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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
G0B G0B '. ' non-polymer 124 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G0B
#
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
G0B O33 O OH1 0.000 0.000 0.000 0.000
G0B HO33 H H 0.000 0.826 -0.287 -0.411
G0B C24 C CH1 0.000 -0.803 -1.143 0.303
G0B H24 H H 0.000 -1.025 -1.691 -0.623
G0B C23 C CH1 0.000 -2.111 -0.690 0.954
G0B H23 H H 0.000 -1.888 -0.142 1.880
G0B C22 C CH1 0.000 -2.970 -1.913 1.280
G0B H22 H H 0.000 -3.910 -1.587 1.747
G0B C21 C CH1 0.000 -2.211 -2.827 2.243
G0B H21 H H 0.000 -1.989 -2.279 3.170
G0B N29 N NH1 0.000 -3.034 -3.999 2.555
G0B HN29 H H 0.000 -3.743 -4.305 1.905
G0B C30 C C 0.000 -2.841 -4.678 3.726
G0B N32 N NH2 0.000 -1.905 -4.274 4.584
G0B HN3A H H 0.000 -1.339 -3.466 4.370
G0B HN32 H H 0.000 -1.763 -4.776 5.449
G0B N31 N NH2 1.000 -3.589 -5.742 4.010
G0B HN3B H H 0.000 -3.446 -6.244 4.875
G0B HN31 H H 0.000 -4.299 -6.048 3.360
G0B C20 C CH2 0.000 -0.903 -3.281 1.592
G0B H20 H H 0.000 -1.125 -3.826 0.673
G0B H20A H H 0.000 -0.362 -3.934 2.280
G0B C19 C CH1 0.000 -0.044 -2.057 1.268
G0B H19 H H 0.000 0.179 -1.509 2.194
G0B N25 N NH1 0.000 1.209 -2.492 0.644
G0B HN25 H H 0.000 1.290 -2.517 -0.362
G0B C26 C C 0.000 2.268 -2.865 1.426
G0B N28 N NH2 0.000 2.160 -2.833 2.754
G0B HN2A H H 0.000 1.297 -2.534 3.183
G0B HN28 H H 0.000 2.943 -3.108 3.331
G0B N27 N NH2 1.000 3.407 -3.260 0.859
G0B HN2B H H 0.000 4.189 -3.535 1.436
G0B HN27 H H 0.000 3.488 -3.284 -0.147
G0B O18 O O2 0.000 -3.259 -2.625 0.075
G0B C1 C CH1 0.000 -4.644 -2.929 -0.103
G0B H1 H H 0.000 -5.025 -3.441 0.792
G0B O7 O O2 0.000 -5.374 -1.717 -0.305
G0B C5 C CH1 0.000 -6.782 -1.905 -0.470
G0B H5 H H 0.000 -7.192 -2.404 0.420
G0B C6 C CH2 0.000 -7.461 -0.546 -0.651
G0B H6 H H 0.000 -8.535 -0.690 -0.778
G0B H6A H H 0.000 -7.054 -0.052 -1.535
G0B N12 N NH1 0.000 -7.214 0.284 0.531
G0B HN12 H H 0.000 -6.665 -0.079 1.297
G0B C13 C C 0.000 -7.727 1.551 0.597
G0B N15 N NH2 0.000 -7.503 2.305 1.672
G0B HN1A H H 0.000 -6.955 1.941 2.438
G0B HN15 H H 0.000 -7.882 3.240 1.720
G0B N14 N NH2 1.000 -8.450 2.030 -0.413
G0B HN1D H H 0.000 -8.620 1.458 -1.228
G0B HN14 H H 0.000 -8.829 2.965 -0.365
G0B C4 C CH1 0.000 -7.039 -2.772 -1.705
G0B H4 H H 0.000 -6.667 -2.255 -2.601
G0B O17 O OH1 0.000 -8.442 -3.010 -1.838
G0B HO17 H H 0.000 -8.603 -3.561 -2.615
G0B C3 C CH1 0.000 -6.307 -4.108 -1.543
G0B H3 H H 0.000 -6.714 -4.647 -0.676
G0B O16 O OH1 0.000 -6.482 -4.897 -2.721
G0B HO16 H H 0.000 -7.423 -5.067 -2.858
G0B C2 C CH1 0.000 -4.815 -3.837 -1.323
G0B H2 H H 0.000 -4.397 -3.343 -2.211
G0B N8 N NH1 0.000 -4.117 -5.104 -1.093
G0B HN8 H H 0.000 -4.621 -5.901 -0.731
G0B C9 C C 0.000 -2.781 -5.207 -1.367
G0B N11 N NH2 1.000 -2.146 -6.359 -1.158
G0B HN1B H H 0.000 -2.650 -7.155 -0.796
G0B HN11 H H 0.000 -1.159 -6.435 -1.360
G0B N10 N NH2 0.000 -2.116 -4.156 -1.845
