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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
GCG GCG 'BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINY' non-polymer 95 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GCG
#
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
GCG OD7 O O 0.000 0.000 0.000 0.000
GCG CD7 C C 0.000 -0.207 0.035 -1.195
GCG CG7 C CH2 0.000 0.903 -0.289 -2.161
GCG HG71 H H 0.000 1.087 0.573 -2.804
GCG HG72 H H 0.000 0.611 -1.144 -2.774
GCG CB7 C CH2 0.000 2.175 -0.628 -1.383
GCG HB71 H H 0.000 1.988 -1.490 -0.739
GCG HB72 H H 0.000 2.464 0.227 -0.769
GCG CA7 C CH1 0.000 3.302 -0.957 -2.364
GCG HA7 H H 0.000 3.489 -0.090 -3.012
GCG N7 N NH2 0.000 2.911 -2.109 -3.188
GCG HN72 H H 0.000 2.850 -2.020 -4.196
GCG HN71 H H 0.000 2.700 -3.000 -2.754
GCG C7 C C 0.000 4.555 -1.291 -1.597
GCG O27 O OC -0.500 4.786 -2.473 -1.259
GCG O17 O OC -0.500 5.365 -0.385 -1.298
GCG N6 N NH1 0.000 -1.429 0.364 -1.657
GCG H6 H H 0.000 -1.602 0.393 -2.652
GCG CA6 C CH1 0.000 -2.507 0.680 -0.717
GCG HA6 H H 0.000 -2.357 0.118 0.215
GCG CB6 C CH2 0.000 -2.498 2.180 -0.416
GCG HB61 H H 0.000 -3.303 2.415 0.283
GCG HB62 H H 0.000 -2.648 2.738 -1.343
GCG SG6 S SH1 0.000 -0.904 2.639 0.317
GCG HG6 H H 0.000 -1.184 3.932 0.460
GCG C6 C C 0.000 -3.832 0.299 -1.326
GCG O6 O O 0.000 -3.871 -0.189 -2.435
GCG N5 N NH1 0.000 -4.973 0.500 -0.637
GCG H5 H H 0.000 -4.941 0.906 0.287
GCG CA5 C CH2 0.000 -6.261 0.128 -1.229
GCG HA51 H H 0.000 -6.267 -0.942 -1.445
GCG HA52 H H 0.000 -6.410 0.687 -2.155
GCG C5 C C 0.000 -7.370 0.453 -0.262
GCG O5 O O 0.000 -7.111 0.947 0.815
GCG N11 N NH1 0.000 -8.650 0.196 -0.595
GCG H10S H H 0.000 -8.866 -0.215 -1.492
GCG C9S C CH2 0.000 -9.729 0.511 0.345
GCG H9S1 H H 0.000 -9.721 1.582 0.561
GCG H9S2 H H 0.000 -9.578 -0.046 1.272
GCG C8S C CH2 0.000 -11.074 0.124 -0.272
GCG H8S1 H H 0.000 -11.079 -0.946 -0.488
GCG H8S2 H H 0.000 -11.221 0.682 -1.199
GCG C7S C CH2 0.000 -12.201 0.454 0.708
GCG H7S1 H H 0.000 -12.193 1.525 0.923
GCG H7S2 H H 0.000 -12.050 -0.103 1.635
GCG N6S N NH1 0.000 -13.491 0.082 0.116
GCG HNS6 H H 0.000 -13.641 -0.329 -0.795
GCG C5S C CH2 0.000 -14.523 0.424 1.103
GCG H5S1 H H 0.000 -14.485 1.495 1.313
GCG H5S2 H H 0.000 -14.342 -0.133 2.025
GCG C4S C CH2 0.000 -15.901 0.060 0.548
GCG H4S1 H H 0.000 -15.936 -1.011 0.337
GCG H4S2 H H 0.000 -16.079 0.617 -0.374
GCG C3S C CH2 0.000 -16.977 0.415 1.575
GCG H3S1 H H 0.000 -16.939 1.486 1.785
GCG H3S2 H H 0.000 -16.796 -0.142 2.497
