# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX
#   - file written: Wed Oct  8 18:19:32 2014
#
#   Input file: /net/chevy/raid1/afonine/work/crom/final/fig_22_bad_lig_1SE6/autobuild/AutoBuild_run_1_/TEMP0/LIGANDS.pdb
#   Random seed: 3628800
#   Residue: SPK
#
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
SPK        SPK 'Unknown                  ' ligand 40 14 .
#
data_comp_SPK
#
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
SPK         N1     N   NH2    0    .      19.3006   58.2957   83.1618
SPK         C2     C   CH2    0    .      18.9218   59.6968   83.1401
SPK         C3     C   CH2    0    .      17.7825   59.9240   82.1489
SPK         C4     C   CH2    0    .      17.2790   61.3656   82.1658
SPK         N5     N   NH1    0    .      16.2347   61.5474   81.1741
SPK         C6     C   CH2    0    .      15.5351   62.7930   81.4310
SPK         C7     C   CH2    0    .      14.3364   62.9319   80.4952
SPK         C8     C   CH2    0    .      13.4771   64.1488   80.8313
SPK         C9     C   CH2    0    .      12.3743   64.3814   79.8010
SPK         N10    N   NH1    0    .      11.4581   65.4073   80.2648
SPK         C11    C   CH2    0    .      10.3531   65.5272   79.3312
SPK         C12    C   CH2    0    .       9.2594   66.4193   79.9142
SPK         C13    C   CH2    0    .       8.1035   66.6309   78.9389
SPK         N14    N   NH2    0    .       7.0414   67.3914   79.5719
SPK         H11    H   HNH2   0    .      19.1940   57.9350   84.0912
SPK         H12    H   HNH2   0    .      20.2570   58.2036   82.8751
SPK         H21    H   HCH2   0    .      19.7776   60.2949   82.8456
SPK         H22    H   HCH2   0    .      18.5993   59.9963   84.1316
SPK         H31    H   HCH2   0    .      18.1330   59.6860   81.1502
SPK         H32    H   HCH2   0    .      16.9608   59.2619   82.4004
SPK         H41    H   HCH2   0    .      18.1031   62.0357   81.9454
SPK         H42    H   HCH2   0    .      16.8832   61.5955   83.1493
SPK         H51    H   HNH1   0    .      16.6433   61.5765   80.2609
SPK         H61    H   HCH2   0    .      15.1902   62.8049   82.4594
SPK         H62    H   HCH2   0    .      16.2131   63.6245   81.2707
SPK         H71    H   HCH2   0    .      14.6955   63.0262   79.4759
SPK         H72    H   HCH2   0    .      13.7256   62.0386   80.5717
SPK         H81    H   HCH2   0    .      13.0225   63.9997   81.8049
SPK         H82    H   HCH2   0    .      14.1123   65.0273   80.8705
SPK         H91    H   HCH2   0    .      12.8202   64.6964   78.8636
SPK         H92    H   HCH2   0    .      11.8283   63.4571   79.6455
SPK        H101    H   HNH1   0    .      11.9401   66.2824   80.3254
SPK        H111    H   HCH2   0    .       9.9441   64.5426   79.1317
SPK        H112    H   HCH2   0    .      10.7127   65.9606   78.4040
SPK        H121    H   HCH2   0    .       8.8760   65.9594   80.8188
SPK        H122    H   HCH2   0    .       9.6887   67.3835   80.1646
SPK        H131    H   HCH2   0    .       7.7168   65.6666   78.6268
SPK        H132    H   HCH2   0    .       8.4624   67.1716   78.0697
SPK        H141    H   HNH2   0    .       6.1829   66.8764   79.5166
SPK        H142    H   HNH2   0    .       6.9345   68.2709   79.1023
#
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
SPK   N1      C2    single        1.452 0.020     1.452
SPK   C2      C3    single        1.527 0.020     1.527
SPK   C3      C4    single        1.527 0.020     1.527
SPK   C4      N5    single        1.452 0.020     1.452
SPK   N5      C6    single        1.452 0.020     1.452
SPK   C6      C7    single        1.527 0.020     1.527
SPK   C7      C8    single        1.527 0.020     1.527
SPK   C8      C9    single        1.527 0.020     1.527
SPK   C9      N10   single        1.452 0.020     1.452
SPK   N10     C11   single        1.452 0.020     1.452
SPK   C11     C12   single        1.527 0.020     1.527
SPK   C12     C13   single        1.527 0.020     1.527
SPK   C13     N14   single        1.452 0.020     1.452
SPK   H11     N1    single        0.890 0.020     1.040
SPK   H12     N1    single        0.890 0.020     1.040
SPK   H21     C2    single        0.970 0.020     1.090
SPK   H22     C2    single        0.970 0.020     1.090
SPK   H31     C3    single        0.970 0.020     1.090
SPK   H32     C3    single        0.970 0.020     1.090
SPK   H41     C4    single        0.970 0.020     1.090
SPK   H42     C4    single        0.970 0.020     1.090
SPK   H51     N5    single        0.890 0.020     1.040
SPK   H61     C6    single        0.970 0.020     1.090
SPK   H62     C6    single        0.970 0.020     1.090
SPK   H71     C7    single        0.970 0.020     1.090
SPK   H72     C7    single        0.970 0.020     1.090
SPK   H81     C8    single        0.970 0.020     1.090
SPK   H82     C8    single        0.970 0.020     1.090
SPK   H91     C9    single        0.970 0.020     1.090