G0B HN1C H H 0.000 -1.129 -4.233 -2.047
G0B HN10 H H 0.000 -2.598 -3.283 -2.004
G0B O34 O O2 0.000 -2.820 0.165 0.054
G0B C35 C CH1 0.000 -2.497 1.550 0.191
G0B H35 H H 0.000 -1.412 1.700 0.105
G0B O40 O O2 0.000 -2.974 2.054 1.458
G0B C38 C CH1 0.000 -3.057 3.487 1.289
G0B H38 H H 0.000 -2.059 3.940 1.374
G0B C39 C CH2 0.000 -4.005 4.093 2.326
G0B H39 H H 0.000 -4.951 3.547 2.316
G0B H39A H H 0.000 -4.188 5.141 2.082
G0B O42 O OH1 0.000 -3.414 4.000 3.623
G0B HO42 H H 0.000 -4.013 4.384 4.278
G0B C37 C CH1 0.000 -3.618 3.687 -0.135
G0B H37 H H 0.000 -4.710 3.812 -0.106
G0B C36 C CH1 0.000 -3.241 2.384 -0.874
G0B H36 H H 0.000 -2.579 2.601 -1.725
G0B O41 O OH1 0.000 -4.416 1.698 -1.317
G0B HO41 H H 0.000 -4.164 0.858 -1.722
G0B O43 O O2 0.000 -3.003 4.814 -0.763
G0B C44 C CH1 0.000 -3.807 5.430 -1.770
G0B H44 H H 0.000 -4.177 4.663 -2.465
G0B C45 C CH1 0.000 -2.967 6.454 -2.539
G0B H45 H H 0.000 -2.564 7.199 -1.839
G0B N51 N NH1 0.000 -1.863 5.771 -3.218
G0B HN51 H H 0.000 -1.963 5.484 -4.181
G0B C52 C C 0.000 -0.697 5.522 -2.548
G0B N54 N NH2 1.000 0.306 4.902 -3.166
G0B HN5B H H 0.000 1.167 4.718 -2.671
G0B HN54 H H 0.000 0.206 4.614 -4.129
G0B N53 N NH2 0.000 -0.565 5.902 -1.278
G0B HN5D H H 0.000 -1.325 6.373 -0.809
G0B HN53 H H 0.000 0.297 5.718 -0.783
G0B C46 C CH1 0.000 -3.852 7.153 -3.576
G0B H46 H H 0.000 -4.216 6.417 -4.307
G0B O59 O OH1 0.000 -3.095 8.161 -4.249
G0B HO59 H H 0.000 -3.656 8.605 -4.898
G0B O50 O O2 0.000 -4.916 6.092 -1.156
G0B C48 C CH1 0.000 -5.804 6.724 -2.080
G0B H48 H H 0.000 -6.200 5.974 -2.779
G0B C47 C CH1 0.000 -5.043 7.798 -2.862
G0B H47 H H 0.000 -4.682 8.570 -2.169
G0B O60 O OH1 0.000 -5.914 8.393 -3.828
G0B HO60 H H 0.000 -5.432 9.069 -4.322
G0B C49 C CH2 0.000 -6.960 7.370 -1.316
G0B H49 H H 0.000 -7.636 7.855 -2.023
G0B H49A H H 0.000 -6.565 8.116 -0.623
G0B N55 N NH1 0.000 -7.687 6.342 -0.568
G0B HN55 H H 0.000 -7.389 5.378 -0.615
G0B C56 C C 0.000 -8.769 6.686 0.195
G0B N57 N NH2 1.000 -9.429 5.752 0.876
G0B HN5C H H 0.000 -10.228 6.007 1.438
G0B HN57 H H 0.000 -9.131 4.788 0.829
G0B N58 N NH2 0.000 -9.160 7.958 0.258
G0B HN5A H H 0.000 -9.959 8.213 0.821
G0B HN58 H H 0.000 -8.658 8.667 -0.257
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
G0B O33 n/a C24 START
G0B HO33 O33 . .
G0B C24 O33 C23 .
G0B H24 C24 . .
G0B C23 C24 O34 .
G0B H23 C23 . .
G0B C22 C23 O18 .
G0B H22 C22 . .
G0B C21 C22 C20 .
G0B H21 C21 . .
G0B N29 C21 C30 .
G0B HN29 N29 . .
G0B C30 N29 N31 .
G0B N32 C30 HN32 .
G0B HN3A N32 . .
G0B HN32 N32 . .
G0B N31 C30 HN31 .
G0B HN3B N31 . .
G0B HN31 N31 . .
G0B C20 C21 C19 .
G0B H20 C20 . .
G0B H20A C20 . .
G0B C19 C20 N25 .
G0B H19 C19 . .
G0B N25 C19 C26 .
G0B HN25 N25 . .
G0B C26 N25 N27 .
G0B N28 C26 HN28 .
G0B HN2A N28 . .
G0B HN28 N28 . .
G0B N27 C26 HN27 .
G0B HN2B N27 . .
G0B HN27 N27 . .
G0B O18 C22 C1 .
G0B C1 O18 O7 .
G0B H1 C1 . .
G0B O7 C1 C5 .
G0B C5 O7 C4 .
G0B H5 C5 . .
G0B C6 C5 N12 .
