# contributed by Robert Keenan, University of Chicago

# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.5-2 (Mon Oct  2 05:42:00 2009)
#   - file written: Mon May 17 18:03:10 2010
#
#   Input file: cro.pdb
#
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
CRG        CRG 'Unknown                  ' ligand 60 33 .
#
data_comp_CRG
#
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
CRG         N      N   NH2   .          3.0534    6.8171   39.8476
CRG         CA     C   CH1   .          1.7248    6.9127   40.4102
CRG         C      C   CR5   .          1.4744    8.2098   41.2163
CRG         O      O   OC    .          0.8390    8.9682   40.3029
CRG         CB     C   CH2   .          0.6332    6.5720   39.4453
CRG         CG     C   CR6   .          0.5226    5.1038   38.9522
CRG         CD1    C   CR16  .         -0.2736    4.1168   39.7156
CRG         CD2    C   CR16  .          1.0349    4.7598   37.6496
CRG         CE1    C   CR16  .         -0.5333    2.7231   39.1294
CRG         CE2    C   CR16  .          0.8507    3.3115   37.0980
CRG         CZ     C   CR16  .          0.0662    2.3441   37.8474
CRG         N1     N   NR15  .          2.7326    8.7222   41.7465
CRG         CA1    C   CR15  .          2.5141    9.0315   43.1481
CRG         CB1    C   CR15  .          1.0662    8.6632   43.4574
CRG         CG1    C   CH3   .          0.1597    9.7615   43.9953
CRG         OG1    O   O     .          0.6033    7.9371   42.3067
CRG         C1     C   CR5   .          2.9318   10.4805   43.3327
CRG         N2     N   N     .          2.7031   11.5286   42.4205
CRG         N3     N   N     .          3.8939   11.0181   44.4234
CRG         C2     C   CR5   .          3.9990   12.3731   44.2616
CRG         O2     O   OC    .          4.6624   13.2306   45.1000
CRG         CA2    C   CR5   .          3.3378   12.7455   42.9631
CRG         CA3    C   CH2   .          4.4045   10.2581   45.5853
CRG         C3     C   C1    .          5.9040   10.1625   45.7667
CRG         O3     O   O     .          6.4069   10.3629   46.8814
CRG         CB2    C   CH2   .          3.0818   14.1677   42.4806
CRG         CG2    C   CR6   .          4.4019   14.8390   42.1117
CRG         CD3    C   CR16  .          5.0355   14.5593   40.8242
CRG         CD4    C   CR16  .          4.9203   16.0202   42.9929
CRG         CE3    C   CR16  .          6.2091   15.3336   40.4010
CRG         CE4    C   CR16  .          6.0540   16.8068   42.5520
CRG         CZ1    C   CR6   .          6.7631   16.4453   41.3063
CRG         OH     O   OH1   .          7.8856   17.1408   40.9348
CRG        H       H   HNH2  .          3.0167    6.9617   38.9448
#CRG        H2      H   HNH2  .          3.3897    5.9992   40.0089
CRG        HA      H   HCH1  .          1.6893    6.2055   41.0722
CRG        HB2     H   HCH2  .          0.7491    7.1425   38.6533
CRG        HB3     H   HCH2  .         -0.2055    6.8105   39.8624
CRG        HD11    H   HCR6  .         -0.6617    4.3557   40.5569
CRG        HD21    H   HCR6  .          1.5444    5.4071   37.1395
CRG        HE11    H   HCR6  .         -1.0196    2.0610   39.6490
CRG        HE21    H   HCR6  .          1.2201    3.0689   36.2278
CRG        HZ1     H   HCR6  .         -0.1185    1.4623   37.4662
CRG        H11     H   HNR5  .          3.5564    8.7477   41.3471
#CRG        HA11    H   HCR5  .          3.0935    8.4777   43.6854