GCG C2S C CH2 0.000 -18.355 0.051 1.020
GCG H2S1 H H 0.000 -18.390 -1.019 0.810
GCG H2S2 H H 0.000 -18.533 0.609 0.098
GCG N1S N NH1 0.000 -19.384 0.391 2.005
GCG HNS1 H H 0.000 -19.121 0.800 2.890
GCG C3 C C 0.000 -20.683 0.157 1.730
GCG O3 O O 0.000 -21.000 -0.333 0.668
GCG CA3 C CH2 0.000 -21.742 0.508 2.744
GCG HA31 H H 0.000 -21.704 1.578 2.954
GCG HA32 H H 0.000 -21.561 -0.050 3.665
GCG N3 N NH1 0.000 -23.062 0.160 2.212
GCG H3 H H 0.000 -23.143 -0.249 1.292
GCG C2 C C 0.000 -24.167 0.384 2.948
GCG O2 O O 0.000 -24.069 0.876 4.053
GCG CA2 C CH1 0.000 -25.525 0.027 2.401
GCG HA2 H H 0.000 -25.562 -1.051 2.190
GCG CB2 C CH2 0.000 -25.776 0.809 1.110
GCG HB21 H H 0.000 -25.007 0.555 0.377
GCG HB22 H H 0.000 -25.737 1.879 1.321
GCG SG2 S SH1 0.000 -27.410 0.378 0.451
GCG HG2 H H 0.000 -27.344 1.173 -0.613
GCG N2 N NH1 0.000 -26.554 0.366 3.386
GCG H2 H H 0.000 -26.408 1.136 4.023
GCG CD1 C C 0.000 -27.695 -0.347 3.441
GCG OD1 O O 0.000 -27.870 -1.271 2.677
GCG CG1 C CH2 0.000 -28.754 0.001 4.454
GCG HG11 H H 0.000 -29.091 1.027 4.290
GCG HG12 H H 0.000 -28.337 -0.087 5.460
GCG CB1 C CH2 0.000 -29.939 -0.956 4.307
GCG HB11 H H 0.000 -29.600 -1.981 4.471
GCG HB12 H H 0.000 -30.353 -0.868 3.300
GCG CA1 C CH1 0.000 -31.013 -0.601 5.335
GCG HA1 H H 0.000 -31.353 0.431 5.168
GCG N1 N NH2 0.000 -30.455 -0.719 6.689
GCG HN12 H H 0.000 -30.431 0.086 7.304
GCG HN11 H H 0.000 -30.090 -1.606 7.016
GCG C1 C C 0.000 -32.180 -1.543 5.189
GCG O11 O OC -0.500 -33.122 -1.259 4.417
GCG O21 O OC -0.500 -32.205 -2.611 5.841
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
GCG OD7 n/a CD7 START
GCG CD7 OD7 N6 .
GCG CG7 CD7 CB7 .
GCG HG71 CG7 . .
GCG HG72 CG7 . .
GCG CB7 CG7 CA7 .
GCG HB71 CB7 . .
GCG HB72 CB7 . .
GCG CA7 CB7 C7 .
GCG HA7 CA7 . .
GCG N7 CA7 HN71 .
GCG HN72 N7 . .
GCG HN71 N7 . .
GCG C7 CA7 O17 .
GCG O27 C7 . .
GCG O17 C7 . .
GCG N6 CD7 CA6 .
GCG H6 N6 . .
GCG CA6 N6 C6 .
GCG HA6 CA6 . .
GCG CB6 CA6 SG6 .
GCG HB61 CB6 . .
GCG HB62 CB6 . .
GCG SG6 CB6 HG6 .
GCG HG6 SG6 . .
GCG C6 CA6 N5 .
GCG O6 C6 . .
GCG N5 C6 CA5 .
GCG H5 N5 . .
GCG CA5 N5 C5 .
GCG HA51 CA5 . .
GCG HA52 CA5 . .
GCG C5 CA5 N11 .
GCG O5 C5 . .
GCG N11 C5 C9S .
GCG H10S N11 . .
GCG C9S N11 C8S .
GCG H9S1 C9S . .
GCG H9S2 C9S . .
GCG C8S C9S C7S .
GCG H8S1 C8S . .
GCG H8S2 C8S . .
GCG C7S C8S N6S .
GCG H7S1 C7S . .
GCG H7S2 C7S . .
GCG N6S C7S C5S .
GCG HNS6 N6S . .
GCG C5S N6S C4S .
GCG H5S1 C5S . .
GCG H5S2 C5S . .
GCG C4S C5S C3S .
GCG H4S1 C4S . .
GCG H4S2 C4S . .
