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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
MYG MYG 'GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITO' non-polymer 46 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYG
#
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
MYG O12 O OH1 0.000 0.000 0.000 0.000
MYG HO12 H H 0.000 0.931 -0.088 -0.247
MYG C12 C CH2 0.000 -0.109 0.076 1.423
MYG H121 H H 0.000 0.372 0.991 1.776
MYG H122 H H 0.000 0.383 -0.789 1.872
MYG C11 C CH1 0.000 -1.586 0.089 1.821
MYG H11 H H 0.000 -2.101 0.898 1.285
MYG C10 C CH1 0.000 -1.704 0.323 3.328
MYG H10 H H 0.000 -1.209 -0.497 3.867
MYG O10 O OH1 0.000 -1.084 1.563 3.672
MYG HO10 H H 0.000 -0.149 1.534 3.430
MYG C9 C CH1 0.000 -3.186 0.367 3.712
MYG H9 H H 0.000 -3.659 1.249 3.257
MYG O9 O OH1 0.000 -3.315 0.434 5.134
MYG HO9 H H 0.000 -2.887 1.238 5.458
MYG C8 C CH1 0.000 -3.865 -0.905 3.194
MYG H8 H H 0.000 -3.466 -1.778 3.728
MYG N8 N NH2 0.000 -5.315 -0.813 3.415
MYG HN82 H H 0.000 -5.715 0.007 3.856
MYG HN81 H H 0.000 -5.925 -1.570 3.129
MYG O11 O O2 0.000 -2.180 -1.160 1.478
MYG C7 C CH1 0.000 -3.584 -1.048 1.696
MYG H7 H H 0.000 -4.087 -1.947 1.313
MYG O6 O O2 0.000 -4.080 0.103 1.012
MYG C6 C CH1 0.000 -4.497 -0.333 -0.282
MYG H6 H H 0.000 -4.684 -1.415 -0.261
MYG C1 C CH1 0.000 -5.781 0.398 -0.678
MYG H1 H H 0.000 -5.594 1.481 -0.700
MYG O1 O OH1 0.000 -6.806 0.111 0.273
MYG HO1 H H 0.000 -7.617 0.574 0.022
MYG C5 C CH1 0.000 -3.400 -0.026 -1.302
MYG H5 H H 0.000 -3.213 1.056 -1.324
MYG O5 O OH1 0.000 -2.201 -0.709 -0.932
MYG HO5 H H 0.000 -1.490 -0.461 -1.537
MYG C4 C CH1 0.000 -3.846 -0.494 -2.689
MYG H4 H H 0.000 -4.034 -1.576 -2.667
MYG O4 O OH1 0.000 -2.821 -0.206 -3.642
MYG HO4 H H 0.000 -3.103 -0.503 -4.518
MYG C3 C CH1 0.000 -5.130 0.237 -3.085
MYG H3 H H 0.000 -5.450 -0.099 -4.081
MYG O3 O OH1 0.000 -4.887 1.645 -3.113
MYG HO3 H H 0.000 -4.192 1.839 -3.758
MYG C2 C CH1 0.000 -6.228 -0.070 -2.066
MYG H2 H H 0.000 -7.150 0.456 -2.351
MYG O2 O OH1 0.000 -6.471 -1.477 -2.037
MYG HO2 H H 0.000 -6.753 -1.772 -2.913
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
MYG O12 n/a C12 START
MYG HO12 O12 . .
MYG C12 O12 C11 .
MYG H121 C12 . .
MYG H122 C12 . .
MYG C11 C12 O11 .
MYG H11 C11 . .
MYG C10 C11 C9 .
MYG H10 C10 . .
MYG O10 C10 HO10 .
MYG HO10 O10 . .
MYG C9 C10 C8 .
MYG H9 C9 . .
MYG O9 C9 HO9 .
MYG HO9 O9 . .
MYG C8 C9 N8 .
MYG H8 C8 . .
MYG N8 C8 HN81 .
MYG HN82 N8 . .
MYG HN81 N8 . .
MYG O11 C11 C7 .
MYG C7 O11 O6 .
MYG H7 C7 . .
MYG O6 C7 C6 .
MYG C6 O6 C5 .
MYG H6 C6 . .
MYG C1 C6 O1 .
MYG H1 C1 . .
MYG O1 C1 HO1 .
MYG HO1 O1 . .
MYG C5 C6 C4 .
MYG H5 C5 . .
MYG O5 C5 HO5 .
MYG HO5 O5 . .
MYG C4 C5 C3 .
MYG H4 C4 . .
MYG O4 C4 HO4 .
MYG HO4 O4 . .
MYG C3 C4 C2 .
MYG H3 C3 . .
MYG O3 C3 HO3 .