G0B H6 C6 . .
G0B H6A C6 . .
G0B N12 C6 C13 .
G0B HN12 N12 . .
G0B C13 N12 N14 .
G0B N15 C13 HN15 .
G0B HN1A N15 . .
G0B HN15 N15 . .
G0B N14 C13 HN14 .
G0B HN1D N14 . .
G0B HN14 N14 . .
G0B C4 C5 C3 .
G0B H4 C4 . .
G0B O17 C4 HO17 .
G0B HO17 O17 . .
G0B C3 C4 C2 .
G0B H3 C3 . .
G0B O16 C3 HO16 .
G0B HO16 O16 . .
G0B C2 C3 N8 .
G0B H2 C2 . .
G0B N8 C2 C9 .
G0B HN8 N8 . .
G0B C9 N8 N10 .
G0B N11 C9 HN11 .
G0B HN1B N11 . .
G0B HN11 N11 . .
G0B N10 C9 HN10 .
G0B HN1C N10 . .
G0B HN10 N10 . .
G0B O34 C23 C35 .
G0B C35 O34 O40 .
G0B H35 C35 . .
G0B O40 C35 C38 .
G0B C38 O40 C37 .
G0B H38 C38 . .
G0B C39 C38 O42 .
G0B H39 C39 . .
G0B H39A C39 . .
G0B O42 C39 HO42 .
G0B HO42 O42 . .
G0B C37 C38 O43 .
G0B H37 C37 . .
G0B C36 C37 O41 .
G0B H36 C36 . .
G0B O41 C36 HO41 .
G0B HO41 O41 . .
G0B O43 C37 C44 .
G0B C44 O43 O50 .
G0B H44 C44 . .
G0B C45 C44 C46 .
G0B H45 C45 . .
G0B N51 C45 C52 .
G0B HN51 N51 . .
G0B C52 N51 N53 .
G0B N54 C52 HN54 .
G0B HN5B N54 . .
G0B HN54 N54 . .
G0B N53 C52 HN53 .
G0B HN5D N53 . .
G0B HN53 N53 . .
G0B C46 C45 O59 .
G0B H46 C46 . .
G0B O59 C46 HO59 .
G0B HO59 O59 . .
G0B O50 C44 C48 .
G0B C48 O50 C49 .
G0B H48 C48 . .
G0B C47 C48 O60 .
G0B H47 C47 . .
G0B O60 C47 HO60 .
G0B HO60 O60 . .
G0B C49 C48 N55 .
G0B H49 C49 . .
G0B H49A C49 . .
G0B N55 C49 C56 .
G0B HN55 N55 . .
G0B C56 N55 N58 .
G0B N57 C56 HN57 .
G0B HN5C N57 . .
G0B HN57 N57 . .
G0B N58 C56 HN58 .
G0B HN5A N58 . .
G0B HN58 N58 . END
G0B C1 C2 . ADD
G0B C19 C24 . ADD
G0B C35 C36 . ADD
G0B C47 C46 . ADD
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
G0B C1 O18 single 1.426 0.020
G0B O7 C1 single 1.426 0.020
G0B C1 C2 single 1.524 0.020
G0B H1 C1 single 1.099 0.020
G0B O18 C22 single 1.426 0.020
G0B H2 C2 single 1.099 0.020
G0B N8 C2 single 1.450 0.020
G0B C2 C3 single 1.524 0.020
G0B C9 N8 single 1.330 0.020
G0B HN8 N8 single 1.010 0.020
G0B O16 C3 single 1.432 0.020
G0B C3 C4 single 1.524 0.020
G0B H3 C3 single 1.099 0.020
G0B HO16 O16 single 0.967 0.020
G0B H4 C4 single 1.099 0.020
G0B C4 C5 single 1.524 0.020
G0B O17 C4 single 1.432 0.020
G0B HO17 O17 single 0.967 0.020
G0B C5 O7 single 1.426 0.020
G0B C6 C5 single 1.524 0.020
G0B H5 C5 single 1.099 0.020
G0B H6 C6 single 1.092 0.020
G0B H6A C6 single 1.092 0.020
G0B N12 C6 single 1.450 0.020
G0B N25 C19 single 1.450 0.020
G0B C19 C20 single 1.524 0.020
G0B H19 C19 single 1.099 0.020
G0B C19 C24 single 1.524 0.020
G0B HN25 N25 single 1.010 0.020
G0B C26 N25 single 1.330 0.020
G0B H24 C24 single 1.099 0.020
G0B C24 O33 single 1.432 0.020
G0B C23 C24 single 1.524 0.020
G0B C22 C23 single 1.524 0.020
G0B H23 C23 single 1.099 0.020
G0B O34 C23 single 1.426 0.020
G0B C35 O34 single 1.426 0.020
G0B C21 C22 single 1.524 0.020
G0B H22 C22 single 1.099 0.020
G0B C20 C21 single 1.524 0.020
G0B N29 C21 single 1.450 0.020
G0B H21 C21 single 1.099 0.020
G0B C30 N29 single 1.330 0.020
G0B HN29 N29 single 1.010 0.020
G0B H20A C20 single 1.092 0.020
G0B H20 C20 single 1.092 0.020
G0B H35 C35 single 1.099 0.020
G0B O40 C35 single 1.426 0.020