GCG C3S C4S C2S .
GCG H3S1 C3S . .
GCG H3S2 C3S . .
GCG C2S C3S N1S .
GCG H2S1 C2S . .
GCG H2S2 C2S . .
GCG N1S C2S C3 .
GCG HNS1 N1S . .
GCG C3 N1S CA3 .
GCG O3 C3 . .
GCG CA3 C3 N3 .
GCG HA31 CA3 . .
GCG HA32 CA3 . .
GCG N3 CA3 C2 .
GCG H3 N3 . .
GCG C2 N3 CA2 .
GCG O2 C2 . .
GCG CA2 C2 N2 .
GCG HA2 CA2 . .
GCG CB2 CA2 SG2 .
GCG HB21 CB2 . .
GCG HB22 CB2 . .
GCG SG2 CB2 HG2 .
GCG HG2 SG2 . .
GCG N2 CA2 CD1 .
GCG H2 N2 . .
GCG CD1 N2 CG1 .
GCG OD1 CD1 . .
GCG CG1 CD1 CB1 .
GCG HG11 CG1 . .
GCG HG12 CG1 . .
GCG CB1 CG1 CA1 .
GCG HB11 CB1 . .
GCG HB12 CB1 . .
GCG CA1 CB1 C1 .
GCG HA1 CA1 . .
GCG N1 CA1 HN11 .
GCG HN12 N1 . .
GCG HN11 N1 . .
GCG C1 CA1 O21 .
GCG O11 C1 . .
GCG O21 C1 . END
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
GCG C1 CA1 single 1.500 0.020
GCG O11 C1 deloc 1.250 0.020
GCG O21 C1 deloc 1.250 0.020
GCG CA1 CB1 single 1.524 0.020
GCG N1 CA1 single 1.450 0.020
GCG HA1 CA1 single 1.099 0.020
GCG CB1 CG1 single 1.524 0.020
GCG HB11 CB1 single 1.092 0.020
GCG HB12 CB1 single 1.092 0.020
GCG HN11 N1 single 1.010 0.020
GCG HN12 N1 single 1.010 0.020
GCG CG1 CD1 single 1.510 0.020
GCG HG11 CG1 single 1.092 0.020
GCG HG12 CG1 single 1.092 0.020
GCG OD1 CD1 double 1.220 0.020
GCG CD1 N2 single 1.330 0.020
GCG N2 CA2 single 1.450 0.020
GCG H2 N2 single 1.010 0.020
GCG CA2 C2 single 1.500 0.020
GCG CB2 CA2 single 1.524 0.020
GCG HA2 CA2 single 1.099 0.020
GCG O2 C2 double 1.220 0.020
GCG C2 N3 single 1.330 0.020
GCG SG2 CB2 single 1.810 0.020
GCG HB21 CB2 single 1.092 0.020
GCG HB22 CB2 single 1.092 0.020
GCG HG2 SG2 single 1.330 0.020
GCG N3 CA3 single 1.450 0.020
GCG H3 N3 single 1.010 0.020
GCG CA3 C3 single 1.510 0.020
GCG HA31 CA3 single 1.092 0.020
GCG HA32 CA3 single 1.092 0.020
GCG O3 C3 double 1.220 0.020
GCG C3 N1S single 1.330 0.020
GCG N1S C2S single 1.450 0.020
GCG HNS1 N1S single 1.010 0.020
GCG C2S C3S single 1.524 0.020
GCG H2S1 C2S single 1.092 0.020
GCG H2S2 C2S single 1.092 0.020
GCG C3S C4S single 1.524 0.020
GCG H3S1 C3S single 1.092 0.020
GCG H3S2 C3S single 1.092 0.020
GCG C4S C5S single 1.524 0.020
GCG H4S1 C4S single 1.092 0.020
GCG H4S2 C4S single 1.092 0.020
GCG C5S N6S single 1.450 0.020
GCG H5S1 C5S single 1.092 0.020
GCG H5S2 C5S single 1.092 0.020
GCG N6S C7S single 1.450 0.020
GCG C7S C8S single 1.524 0.020
GCG H7S1 C7S single 1.092 0.020
GCG H7S2 C7S single 1.092 0.020
GCG HNS6 N6S single 1.010 0.020
GCG C8S C9S single 1.524 0.020
GCG H8S1 C8S single 1.092 0.020