CRG        HB11    H   HCR5  .          1.1101    8.0096   44.1619
CRG        HG11    H   HCH3  .          0.4912   10.0640   44.8578
CRG        HG12    H   HCH3  .         -0.7498    9.4129   44.1038
CRG        HG13    H   HCH3  .          0.1504   10.5101   43.3732
#CRG        H21     H   H     .          5.0722   12.9175   45.8201
CRG        HA31    H   HCH2  .          4.0339   10.6660   46.3925
CRG        HA32    H   HCH2  .          4.0549    9.3473   45.5198
#CRG        H31     H   H     .          6.4778   10.0009   44.9992
CRG        HB21    H   HCH2  .          2.6452   14.6772   43.1951
#CRG        HB22    H   HCH2  .          2.4996   14.1459   41.6971
CRG        HD31    H   HCR6  .          4.7067   13.8350   40.2645
CRG        HD41    H   HCR6  .          4.4062   16.3138   43.7517
CRG        HE31    H   HCR6  .          6.7245   15.0454   39.6190
CRG        HE41    H   HCR6  .          6.4196   17.4962   43.1355
#CRG        HH1     H   HOH1  .          7.6472   17.8620   40.4602
#
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
CRG   N       CA    single        1.470 0.02
CRG   CA      C     single        1.530 0.02
CRG   CA      CB    single        1.530 0.02
CRG   C       O     double        1.230 0.02
CRG   C       N1    single        1.330 0.02
#CRG   C       OG1   single        1.430 0.02
CRG   CB      CG    single        1.530 0.02
CRG   CG      CD1   aromatic      1.390 0.02
CRG   CG      CD2   aromatic      1.390 0.02
CRG   CD1     CE1   aromatic      1.390 0.02
CRG   CD2     CE2   aromatic      1.390 0.02
CRG   CE1     CZ    aromatic      1.390 0.02
CRG   CE2     CZ    aromatic      1.390 0.02
CRG   N1      CA1   single        1.470 0.02
CRG   CA1     CB1   single        1.530 0.02
CRG   CA1     C1    aromatic      1.390 0.02
CRG   CB1     CG1   single        1.530 0.02
CRG   CB1     OG1   single        1.430 0.02
CRG   C1      N2    aromatic      1.330 0.02
CRG   C1      N3    aromatic      1.330 0.02
CRG   N2      CA2   aromatic      1.330 0.02
CRG   N3      C2    aromatic      1.330 0.02
CRG   N3      CA3   single        1.470 0.02
CRG   C2      O2    aromatic      1.230 0.02
CRG   C2      CA2   aromatic      1.390 0.02
CRG   CA2     CB2   aromatic      1.390 0.02
CRG   CA3     C3    single        1.530 0.02
CRG   C3      O3    double        1.230 0.02
CRG   CB2     CG2   aromatic      1.390 0.02
CRG   CG2     CD3   aromatic      1.390 0.02
CRG   CG2     CD4   aromatic      1.390 0.02
CRG   CD3     CE3   aromatic      1.390 0.02
CRG   CD4     CE4   aromatic      1.390 0.02
CRG   CE3     CZ1   aromatic      1.390 0.02
CRG   CE4     CZ1   aromatic      1.390 0.02
CRG   CZ1     OH    single        1.270 0.02
CRG  H        N     single        0.915 0.02
#CRG  H2       N     single        0.899 0.02
CRG  HA       CA    single        0.969 0.02
CRG  HB2      CB    single        0.983 0.02
CRG  HB3      CB    single        0.967 0.02
CRG  HD11     CD1   single        0.957 0.02
CRG  HD21     CD2   single        0.969 0.02
CRG  HE11     CE1   single        0.972 0.02
CRG  HE21     CE2   single        0.976 0.02
CRG  HZ1      CZ    single        0.978 0.02
CRG  H11      N1    single        0.916 0.02
#CRG  HA11     CA1   single        0.965 0.02
CRG  HB11     CB1   single        0.962 0.02
CRG  HG11     CG1   single        0.972 0.02
CRG  HG12     CG1   single        0.980 0.02
CRG  HG13     CG1   single        0.973 0.02