G0B C35 C36 single 1.524 0.020
G0B O41 C36 single 1.432 0.020
G0B H36 C36 single 1.099 0.020
G0B C36 C37 single 1.524 0.020
G0B H37 C37 single 1.099 0.020
G0B C37 C38 single 1.524 0.020
G0B O43 C37 single 1.426 0.020
G0B C38 O40 single 1.426 0.020
G0B C39 C38 single 1.524 0.020
G0B H38 C38 single 1.099 0.020
G0B O42 C39 single 1.432 0.020
G0B H39A C39 single 1.092 0.020
G0B H39 C39 single 1.092 0.020
G0B C47 C48 single 1.524 0.020
G0B O60 C47 single 1.432 0.020
G0B C47 C46 single 1.524 0.020
G0B H47 C47 single 1.099 0.020
G0B H46 C46 single 1.099 0.020
G0B C46 C45 single 1.524 0.020
G0B O59 C46 single 1.432 0.020
G0B C45 C44 single 1.524 0.020
G0B N51 C45 single 1.450 0.020
G0B H45 C45 single 1.099 0.020
G0B H44 C44 single 1.099 0.020
G0B C44 O43 single 1.426 0.020
G0B O50 C44 single 1.426 0.020
G0B H48 C48 single 1.099 0.020
G0B C48 O50 single 1.426 0.020
G0B C49 C48 single 1.524 0.020
G0B N55 C49 single 1.450 0.020
G0B H49 C49 single 1.092 0.020
G0B H49A C49 single 1.092 0.020
G0B HN12 N12 single 1.010 0.020
G0B C13 N12 single 1.330 0.020
G0B HO41 O41 single 0.967 0.020
G0B HO59 O59 single 0.967 0.020
G0B HO60 O60 single 0.967 0.020
G0B HO42 O42 single 0.967 0.020
G0B HO33 O33 single 0.967 0.020
G0B C56 N55 single 1.330 0.020
G0B HN55 N55 single 1.010 0.020
G0B HN51 N51 single 1.010 0.020
G0B C52 N51 single 1.330 0.020
G0B N11 C9 double 1.332 0.020
G0B N10 C9 single 1.332 0.020
G0B HN1C N10 single 1.010 0.020
G0B HN10 N10 single 1.010 0.020
G0B HN11 N11 single 1.010 0.020
G0B HN1B N11 single 1.010 0.020
G0B N14 C13 double 1.332 0.020
G0B N15 C13 single 1.332 0.020
G0B HN14 N14 single 1.010 0.020
G0B HN1D N14 single 1.010 0.020
G0B HN15 N15 single 1.010 0.020
G0B HN1A N15 single 1.010 0.020
G0B N27 C26 double 1.332 0.020
G0B N28 C26 single 1.332 0.020
G0B HN27 N27 single 1.010 0.020
G0B HN2B N27 single 1.010 0.020
G0B HN28 N28 single 1.010 0.020
G0B HN2A N28 single 1.010 0.020
G0B N31 C30 double 1.332 0.020
G0B N32 C30 single 1.332 0.020
G0B HN3B N31 single 1.010 0.020
G0B HN31 N31 single 1.010 0.020
G0B HN32 N32 single 1.010 0.020
G0B HN3A N32 single 1.010 0.020
G0B N54 C52 double 1.332 0.020
G0B N53 C52 single 1.332 0.020
G0B HN5D N53 single 1.010 0.020
G0B HN53 N53 single 1.010 0.020
G0B HN5B N54 single 1.010 0.020
G0B HN54 N54 single 1.010 0.020
G0B N57 C56 double 1.332 0.020
G0B N58 C56 single 1.332 0.020
G0B HN57 N57 single 1.010 0.020
G0B HN5C N57 single 1.010 0.020
G0B HN5A N58 single 1.010 0.020
G0B HN58 N58 single 1.010 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
G0B HO33 O33 C24 109.470 3.000
G0B O33 C24 H24 109.470 3.000
G0B O33 C24 C23 109.470 3.000
G0B O33 C24 C19 109.470 3.000
G0B H24 C24 C23 108.340 3.000
G0B H24 C24 C19 108.340 3.000
G0B C23 C24 C19 111.000 3.000
G0B C24 C23 H23 108.340 3.000
G0B C24 C23 C22 111.000 3.000
G0B C24 C23 O34 109.470 3.000
G0B H23 C23 C22 108.340 3.000
G0B H23 C23 O34 109.470 3.000
G0B C22 C23 O34 109.470 3.000
G0B C23 C22 H22 108.340 3.000
G0B C23 C22 C21 111.000 3.000
G0B C23 C22 O18 109.470 3.000