GCG H8S2 C8S single 1.092 0.020
GCG C9S N11 single 1.450 0.020
GCG H9S1 C9S single 1.092 0.020
GCG H9S2 C9S single 1.092 0.020
GCG N11 C5 single 1.330 0.020
GCG H10S N11 single 1.010 0.020
GCG C5 CA5 single 1.510 0.020
GCG O5 C5 double 1.220 0.020
GCG CA5 N5 single 1.450 0.020
GCG N5 C6 single 1.330 0.020
GCG H5 N5 single 1.010 0.020
GCG HA51 CA5 single 1.092 0.020
GCG HA52 CA5 single 1.092 0.020
GCG C6 CA6 single 1.500 0.020
GCG O6 C6 double 1.220 0.020
GCG CA6 N6 single 1.450 0.020
GCG N6 CD7 single 1.330 0.020
GCG H6 N6 single 1.010 0.020
GCG CB6 CA6 single 1.524 0.020
GCG HA6 CA6 single 1.099 0.020
GCG SG6 CB6 single 1.810 0.020
GCG HB61 CB6 single 1.092 0.020
GCG HB62 CB6 single 1.092 0.020
GCG HG6 SG6 single 1.330 0.020
GCG CG7 CD7 single 1.510 0.020
GCG CD7 OD7 double 1.220 0.020
GCG C7 CA7 single 1.500 0.020
GCG O17 C7 deloc 1.250 0.020
GCG O27 C7 deloc 1.250 0.020
GCG CA7 CB7 single 1.524 0.020
GCG N7 CA7 single 1.450 0.020
GCG HA7 CA7 single 1.099 0.020
GCG CB7 CG7 single 1.524 0.020
GCG HB71 CB7 single 1.092 0.020
GCG HB72 CB7 single 1.092 0.020
GCG HN71 N7 single 1.010 0.020
GCG HN72 N7 single 1.010 0.020
GCG HG71 CG7 single 1.092 0.020
GCG HG72 CG7 single 1.092 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
GCG OD7 CD7 CG7 120.500 3.000
GCG OD7 CD7 N6 123.000 3.000
GCG CG7 CD7 N6 116.500 3.000
GCG CD7 CG7 HG71 109.470 3.000
GCG CD7 CG7 HG72 109.470 3.000
GCG CD7 CG7 CB7 109.470 3.000
GCG HG71 CG7 HG72 107.900 3.000
GCG HG71 CG7 CB7 109.470 3.000
GCG HG72 CG7 CB7 109.470 3.000
GCG CG7 CB7 HB71 109.470 3.000
GCG CG7 CB7 HB72 109.470 3.000
GCG CG7 CB7 CA7 111.000 3.000
GCG HB71 CB7 HB72 107.900 3.000
GCG HB71 CB7 CA7 109.470 3.000
GCG HB72 CB7 CA7 109.470 3.000
GCG CB7 CA7 HA7 108.340 3.000
GCG CB7 CA7 N7 109.470 3.000
GCG CB7 CA7 C7 109.470 3.000
GCG HA7 CA7 N7 109.470 3.000
GCG HA7 CA7 C7 108.810 3.000
GCG N7 CA7 C7 109.470 3.000
GCG CA7 N7 HN72 120.000 3.000
GCG CA7 N7 HN71 120.000 3.000
GCG HN72 N7 HN71 120.000 3.000
GCG CA7 C7 O27 118.500 3.000
GCG CA7 C7 O17 118.500 3.000
GCG O27 C7 O17 123.000 3.000
GCG CD7 N6 H6 120.000 3.000
GCG CD7 N6 CA6 121.500 3.000
GCG H6 N6 CA6 118.500 3.000
GCG N6 CA6 HA6 108.550 3.000
GCG N6 CA6 CB6 110.000 3.000
GCG N6 CA6 C6 111.600 3.000
GCG HA6 CA6 CB6 108.340 3.000
GCG HA6 CA6 C6 108.810 3.000
GCG CB6 CA6 C6 109.470 3.000
GCG CA6 CB6 HB61 109.470 3.000
GCG CA6 CB6 HB62 109.470 3.000
GCG CA6 CB6 SG6 112.500 3.000
GCG HB61 CB6 HB62 107.900 3.000