#CRG  H21      O2    single        0.886 0.02
CRG  HA31     CA3   single        0.977 0.02
CRG  HA32     CA3   single        0.978 0.02
#CRG  H31      C3    single        0.972 0.02
CRG  HB21     CB2   single        0.980 0.02
#CRG  HB22     CB2   single        0.976 0.02
CRG  HD31     CD3   single        0.973 0.02
CRG  HD41     CD4   single        0.962 0.02
CRG  HE31     CE3   single        0.980 0.02
CRG  HE41     CE4   single        0.974 0.02
#CRG  HH1      OH    single        0.896 0.02
#
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
CRG   C       CA      N           109.50 3.0
CRG   CB      CA      N           109.50 3.0
CRG   O       C       CA          120.00 3.0
CRG   N1      C       CA          120.00 3.0
#CRG   OG1     C       CA          109.50 3.0
CRG   CG      CB      CA          109.50 3.0
CRG   CB      CA      C           109.50 3.0
CRG   CA1     N1      C           120.00 3.0
#CRG   CB1     OG1     C           109.50 3.0
CRG   N1      C       O           120.00 3.0
#CRG   OG1     C       O           109.50 3.0
CRG   CD1     CG      CB          120.00 3.0
CRG   CD2     CG      CB          120.00 3.0
CRG   CE1     CD1     CG          120.00 3.0
CRG   CE2     CD2     CG          120.00 3.0
CRG   CD2     CG      CD1         120.00 3.0
CRG   CZ      CE1     CD1         120.00 3.0
CRG   CZ      CE2     CD2         120.00 3.0
CRG   CE2     CZ      CE1         120.00 3.0
#CRG   OG1     C       N1          109.50 3.0
CRG   CB1     CA1     N1          109.50 3.0
CRG   C1      CA1     N1          109.50 3.0
CRG   CG1     CB1     CA1         109.50 3.0
CRG   OG1     CB1     CA1         109.50 3.0
CRG   N2      C1      CA1         120.00 3.0
CRG   N3      C1      CA1         120.00 3.0
CRG   C1      CA1     CB1         109.50 3.0
CRG   OG1     CB1     CG1         109.50 3.0
CRG   CA2     N2      C1          120.00 3.0
CRG   C2      N3      C1          120.00 3.0
CRG   CA3     N3      C1          120.00 3.0
CRG   N3      C1      N2          120.00 3.0
CRG   C2      CA2     N2          120.00 3.0
CRG   CB2     CA2     N2          120.00 3.0
CRG   O2      C2      N3          120.00 3.0
CRG   CA2     C2      N3          120.00 3.0
CRG   C3      CA3     N3          109.50 3.0
CRG   CA3     N3      C2          120.00 3.0
CRG   CB2     CA2     C2          120.00 3.0
CRG   CA2     C2      O2          120.00 3.0
CRG   CG2     CB2     CA2         120.00 3.0
CRG   O3      C3      CA3         120.00 3.0
CRG   CD3     CG2     CB2         120.00 3.0
CRG   CD4     CG2     CB2         120.00 3.0
CRG   CE3     CD3     CG2         120.00 3.0
CRG   CE4     CD4     CG2         120.00 3.0
CRG   CD4     CG2     CD3         120.00 3.0
CRG   CZ1     CE3     CD3         120.00 3.0
CRG   CZ1     CE4     CD4         120.00 3.0
CRG   CE4     CZ1     CE3         120.00 3.0
CRG   OH      CZ1     CE3         120.00 3.0
CRG   OH      CZ1     CE4         120.00 3.0
CRG  HA       CA      N           104.54 3.0
CRG  H        N       CA          109.67 3.0
#CRG  H2       N       CA          109.52 3.0
CRG  HB2      CB      CA          107.54 3.0
CRG  HB3      CB      CA          107.36 3.0
CRG  HA       CA      C           104.47 3.0
CRG  H11      N1      C           128.85 3.0
CRG  HA       CA      CB          104.34 3.0
CRG  HB2      CB      CG          107.55 3.0
CRG  HB3      CB      CG          107.98 3.0
CRG  HD11     CD1     CG          120.34 3.0