G0B H22 C22 C21 108.340 3.000
G0B H22 C22 O18 109.470 3.000
G0B C21 C22 O18 109.470 3.000
G0B C22 C21 H21 108.340 3.000
G0B C22 C21 N29 110.000 3.000
G0B C22 C21 C20 111.000 3.000
G0B H21 C21 N29 108.550 3.000
G0B H21 C21 C20 108.340 3.000
G0B N29 C21 C20 110.000 3.000
G0B C21 N29 HN29 118.500 3.000
G0B C21 N29 C30 121.500 3.000
G0B HN29 N29 C30 120.000 3.000
G0B N29 C30 N32 120.000 3.000
G0B N29 C30 N31 120.000 3.000
G0B N32 C30 N31 120.000 3.000
G0B C30 N32 HN3A 120.000 3.000
G0B C30 N32 HN32 120.000 3.000
G0B HN3A N32 HN32 120.000 3.000
G0B C30 N31 HN3B 120.000 3.000
G0B C30 N31 HN31 120.000 3.000
G0B HN3B N31 HN31 120.000 3.000
G0B C21 C20 H20 109.470 3.000
G0B C21 C20 H20A 109.470 3.000
G0B C21 C20 C19 111.000 3.000
G0B H20 C20 H20A 107.900 3.000
G0B H20 C20 C19 109.470 3.000
G0B H20A C20 C19 109.470 3.000
G0B C20 C19 H19 108.340 3.000
G0B C20 C19 N25 110.000 3.000
G0B C20 C19 C24 111.000 3.000
G0B H19 C19 N25 108.550 3.000
G0B H19 C19 C24 108.340 3.000
G0B N25 C19 C24 110.000 3.000
G0B C19 N25 HN25 118.500 3.000
G0B C19 N25 C26 121.500 3.000
G0B HN25 N25 C26 120.000 3.000
G0B N25 C26 N28 120.000 3.000
G0B N25 C26 N27 120.000 3.000
G0B N28 C26 N27 120.000 3.000
G0B C26 N28 HN2A 120.000 3.000
G0B C26 N28 HN28 120.000 3.000
G0B HN2A N28 HN28 120.000 3.000
G0B C26 N27 HN2B 120.000 3.000
G0B C26 N27 HN27 120.000 3.000
G0B HN2B N27 HN27 120.000 3.000
G0B C22 O18 C1 111.800 3.000
G0B O18 C1 H1 109.470 3.000
G0B O18 C1 O7 109.470 3.000
G0B O18 C1 C2 109.470 3.000
G0B H1 C1 O7 109.470 3.000
G0B H1 C1 C2 108.340 3.000
G0B O7 C1 C2 109.470 3.000
G0B C1 O7 C5 111.800 3.000
G0B O7 C5 H5 109.470 3.000
G0B O7 C5 C6 109.470 3.000
G0B O7 C5 C4 109.470 3.000
G0B H5 C5 C6 108.340 3.000
G0B H5 C5 C4 108.340 3.000
G0B C6 C5 C4 111.000 3.000
G0B C5 C6 H6 109.470 3.000
G0B C5 C6 H6A 109.470 3.000
G0B C5 C6 N12 110.000 3.000
G0B H6 C6 H6A 107.900 3.000
G0B H6 C6 N12 109.470 3.000
G0B H6A C6 N12 109.470 3.000
G0B C6 N12 HN12 118.500 3.000
G0B C6 N12 C13 121.500 3.000
G0B HN12 N12 C13 120.000 3.000
G0B N12 C13 N15 120.000 3.000
G0B N12 C13 N14 120.000 3.000
G0B N15 C13 N14 120.000 3.000
G0B C13 N15 HN1A 120.000 3.000
G0B C13 N15 HN15 120.000 3.000
G0B HN1A N15 HN15 120.000 3.000
G0B C13 N14 HN1D 120.000 3.000
G0B C13 N14 HN14 120.000 3.000
G0B HN1D N14 HN14 120.000 3.000
G0B C5 C4 H4 108.340 3.000
G0B C5 C4 O17 109.470 3.000
G0B C5 C4 C3 111.000 3.000
G0B H4 C4 O17 109.470 3.000
G0B H4 C4 C3 108.340 3.000
G0B O17 C4 C3 109.470 3.000
G0B C4 O17 HO17 109.470 3.000
G0B C4 C3 H3 108.340 3.000
G0B C4 C3 O16 109.470 3.000
G0B C4 C3 C2 111.000 3.000
G0B H3 C3 O16 109.470 3.000
G0B H3 C3 C2 108.340 3.000
G0B O16 C3 C2 109.470 3.000
G0B C3 O16 HO16 109.470 3.000
G0B C3 C2 H2 108.340 3.000
G0B C3 C2 N8 110.000 3.000
G0B C3 C2 C1 111.000 3.000
G0B H2 C2 N8 108.550 3.000
G0B H2 C2 C1 108.340 3.000
G0B N8 C2 C1 110.000 3.000
G0B C2 N8 HN8 118.500 3.000
G0B C2 N8 C9 121.500 3.000
G0B HN8 N8 C9 120.000 3.000
G0B N8 C9 N11 120.000 3.000
G0B N8 C9 N10 120.000 3.000
G0B N11 C9 N10 120.000 3.000