SPK   H92     C9    single        0.970 0.020     1.090
SPK  H101     N10   single        0.890 0.020     1.040
SPK  H111     C11   single        0.970 0.020     1.090
SPK  H112     C11   single        0.970 0.020     1.090
SPK  H121     C12   single        0.970 0.020     1.090
SPK  H122     C12   single        0.970 0.020     1.090
SPK  H131     C13   single        0.970 0.020     1.090
SPK  H132     C13   single        0.970 0.020     1.090
SPK  H141     N14   single        0.890 0.020     1.040
SPK  H142     N14   single        0.890 0.020     1.040
#
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
SPK   H12     N1      H11         109.47 3.000
SPK   H12     N1      C2          109.47 3.000
SPK   H11     N1      C2          109.47 3.000
SPK   H22     C2      H21         109.30 3.000
SPK   H22     C2      C3          109.29 3.000
SPK   H21     C2      C3          109.29 3.000
SPK   H22     C2      N1          109.29 3.000
SPK   H21     C2      N1          109.29 3.000
SPK   C3      C2      N1          110.36 3.000
SPK   H32     C3      H31         108.92 3.000
SPK   H32     C3      C4          108.90 3.000
SPK   H31     C3      C4          108.90 3.000
SPK   H32     C3      C2          108.90 3.000
SPK   H31     C3      C2          108.90 3.000
SPK   C4      C3      C2          112.29 3.000
SPK   H42     C4      H41         109.30 3.000
SPK   H42     C4      N5          109.29 3.000
SPK   H41     C4      N5          109.29 3.000
SPK   H42     C4      C3          109.29 3.000
SPK   H41     C4      C3          109.29 3.000
SPK   N5      C4      C3          110.36 3.000
SPK   H51     N5      C6          109.47 3.000
SPK   H51     N5      C4          109.47 3.000
SPK   C6      N5      C4          109.47 3.000
SPK   H62     C6      H61         109.30 3.000
SPK   H62     C6      C7          109.29 3.000
SPK   H61     C6      C7          109.29 3.000
SPK   H62     C6      N5          109.29 3.000
SPK   H61     C6      N5          109.29 3.000
SPK   C7      C6      N5          110.36 3.000
SPK   H72     C7      H71         108.92 3.000
SPK   H72     C7      C8          108.90 3.000
SPK   H71     C7      C8          108.90 3.000
SPK   H72     C7      C6          108.90 3.000
SPK   H71     C7      C6          108.90 3.000
SPK   C8      C7      C6          112.29 3.000
SPK   H82     C8      H81         108.92 3.000
SPK   H82     C8      C9          108.90 3.000
SPK   H81     C8      C9          108.90 3.000
SPK   H82     C8      C7          108.90 3.000
SPK   H81     C8      C7          108.90 3.000
SPK   C9      C8      C7          112.29 3.000
SPK   H92     C9      H91         109.30 3.000
SPK   H92     C9      N10         109.29 3.000
SPK   H91     C9      N10         109.29 3.000
SPK   H92     C9      C8          109.29 3.000
SPK   H91     C9      C8          109.29 3.000
SPK   N10     C9      C8          110.36 3.000
SPK  H101     N10     C11         109.47 3.000
SPK  H101     N10     C9          109.47 3.000
SPK   C11     N10     C9          109.47 3.000
SPK  H112     C11    H111         109.30 3.000
SPK  H112     C11     C12         109.29 3.000
SPK  H111     C11     C12         109.29 3.000
SPK  H112     C11     N10         109.29 3.000
SPK  H111     C11     N10         109.29 3.000
SPK   C12     C11     N10         110.36 3.000
SPK  H122     C12    H121         108.92 3.000
SPK  H122     C12     C13         108.90 3.000
SPK  H121     C12     C13         108.90 3.000
SPK  H122     C12     C11         108.90 3.000
SPK  H121     C12     C11         108.90 3.000
SPK   C13     C12     C11         112.29 3.000
SPK  H132     C13    H131         109.30 3.000
SPK  H132     C13     N14         109.29 3.000
SPK  H131     C13     N14         109.29 3.000
SPK  H132     C13     C12         109.29 3.000
SPK  H131     C13     C12         109.29 3.000
SPK   N14     C13     C12         110.36 3.000
SPK  H142     N14    H141         109.47 3.000
SPK  H142     N14     C13         109.47 3.000
SPK  H141     N14     C13         109.47 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
SPK Var_01         C4      C3      C2      N1          175.77  30.0 3
SPK Var_02         N5      C4      C3      C2          177.79  30.0 3
SPK Var_03         C6      N5      C4      C3          165.30  30.0 3
SPK Var_04         C7      C6      N5      C4         -173.84  30.0 3
SPK Var_05         C8      C7      C6      N5          173.55  30.0 3
SPK Var_06         C9      C8      C7      C6          173.34  30.0 3
SPK Var_07         N10     C9      C8      C7          170.96  30.0 3
SPK Var_08         C11     N10     C9      C8         -174.85  30.0 3
SPK Var_09         C12     C11     N10     C9          170.18  30.0 3
SPK Var_10         C13     C12     C11     N10         177.22  30.0 3
SPK Var_11         N14     C13     C12     C11         175.36  30.0 3
SPK Var_12         H11     N1      C2      C3         -121.35  30.0 3
SPK Var_13        H141     N14     C13     C12        -124.15  30.0 3