CRG  HD21     CD2     CG          120.21 3.0
CRG  HE11     CE1     CD1         119.95 3.0
CRG  HE21     CE2     CD2         120.07 3.0
CRG  HD11     CD1     CE1         119.61 3.0
CRG  HZ1      CZ      CE1         119.79 3.0
CRG  HD21     CD2     CE2         119.73 3.0
CRG  HZ1      CZ      CE2         120.06 3.0
CRG  HE11     CE1     CZ          119.75 3.0
CRG  HE21     CE2     CZ          119.91 3.0
#CRG  HA11     CA1     N1          108.96 3.0
CRG  H11      N1      CA1         123.40 3.0
CRG  HB11     CB1     CA1         105.61 3.0
#CRG  HA11     CA1     CB1         108.57 3.0
CRG  HG11     CG1     CB1         109.57 3.0
CRG  HG12     CG1     CB1         109.58 3.0
CRG  HG13     CG1     CB1         109.56 3.0
CRG  HB11     CB1     CG1         104.98 3.0
CRG  HB11     CB1     OG1         104.94 3.0
#CRG  HA11     CA1     C1          108.34 3.0
CRG  HA31     CA3     N3          107.66 3.0
CRG  HA32     CA3     N3          107.61 3.0
#CRG  H21      O2      C2          120.01 3.0
CRG  HB21     CB2     CA2         109.22 3.0
#CRG  HB22     CB2     CA2         109.49 3.0
#CRG  H31      C3      CA3         120.06 3.0
CRG  HA31     CA3     C3          107.64 3.0
CRG  HA32     CA3     C3          107.67 3.0
#CRG  H31      C3      O3          119.84 3.0
CRG  HB21     CB2     CG2         109.44 3.0
#CRG  HB22     CB2     CG2         109.36 3.0
CRG  HD31     CD3     CG2         120.18 3.0
CRG  HD41     CD4     CG2         119.87 3.0
CRG  HE31     CE3     CD3         119.68 3.0
CRG  HE41     CE4     CD4         119.71 3.0
CRG  HD31     CD3     CE3         119.81 3.0
CRG  HD41     CD4     CE4         119.50 3.0
CRG  HE31     CE3     CZ1         119.56 3.0
CRG  HE41     CE4     CZ1         119.84 3.0
#CRG  HH1      OH      CZ1         109.52 3.0
#CRG  H2       N      H            109.63 3.0
CRG  HB3      CB     HB2          107.86 3.0
CRG  HG12     CG1    HG11         109.20 3.0
CRG  HG13     CG1    HG11         109.33 3.0
CRG  HG13     CG1    HG12         109.60 3.0
CRG  HA32     CA3    HA31         107.96 3.0
#CRG  HB22     CB2    HB21         109.33 3.0
#
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
#CRG chir_01   C       O       N1      OG1   both
CRG chir_02   CA      N       C       CB    positive
CRG chir_03   CA1     N1      CB1     C1    negative
CRG chir_04   CB1     CA1     CG1     OG1   negative
#
#
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
CRG plan-1     CB 0.030
CRG plan-1     CG 0.030
CRG plan-1    CD1 0.030
CRG plan-1    CD2 0.030
CRG plan-1    CE1 0.030
CRG plan-1    CE2 0.030
CRG plan-1     CZ 0.030
CRG plan-1   HD11 0.030
CRG plan-1   HD21 0.030
CRG plan-1   HE11 0.030
CRG plan-1   HE21 0.030
CRG plan-1    HZ1 0.030
CRG plan-2    CA1 0.100
CRG plan-2     C1 0.050
CRG plan-2     N2 0.050
CRG plan-2     N3 0.050
CRG plan-2     C2 0.050
CRG plan-2     O2 0.050
CRG plan-2    CA2 0.050
CRG plan-2    CA3 0.100
CRG plan-2    CB2 0.100
#CRG plan-2     N1 0.100
#CRG plan-2      C 0.100
#CRG plan-2    CB1 0.100
#CRG plan-2    H21 0.030
CRG plan-4     CA 0.030
CRG plan-4      C 0.030
CRG plan-4      O 0.030
CRG plan-4     N1 0.030
CRG plan-4    CA1 0.030
CRG plan-3    CB2 0.030
CRG plan-3    CG2 0.030
CRG plan-3    CD3 0.030
CRG plan-3    CD4 0.030
CRG plan-3    CE3 0.030
CRG plan-3    CE4 0.030
CRG plan-3    CZ1 0.030
CRG plan-3     OH 0.030
CRG plan-3   HD31 0.030
CRG plan-3   HD41 0.030
CRG plan-3   HE31 0.030
CRG plan-3   HE41 0.030