G0B C9 N11 HN1B 120.000 3.000
G0B C9 N11 HN11 120.000 3.000
G0B HN1B N11 HN11 120.000 3.000
G0B C9 N10 HN1C 120.000 3.000
G0B C9 N10 HN10 120.000 3.000
G0B HN1C N10 HN10 120.000 3.000
G0B C23 O34 C35 111.800 3.000
G0B O34 C35 H35 109.470 3.000
G0B O34 C35 O40 109.470 3.000
G0B O34 C35 C36 109.470 3.000
G0B H35 C35 O40 109.470 3.000
G0B H35 C35 C36 108.340 3.000
G0B O40 C35 C36 109.470 3.000
G0B C35 O40 C38 111.800 3.000
G0B O40 C38 H38 109.470 3.000
G0B O40 C38 C39 109.470 3.000
G0B O40 C38 C37 109.470 3.000
G0B H38 C38 C39 108.340 3.000
G0B H38 C38 C37 108.340 3.000
G0B C39 C38 C37 111.000 3.000
G0B C38 C39 H39 109.470 3.000
G0B C38 C39 H39A 109.470 3.000
G0B C38 C39 O42 109.470 3.000
G0B H39 C39 H39A 107.900 3.000
G0B H39 C39 O42 109.470 3.000
G0B H39A C39 O42 109.470 3.000
G0B C39 O42 HO42 109.470 3.000
G0B C38 C37 H37 108.340 3.000
G0B C38 C37 C36 111.000 3.000
G0B C38 C37 O43 109.470 3.000
G0B H37 C37 C36 108.340 3.000
G0B H37 C37 O43 109.470 3.000
G0B C36 C37 O43 109.470 3.000
G0B C37 C36 H36 108.340 3.000
G0B C37 C36 O41 109.470 3.000
G0B C37 C36 C35 111.000 3.000
G0B H36 C36 O41 109.470 3.000
G0B H36 C36 C35 108.340 3.000
G0B O41 C36 C35 109.470 3.000
G0B C36 O41 HO41 109.470 3.000
G0B C37 O43 C44 111.800 3.000
G0B O43 C44 H44 109.470 3.000
G0B O43 C44 C45 109.470 3.000
G0B O43 C44 O50 109.470 3.000
G0B H44 C44 C45 108.340 3.000
G0B H44 C44 O50 109.470 3.000
G0B C45 C44 O50 109.470 3.000
G0B C44 C45 H45 108.340 3.000
G0B C44 C45 N51 110.000 3.000
G0B C44 C45 C46 111.000 3.000
G0B H45 C45 N51 108.550 3.000
G0B H45 C45 C46 108.340 3.000
G0B N51 C45 C46 110.000 3.000
G0B C45 N51 HN51 118.500 3.000
G0B C45 N51 C52 121.500 3.000
G0B HN51 N51 C52 120.000 3.000
G0B N51 C52 N54 120.000 3.000
G0B N51 C52 N53 120.000 3.000
G0B N54 C52 N53 120.000 3.000
G0B C52 N54 HN5B 120.000 3.000
G0B C52 N54 HN54 120.000 3.000
G0B HN5B N54 HN54 120.000 3.000
G0B C52 N53 HN5D 120.000 3.000
G0B C52 N53 HN53 120.000 3.000
G0B HN5D N53 HN53 120.000 3.000
G0B C45 C46 H46 108.340 3.000
G0B C45 C46 O59 109.470 3.000
G0B C45 C46 C47 111.000 3.000
G0B H46 C46 O59 109.470 3.000
G0B H46 C46 C47 108.340 3.000
G0B O59 C46 C47 109.470 3.000
G0B C46 O59 HO59 109.470 3.000
G0B C44 O50 C48 111.800 3.000
G0B O50 C48 H48 109.470 3.000
G0B O50 C48 C47 109.470 3.000
G0B O50 C48 C49 109.470 3.000
G0B H48 C48 C47 108.340 3.000
G0B H48 C48 C49 108.340 3.000
G0B C47 C48 C49 111.000 3.000
G0B C48 C47 H47 108.340 3.000
G0B C48 C47 O60 109.470 3.000
G0B C48 C47 C46 111.000 3.000
G0B H47 C47 O60 109.470 3.000
G0B H47 C47 C46 108.340 3.000
G0B O60 C47 C46 109.470 3.000
G0B C47 O60 HO60 109.470 3.000
G0B C48 C49 H49 109.470 3.000
G0B C48 C49 H49A 109.470 3.000
G0B C48 C49 N55 110.000 3.000
G0B H49 C49 H49A 107.900 3.000
G0B H49 C49 N55 109.470 3.000
G0B H49A C49 N55 109.470 3.000
G0B C49 N55 HN55 118.500 3.000
G0B C49 N55 C56 121.500 3.000
G0B HN55 N55 C56 120.000 3.000
G0B N55 C56 N57 120.000 3.000
G0B N55 C56 N58 120.000 3.000
G0B N57 C56 N58 120.000 3.000
G0B C56 N57 HN5C 120.000 3.000
G0B C56 N57 HN57 120.000 3.000