GCG HB61 CB6 SG6 109.470 3.000
GCG HB62 CB6 SG6 109.470 3.000
GCG CB6 SG6 HG6 96.000 3.000
GCG CA6 C6 O6 120.500 3.000
GCG CA6 C6 N5 116.500 3.000
GCG O6 C6 N5 123.000 3.000
GCG C6 N5 H5 120.000 3.000
GCG C6 N5 CA5 121.500 3.000
GCG H5 N5 CA5 118.500 3.000
GCG N5 CA5 HA51 109.470 3.000
GCG N5 CA5 HA52 109.470 3.000
GCG N5 CA5 C5 111.600 3.000
GCG HA51 CA5 HA52 107.900 3.000
GCG HA51 CA5 C5 109.470 3.000
GCG HA52 CA5 C5 109.470 3.000
GCG CA5 C5 O5 120.500 3.000
GCG CA5 C5 N11 116.500 3.000
GCG O5 C5 N11 123.000 3.000
GCG C5 N11 H10S 120.000 3.000
GCG C5 N11 C9S 121.500 3.000
GCG H10S N11 C9S 118.500 3.000
GCG N11 C9S H9S1 109.470 3.000
GCG N11 C9S H9S2 109.470 3.000
GCG N11 C9S C8S 112.000 3.000
GCG H9S1 C9S H9S2 107.900 3.000
GCG H9S1 C9S C8S 109.470 3.000
GCG H9S2 C9S C8S 109.470 3.000
GCG C9S C8S H8S1 109.470 3.000
GCG C9S C8S H8S2 109.470 3.000
GCG C9S C8S C7S 111.000 3.000
GCG H8S1 C8S H8S2 107.900 3.000
GCG H8S1 C8S C7S 109.470 3.000
GCG H8S2 C8S C7S 109.470 3.000
GCG C8S C7S H7S1 109.470 3.000
GCG C8S C7S H7S2 109.470 3.000
GCG C8S C7S N6S 112.000 3.000
GCG H7S1 C7S H7S2 107.900 3.000
GCG H7S1 C7S N6S 109.470 3.000
GCG H7S2 C7S N6S 109.470 3.000
GCG C7S N6S HNS6 118.500 3.000
GCG C7S N6S C5S 120.000 3.000
GCG HNS6 N6S C5S 118.500 3.000
GCG N6S C5S H5S1 109.470 3.000
GCG N6S C5S H5S2 109.470 3.000
GCG N6S C5S C4S 112.000 3.000
GCG H5S1 C5S H5S2 107.900 3.000
GCG H5S1 C5S C4S 109.470 3.000
GCG H5S2 C5S C4S 109.470 3.000
GCG C5S C4S H4S1 109.470 3.000
GCG C5S C4S H4S2 109.470 3.000
GCG C5S C4S C3S 111.000 3.000
GCG H4S1 C4S H4S2 107.900 3.000
GCG H4S1 C4S C3S 109.470 3.000
GCG H4S2 C4S C3S 109.470 3.000
GCG C4S C3S H3S1 109.470 3.000
GCG C4S C3S H3S2 109.470 3.000
GCG C4S C3S C2S 111.000 3.000
GCG H3S1 C3S H3S2 107.900 3.000
GCG H3S1 C3S C2S 109.470 3.000
GCG H3S2 C3S C2S 109.470 3.000
GCG C3S C2S H2S1 109.470 3.000
GCG C3S C2S H2S2 109.470 3.000
GCG C3S C2S N1S 112.000 3.000
GCG H2S1 C2S H2S2 107.900 3.000
GCG H2S1 C2S N1S 109.470 3.000
GCG H2S2 C2S N1S 109.470 3.000
GCG C2S N1S HNS1 118.500 3.000
GCG C2S N1S C3 121.500 3.000
GCG HNS1 N1S C3 120.000 3.000
GCG N1S C3 O3 123.000 3.000
GCG N1S C3 CA3 116.500 3.000
GCG O3 C3 CA3 120.500 3.000
GCG C3 CA3 HA31 109.470 3.000
GCG C3 CA3 HA32 109.470 3.000
GCG C3 CA3 N3 111.600 3.000
GCG HA31 CA3 HA32 107.900 3.000
GCG HA31 CA3 N3 109.470 3.000
GCG HA32 CA3 N3 109.470 3.000
GCG CA3 N3 H3 118.500 3.000
GCG CA3 N3 C2 121.500 3.000
GCG H3 N3 C2 120.000 3.000