MYG HO3 O3 . .
MYG C2 C3 O2 .
MYG H2 C2 . .
MYG O2 C2 HO2 .
MYG HO2 O2 . END
MYG C1 C2 . ADD
MYG C7 C8 . 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
MYG C1 C2 single 1.524 0.020
MYG C1 C6 single 1.524 0.020
MYG O1 C1 single 1.432 0.020
MYG H1 C1 single 1.099 0.020
MYG C2 C3 single 1.524 0.020
MYG O2 C2 single 1.432 0.020
MYG H2 C2 single 1.099 0.020
MYG C3 C4 single 1.524 0.020
MYG O3 C3 single 1.432 0.020
MYG H3 C3 single 1.099 0.020
MYG C4 C5 single 1.524 0.020
MYG O4 C4 single 1.432 0.020
MYG H4 C4 single 1.099 0.020
MYG C5 C6 single 1.524 0.020
MYG O5 C5 single 1.432 0.020
MYG H5 C5 single 1.099 0.020
MYG C6 O6 single 1.426 0.020
MYG H6 C6 single 1.099 0.020
MYG C7 C8 single 1.524 0.020
MYG O6 C7 single 1.426 0.020
MYG C7 O11 single 1.426 0.020
MYG H7 C7 single 1.099 0.020
MYG C8 C9 single 1.524 0.020
MYG N8 C8 single 1.450 0.020
MYG H8 C8 single 1.099 0.020
MYG C9 C10 single 1.524 0.020
MYG O9 C9 single 1.432 0.020
MYG H9 C9 single 1.099 0.020
MYG C10 C11 single 1.524 0.020
MYG O10 C10 single 1.432 0.020
MYG H10 C10 single 1.099 0.020
MYG C11 C12 single 1.524 0.020
MYG O11 C11 single 1.426 0.020
MYG H11 C11 single 1.099 0.020
MYG C12 O12 single 1.432 0.020
MYG H121 C12 single 1.092 0.020
MYG H122 C12 single 1.092 0.020
MYG HN81 N8 single 1.010 0.020
MYG HN82 N8 single 1.010 0.020
MYG HO1 O1 single 0.967 0.020
MYG HO2 O2 single 0.967 0.020
MYG HO3 O3 single 0.967 0.020
MYG HO4 O4 single 0.967 0.020
MYG HO5 O5 single 0.967 0.020
MYG HO9 O9 single 0.967 0.020
MYG HO10 O10 single 0.967 0.020
MYG HO12 O12 single 0.967 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
MYG HO12 O12 C12 109.470 3.000
MYG O12 C12 H121 109.470 3.000
MYG O12 C12 H122 109.470 3.000
MYG O12 C12 C11 109.470 3.000
MYG H121 C12 H122 107.900 3.000
MYG H121 C12 C11 109.470 3.000
MYG H122 C12 C11 109.470 3.000
MYG C12 C11 H11 108.340 3.000
MYG C12 C11 C10 111.000 3.000
MYG C12 C11 O11 109.470 3.000
MYG H11 C11 C10 108.340 3.000
MYG H11 C11 O11 109.470 3.000
MYG C10 C11 O11 109.470 3.000
MYG C11 C10 H10 108.340 3.000
MYG C11 C10 O10 109.470 3.000
MYG C11 C10 C9 111.000 3.000
MYG H10 C10 O10 109.470 3.000
MYG H10 C10 C9 108.340 3.000
MYG O10 C10 C9 109.470 3.000
MYG C10 O10 HO10 109.470 3.000
MYG C10 C9 H9 108.340 3.000
MYG C10 C9 O9 109.470 3.000
MYG C10 C9 C8 111.000 3.000
MYG H9 C9 O9 109.470 3.000
MYG H9 C9 C8 108.340 3.000
MYG O9 C9 C8 109.470 3.000
MYG C9 O9 HO9 109.470 3.000
MYG C9 C8 H8 108.340 3.000
MYG C9 C8 N8 109.470 3.000
MYG C9 C8 C7 111.000 3.000
MYG H8 C8 N8 109.470 3.000
MYG H8 C8 C7 108.340 3.000
MYG N8 C8 C7 109.470 3.000
MYG C8 N8 HN82 120.000 3.000
MYG C8 N8 HN81 120.000 3.000
MYG HN82 N8 HN81 120.000 3.000
MYG C11 O11 C7 111.800 3.000
MYG O11 C7 H7 109.470 3.000
MYG O11 C7 O6 109.470 3.000
MYG O11 C7 C8 109.470 3.000
MYG H7 C7 O6 109.470 3.000
MYG H7 C7 C8 108.340 3.000