G0B HN5C N57 HN57 120.000 3.000
G0B C56 N58 HN5A 120.000 3.000
G0B C56 N58 HN58 120.000 3.000
G0B HN5A N58 HN58 120.000 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
G0B var_1 HO33 O33 C24 C23 -179.987 20.000 1
G0B var_2 O33 C24 C23 O34 60.000 20.000 3
G0B var_3 C24 C23 C22 O18 -60.000 20.000 3
G0B var_4 C23 C22 C21 C20 -60.000 20.000 3
G0B var_5 C22 C21 N29 C30 -154.942 20.000 3
G0B CONST_1 C21 N29 C30 N31 180.000 0.000 0
G0B CONST_2 N29 C30 N32 HN32 180.000 0.000 0
G0B CONST_3 N29 C30 N31 HN31 0.000 0.000 0
G0B var_6 C22 C21 C20 C19 60.000 20.000 3
G0B var_7 C21 C20 C19 N25 180.000 20.000 3
G0B var_8 C20 C19 C24 O33 180.000 20.000 3
G0B var_9 C20 C19 N25 C26 -85.041 20.000 3
G0B CONST_4 C19 N25 C26 N27 180.000 0.000 0
G0B CONST_5 N25 C26 N28 HN28 180.000 0.000 0
G0B CONST_6 N25 C26 N27 HN27 0.000 0.000 0
G0B var_10 C23 C22 O18 C1 -129.881 20.000 1
G0B var_11 C22 O18 C1 O7 67.092 20.000 1
G0B var_12 O18 C1 C2 C3 180.000 20.000 3
G0B var_13 O18 C1 O7 C5 180.000 20.000 1
G0B var_14 C1 O7 C5 C4 -60.000 20.000 1
G0B var_15 O7 C5 C6 N12 -60.033 20.000 3
G0B var_16 C5 C6 N12 C13 -179.968 20.000 3
G0B CONST_7 C6 N12 C13 N14 0.000 0.000 0
G0B CONST_8 N12 C13 N15 HN15 180.000 0.000 0
G0B CONST_9 N12 C13 N14 HN14 180.000 0.000 0
G0B var_17 O7 C5 C4 C3 60.000 20.000 3
G0B var_18 C5 C4 O17 HO17 -179.685 20.000 1
G0B var_19 C5 C4 C3 C2 -60.000 20.000 3
G0B var_20 C4 C3 O16 HO16 -60.390 20.000 1
G0B var_21 C4 C3 C2 N8 180.000 20.000 3
G0B var_22 C3 C2 N8 C9 155.343 20.000 3
G0B CONST_10 C2 N8 C9 N10 0.000 0.000 0
G0B CONST_11 N8 C9 N11 HN11 180.000 0.000 0
G0B CONST_12 N8 C9 N10 HN10 0.000 0.000 0
G0B var_23 C24 C23 O34 C35 -89.954 20.000 1
G0B var_24 C23 O34 C35 O40 -67.959 20.000 1
G0B var_25 O34 C35 C36 C37 150.000 20.000 3
G0B var_26 O34 C35 O40 C38 -150.000 20.000 1
G0B var_27 C35 O40 C38 C37 30.000 20.000 1
G0B var_28 O40 C38 C39 O42 69.453 20.000 3
G0B var_29 C38 C39 O42 HO42 179.963 20.000 1
G0B var_30 O40 C38 C37 O43 -150.000 20.000 3
G0B var_31 C38 C37 C36 O41 120.000 20.000 3
G0B var_32 C37 C36 O41 HO41 -176.163 20.000 1
G0B var_33 C38 C37 O43 C44 -153.888 20.000 1
G0B var_34 C37 O43 C44 O50 70.071 20.000 1
G0B var_35 O43 C44 C45 C46 180.000 20.000 3
G0B var_36 C44 C45 N51 C52 -85.273 20.000 3
G0B CONST_13 C45 N51 C52 N53 0.000 0.000 0
G0B CONST_14 N51 C52 N54 HN54 0.000 0.000 0
G0B CONST_15 N51 C52 N53 HN53 180.000 0.000 0
G0B var_37 C44 C45 C46 O59 180.000 20.000 3
G0B var_38 C45 C46 O59 HO59 -179.569 20.000 1
G0B var_39 O43 C44 O50 C48 180.000 20.000 1
G0B var_40 C44 O50 C48 C49 180.000 20.000 1
G0B var_41 O50 C48 C47 O60 180.000 20.000 3
G0B var_42 C48 C47 C46 C45 -60.000 20.000 3
G0B var_43 C48 C47 O60 HO60 -179.875 20.000 1
G0B var_44 O50 C48 C49 N55 -60.047 20.000 3
G0B var_45 C48 C49 N55 C56 -179.960 20.000 3
G0B CONST_16 C49 N55 C56 N58 0.000 0.000 0
G0B CONST_17 N55 C56 N57 HN57 0.000 0.000 0
G0B CONST_18 N55 C56 N58 HN58 0.000 0.000 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
G0B chir_01 C1 O18 C2 O7 positiv