GCG N3 C2 O2 123.000 3.000
GCG N3 C2 CA2 116.500 3.000
GCG O2 C2 CA2 120.500 3.000
GCG C2 CA2 HA2 108.810 3.000
GCG C2 CA2 CB2 109.470 3.000
GCG C2 CA2 N2 111.600 3.000
GCG HA2 CA2 CB2 108.340 3.000
GCG HA2 CA2 N2 108.550 3.000
GCG CB2 CA2 N2 110.000 3.000
GCG CA2 CB2 HB21 109.470 3.000
GCG CA2 CB2 HB22 109.470 3.000
GCG CA2 CB2 SG2 112.500 3.000
GCG HB21 CB2 HB22 107.900 3.000
GCG HB21 CB2 SG2 109.470 3.000
GCG HB22 CB2 SG2 109.470 3.000
GCG CB2 SG2 HG2 96.000 3.000
GCG CA2 N2 H2 118.500 3.000
GCG CA2 N2 CD1 121.500 3.000
GCG H2 N2 CD1 120.000 3.000
GCG N2 CD1 OD1 123.000 3.000
GCG N2 CD1 CG1 116.500 3.000
GCG OD1 CD1 CG1 120.500 3.000
GCG CD1 CG1 HG11 109.470 3.000
GCG CD1 CG1 HG12 109.470 3.000
GCG CD1 CG1 CB1 109.470 3.000
GCG HG11 CG1 HG12 107.900 3.000
GCG HG11 CG1 CB1 109.470 3.000
GCG HG12 CG1 CB1 109.470 3.000
GCG CG1 CB1 HB11 109.470 3.000
GCG CG1 CB1 HB12 109.470 3.000
GCG CG1 CB1 CA1 111.000 3.000
GCG HB11 CB1 HB12 107.900 3.000
GCG HB11 CB1 CA1 109.470 3.000
GCG HB12 CB1 CA1 109.470 3.000
GCG CB1 CA1 HA1 108.340 3.000
GCG CB1 CA1 N1 109.470 3.000
GCG CB1 CA1 C1 109.470 3.000
GCG HA1 CA1 N1 109.470 3.000
GCG HA1 CA1 C1 108.810 3.000
GCG N1 CA1 C1 109.470 3.000
GCG CA1 N1 HN12 120.000 3.000
GCG CA1 N1 HN11 120.000 3.000
GCG HN12 N1 HN11 120.000 3.000
GCG CA1 C1 O11 118.500 3.000
GCG CA1 C1 O21 118.500 3.000
GCG O11 C1 O21 123.000 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
GCG var_1 OD7 CD7 CG7 CB7 0.087 20.000 3
GCG var_2 CD7 CG7 CB7 CA7 -179.995 20.000 3
GCG var_3 CG7 CB7 CA7 C7 179.976 20.000 3
GCG var_4 CB7 CA7 N7 HN71 -60.015 20.000 1
GCG var_5 CB7 CA7 C7 O17 -90.080 20.000 3
GCG CONST_1 OD7 CD7 N6 CA6 0.000 0.000 0
GCG var_6 CD7 N6 CA6 C6 -150.079 20.000 3
GCG var_7 N6 CA6 CB6 SG6 -60.040 20.000 3
GCG var_8 CA6 CB6 SG6 HG6 -179.994 20.000 1
GCG var_9 N6 CA6 C6 N5 179.998 20.000 3
GCG CONST_2 CA6 C6 N5 CA5 180.000 0.000 0
GCG var_10 C6 N5 CA5 C5 179.970 20.000 3
GCG var_11 N5 CA5 C5 N11 179.978 20.000 3
GCG CONST_3 CA5 C5 N11 C9S 180.000 0.000 0
GCG var_12 C5 N11 C9S C8S -179.985 20.000 3
GCG var_13 N11 C9S C8S C7S -179.969 20.000 3
GCG var_14 C9S C8S C7S N6S -179.977 20.000 3
GCG var_15 C8S C7S N6S C5S 179.993 20.000 3
GCG var_16 C7S N6S C5S C4S 179.990 20.000 3
GCG var_17 N6S C5S C4S C3S 179.994 20.000 3
GCG var_18 C5S C4S C3S C2S -179.984 20.000 3
GCG var_19 C4S C3S C2S N1S 179.981 20.000 3
GCG var_20 C3S C2S N1S C3 179.971 20.000 3
GCG CONST_4 C2S N1S C3 CA3 180.000 0.000 0
