H201     C20     C21         109.54 3.000
P1L  H202     C20     C19         109.60 3.000
P1L  H201     C20     C19         109.60 3.000
P1L   C21     C20     C19         111.35 3.000
P1L   OXT     C       CA          114.58 3.000
P1L   OXT     C       O           117.09 3.000
P1L   CA      C       O           128.33 3.000
P1L  H212     C21    H211         107.07 3.000
P1L  H212     C21     C22         109.63 3.000
P1L  H211     C21     C22         109.63 3.000
P1L  H212     C21     C20         109.43 3.000
P1L  H211     C21     C20         109.44 3.000
P1L   C22     C21     C20         111.54 3.000
P1L  H223     C22    H222         108.41 3.000
P1L  H223     C22    H221         108.23 3.000
P1L  H222     C22    H221         108.41 3.000
P1L  H223     C22     C21         110.68 3.000
P1L  H222     C22     C21         110.36 3.000
P1L  H221     C22     C21         110.68 3.000
P1L  HXT      OXT     C           109.68 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
P1L CONST_01       HXT     OXT     C       O            -0.00   0.0 0
P1L Var_01         O7      C7      SG      CB           -6.12  30.0 3
P1L Var_02         C9      C8      C7      SG          130.69  30.0 3
P1L Var_03         C10     C9      C8      C7          -77.11  30.0 3
P1L Var_04         C11     C10     C9      C8          179.86  30.0 3
P1L Var_05         C12     C11     C10     C9         -179.63  30.0 3
P1L Var_06         C13     C12     C11     C10         179.27  30.0 3
P1L Var_07         C14     C13     C12     C11        -179.45  30.0 3
P1L Var_08         C15     C14     C13     C12         179.28  30.0 3
P1L Var_09         C16     C15     C14     C13        -179.95  30.0 3
P1L Var_10         C17     C16     C15     C14         179.62  30.0 3
P1L Var_11         C18     C17     C16     C15         179.73  30.0 3
P1L Var_12         C19     C18     C17     C16         179.85  30.0 3
P1L Var_13         C20     C19     C18     C17         179.45  30.0 3
P1L Var_14         C21     C20     C19     C18         179.90  30.0 3
P1L Var_15         C22     C21     C20     C19         179.58  30.0 3
P1L Var_16        HB2      CB      SG      C7           -3.25  30.0 1
P1L Var_17        H221     C22     C21     C20         -60.07  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
P1L chir_01   CA      N       CB      C     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
P1L plan-1      O 0.020
P1L plan-1     CA 0.020
P1L plan-1      C 0.020
P1L plan-1    OXT 0.020
P1L plan-1    HXT 0.020