G0B chir_02 C2 C1 N8 C3 negativ
G0B chir_03 C3 C2 O16 C4 positiv
G0B chir_04 C4 C3 O17 C5 negativ
G0B chir_05 C5 C4 O7 C6 negativ
G0B chir_06 C19 N25 C24 C20 negativ
G0B chir_07 C24 C19 C23 O33 negativ
G0B chir_08 C23 C24 O34 C22 negativ
G0B chir_09 C22 O18 C23 C21 positiv
G0B chir_10 C21 C22 N29 C20 negativ
G0B chir_11 C35 O34 C36 O40 negativ
G0B chir_12 C36 C35 C37 O41 positiv
G0B chir_13 C37 C36 C38 O43 negativ
G0B chir_14 C38 C37 O40 C39 positiv
G0B chir_15 C47 C46 C48 O60 positiv
G0B chir_16 C46 C47 C45 O59 positiv
G0B chir_17 C45 C46 C44 N51 negativ
G0B chir_18 C44 C45 O43 O50 negativ
G0B chir_19 C48 C47 O50 C49 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
G0B plan-1 N8 0.020
G0B plan-1 C2 0.020
G0B plan-1 C9 0.020
G0B plan-1 HN8 0.020
G0B plan-2 N25 0.020
G0B plan-2 C19 0.020
G0B plan-2 C26 0.020
G0B plan-2 HN25 0.020
G0B plan-3 N29 0.020
G0B plan-3 C21 0.020
G0B plan-3 C30 0.020
G0B plan-3 HN29 0.020
G0B plan-4 N12 0.020
G0B plan-4 C6 0.020
G0B plan-4 C13 0.020
G0B plan-4 HN12 0.020
G0B plan-5 N55 0.020
G0B plan-5 C49 0.020
G0B plan-5 C56 0.020
G0B plan-5 HN55 0.020
G0B plan-6 N51 0.020
G0B plan-6 C45 0.020
G0B plan-6 C52 0.020
G0B plan-6 HN51 0.020
G0B plan-7 C9 0.020
G0B plan-7 N8 0.020
G0B plan-7 N10 0.020
G0B plan-7 N11 0.020
G0B plan-7 HN11 0.020
G0B plan-7 HN1B 0.020
G0B plan-7 HN8 0.020
G0B plan-7 HN1C 0.020
G0B plan-7 HN10 0.020
G0B plan-8 N10 0.020
G0B plan-8 C9 0.020
G0B plan-8 HN10 0.020
G0B plan-8 HN1C 0.020
G0B plan-9 C13 0.020
G0B plan-9 N12 0.020
G0B plan-9 N14 0.020
G0B plan-9 N15 0.020
G0B plan-9 HN14 0.020
G0B plan-9 HN1D 0.020
G0B plan-9 HN12 0.020
G0B plan-9 HN1A 0.020
G0B plan-9 HN15 0.020
G0B plan-10 N15 0.020
G0B plan-10 C13 0.020
G0B plan-10 HN15 0.020
G0B plan-10 HN1A 0.020
G0B plan-11 C26 0.020
G0B plan-11 N25 0.020
G0B plan-11 N27 0.020
G0B plan-11 N28 0.020
G0B plan-11 HN27 0.020
G0B plan-11 HN2B 0.020
G0B plan-11 HN25 0.020
G0B plan-11 HN2A 0.020
G0B plan-11 HN28 0.020
G0B plan-12 N28 0.020
G0B plan-12 C26 0.020
G0B plan-12 HN28 0.020
G0B plan-12 HN2A 0.020
G0B plan-13 C30 0.020
G0B plan-13 N29 0.020
G0B plan-13 N31 0.020
G0B plan-13 N32 0.020
G0B plan-13 HN31 0.020
G0B plan-13 HN3B 0.020
G0B plan-13 HN29 0.020
G0B plan-13 HN3A 0.020
G0B plan-13 HN32 0.020
G0B plan-14 N32 0.020
G0B plan-14 C30 0.020
G0B plan-14 HN32 0.020
G0B plan-14 HN3A 0.020
G0B plan-15 C52 0.020
G0B plan-15 N51 0.020
G0B plan-15 N53 0.020
G0B plan-15 N54 0.020
G0B plan-15 HN54 0.020
G0B plan-15 HN5B 0.020
G0B plan-15 HN51 0.020
G0B plan-15 HN5D 0.020
G0B plan-15 HN53 0.020
G0B plan-16 N53 0.020
G0B plan-16 C52 0.020
G0B plan-16 HN53 0.020
G0B plan-16 HN5D 0.020
G0B plan-17 C56 0.020
G0B plan-17 N55 0.020
G0B plan-17 N57 0.020
G0B plan-17 N58 0.020
G0B plan-17 HN57 0.020
G0B plan-17 HN5C 0.020
G0B plan-17 HN55 0.020
G0B plan-17 HN5A 0.020
G0B plan-17 HN58 0.020
G0B plan-18 N58 0.020
G0B plan-18 C56 0.020
G0B plan-18 HN58 0.020
G0B plan-18 HN5A 0.020
# ------------------------------------------------------
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