GCG var_21 N1S C3 CA3 N3 179.995 20.000 3
GCG var_22 C3 CA3 N3 C2 179.968 20.000 3
GCG CONST_5 CA3 N3 C2 CA2 180.000 0.000 0
GCG var_23 N3 C2 CA2 N2 -179.980 20.000 3
GCG var_24 C2 CA2 CB2 SG2 179.975 20.000 3
GCG var_25 CA2 CB2 SG2 HG2 179.976 20.000 1
GCG var_26 C2 CA2 N2 CD1 -150.032 20.000 3
GCG CONST_6 CA2 N2 CD1 CG1 180.000 0.000 0
GCG var_27 N2 CD1 CG1 CB1 -179.962 20.000 3
GCG var_28 CD1 CG1 CB1 CA1 -179.952 20.000 3
GCG var_29 CG1 CB1 CA1 C1 -179.994 20.000 3
GCG var_30 CB1 CA1 N1 HN11 -59.949 20.000 1
GCG var_31 CB1 CA1 C1 O21 89.981 20.000 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
GCG chir_01 CA1 C1 CB1 N1 positiv
GCG chir_02 CA2 N2 C2 CB2 positiv
GCG chir_03 CA6 C6 N6 CB6 negativ
GCG chir_04 CA7 C7 CB7 N7 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
GCG plan-1 C1 0.020
GCG plan-1 CA1 0.020
GCG plan-1 O11 0.020
GCG plan-1 O21 0.020
GCG plan-2 N1 0.020
GCG plan-2 CA1 0.020
GCG plan-2 HN11 0.020
GCG plan-2 HN12 0.020
GCG plan-3 CD1 0.020
GCG plan-3 CG1 0.020
GCG plan-3 OD1 0.020
GCG plan-3 N2 0.020
GCG plan-3 H2 0.020
GCG plan-4 N2 0.020
GCG plan-4 CD1 0.020
GCG plan-4 CA2 0.020
GCG plan-4 H2 0.020
GCG plan-5 C2 0.020
GCG plan-5 CA2 0.020
GCG plan-5 O2 0.020
GCG plan-5 N3 0.020
GCG plan-5 H3 0.020
GCG plan-6 N3 0.020
GCG plan-6 C2 0.020
GCG plan-6 CA3 0.020
GCG plan-6 H3 0.020
GCG plan-7 C3 0.020
GCG plan-7 CA3 0.020
GCG plan-7 O3 0.020
GCG plan-7 N1S 0.020
GCG plan-7 HNS1 0.020
GCG plan-8 N1S 0.020
GCG plan-8 C3 0.020
GCG plan-8 C2S 0.020
GCG plan-8 HNS1 0.020
GCG plan-9 N6S 0.020
GCG plan-9 C5S 0.020
GCG plan-9 C7S 0.020
GCG plan-9 HNS6 0.020
GCG plan-10 N11 0.020
GCG plan-10 C9S 0.020
GCG plan-10 C5 0.020
GCG plan-10 H10S 0.020
GCG plan-11 C5 0.020
GCG plan-11 N11 0.020
GCG plan-11 CA5 0.020
GCG plan-11 O5 0.020
GCG plan-11 H10S 0.020
GCG plan-12 N5 0.020
GCG plan-12 CA5 0.020
GCG plan-12 C6 0.020
GCG plan-12 H5 0.020
GCG plan-13 C6 0.020
GCG plan-13 N5 0.020
GCG plan-13 CA6 0.020
GCG plan-13 O6 0.020
GCG plan-13 H5 0.020
GCG plan-14 N6 0.020
GCG plan-14 CA6 0.020
GCG plan-14 CD7 0.020
GCG plan-14 H6 0.020
GCG plan-15 CD7 0.020
GCG plan-15 N6 0.020
GCG plan-15 CG7 0.020
GCG plan-15 OD7 0.020
GCG plan-15 H6 0.020
GCG plan-16 C7 0.020
GCG plan-16 CA7 0.020
GCG plan-16 O17 0.020
GCG plan-16 O27 0.020
GCG plan-17 N7 0.020
GCG plan-17 CA7 0.020
GCG plan-17 HN71 0.020
GCG plan-17 HN72 0.020
# ------------------------------------------------------
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