MYG O6 C7 C8 109.470 3.000
MYG C7 O6 C6 111.800 3.000
MYG O6 C6 H6 109.470 3.000
MYG O6 C6 C1 109.470 3.000
MYG O6 C6 C5 109.470 3.000
MYG H6 C6 C1 108.340 3.000
MYG H6 C6 C5 108.340 3.000
MYG C1 C6 C5 111.000 3.000
MYG C6 C1 H1 108.340 3.000
MYG C6 C1 O1 109.470 3.000
MYG C6 C1 C2 111.000 3.000
MYG H1 C1 O1 109.470 3.000
MYG H1 C1 C2 108.340 3.000
MYG O1 C1 C2 109.470 3.000
MYG C1 O1 HO1 109.470 3.000
MYG C6 C5 H5 108.340 3.000
MYG C6 C5 O5 109.470 3.000
MYG C6 C5 C4 111.000 3.000
MYG H5 C5 O5 109.470 3.000
MYG H5 C5 C4 108.340 3.000
MYG O5 C5 C4 109.470 3.000
MYG C5 O5 HO5 109.470 3.000
MYG C5 C4 H4 108.340 3.000
MYG C5 C4 O4 109.470 3.000
MYG C5 C4 C3 111.000 3.000
MYG H4 C4 O4 109.470 3.000
MYG H4 C4 C3 108.340 3.000
MYG O4 C4 C3 109.470 3.000
MYG C4 O4 HO4 109.470 3.000
MYG C4 C3 H3 108.340 3.000
MYG C4 C3 O3 109.470 3.000
MYG C4 C3 C2 111.000 3.000
MYG H3 C3 O3 109.470 3.000
MYG H3 C3 C2 108.340 3.000
MYG O3 C3 C2 109.470 3.000
MYG C3 O3 HO3 109.470 3.000
MYG C3 C2 H2 108.340 3.000
MYG C3 C2 O2 109.470 3.000
MYG C3 C2 C1 111.000 3.000
MYG H2 C2 O2 109.470 3.000
MYG H2 C2 C1 108.340 3.000
MYG O2 C2 C1 109.470 3.000
MYG C2 O2 HO2 109.470 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
MYG var_1 HO12 O12 C12 C11 -174.958 20.000 1
MYG var_2 O12 C12 C11 O11 65.712 20.000 3
MYG var_3 C12 C11 C10 C9 180.000 20.000 3
MYG var_4 C11 C10 O10 HO10 -60.384 20.000 1
MYG var_5 C11 C10 C9 C8 60.000 20.000 3
MYG var_6 C10 C9 O9 HO9 60.796 20.000 1
MYG var_7 C10 C9 C8 N8 180.000 20.000 3
MYG var_8 C9 C8 N8 HN81 179.828 20.000 1
MYG var_9 C12 C11 O11 C7 180.000 20.000 1
MYG var_10 C11 O11 C7 O6 60.000 20.000 1
MYG var_11 O11 C7 C8 C9 60.000 20.000 3
MYG var_12 O11 C7 O6 C6 91.792 20.000 1
MYG var_13 C7 O6 C6 C5 -98.615 20.000 1
MYG var_14 O6 C6 C1 O1 -60.000 20.000 3
MYG var_15 C6 C1 C2 C3 -60.000 20.000 3
MYG var_16 C6 C1 O1 HO1 -179.997 20.000 1
MYG var_17 O6 C6 C5 C4 180.000 20.000 3
MYG var_18 C6 C5 O5 HO5 -175.602 20.000 1
MYG var_19 C6 C5 C4 C3 60.000 20.000 3
MYG var_20 C5 C4 O4 HO4 179.957 20.000 1
MYG var_21 C5 C4 C3 C2 -60.000 20.000 3
MYG var_22 C4 C3 O3 HO3 59.962 20.000 1
MYG var_23 C4 C3 C2 O2 -60.000 20.000 3
MYG var_24 C3 C2 O2 HO2 -60.067 20.000 1
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
MYG chir_01 C1 C2 C6 O1 positiv
MYG chir_02 C2 C1 C3 O2 negativ
MYG chir_03 C3 C2 C4 O3 positiv
MYG chir_04 C4 C3 C5 O4 positiv
MYG chir_05 C5 C4 C6 O5 negativ
MYG chir_06 C6 C1 C5 O6 negativ
MYG chir_07 C7 C8 O6 O11 negativ
MYG chir_08 C8 C7 C9 N8 negativ
MYG chir_09 C9 C8 C10 O9 positiv
MYG chir_10 C10 C9 C11 O10 negativ
MYG chir_11 C11 C10 C12 O11 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
MYG plan-1 N8 0.020
MYG plan-1 C8 0.000
MYG plan-1 HN81 0.000
MYG plan-1 HN82 0.000
# ------------------------------------------------------
|
