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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
MGS MGS '1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTY' non-polymer 43 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGS
#
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
MGS O9 O O 0.000 0.000 0.000 0.000
MGS C9 C C 0.000 -0.703 -0.895 -0.417
MGS C10 C CH1 0.000 -0.167 -1.860 -1.441
MGS HC10 H H 0.000 -0.197 -2.881 -1.035
MGS O10 O OH1 0.000 1.183 -1.515 -1.760
MGS HO10 H H 0.000 1.210 -0.617 -2.118
MGS C11 C CH2 0.000 -1.023 -1.790 -2.706
MGS H111 H H 0.000 -0.994 -0.775 -3.109
MGS H112 H H 0.000 -2.054 -2.053 -2.462
MGS C12 C CH2 0.000 -0.477 -2.770 -3.747
MGS H121 H H 0.000 -0.506 -3.784 -3.342
MGS H122 H H 0.000 0.554 -2.505 -3.990
MGS O12 O OH1 0.000 -1.278 -2.704 -4.929
MGS HO12 H H 0.000 -0.933 -3.323 -5.586
MGS N4 N NH1 0.000 -1.965 -1.027 0.038
MGS HN4 H H 0.000 -2.550 -1.774 -0.308
MGS C4 C CH1 0.000 -2.487 -0.091 1.034
MGS HC4 H H 0.000 -2.004 0.888 0.906
MGS C3 C CH1 0.000 -4.002 0.058 0.857
MGS HC3 H H 0.000 -4.475 -0.933 0.880
MGS O3 O OH1 0.000 -4.279 0.693 -0.393
MGS HO3 H H 0.000 -5.235 0.785 -0.502
MGS C2 C CH1 0.000 -4.547 0.915 2.004
MGS HC2 H H 0.000 -5.644 0.936 1.957
MGS O2 O O2 0.000 -4.038 2.244 1.891
MGS C8 C CH3 0.000 -5.026 3.112 2.449
MGS HC83 H H 0.000 -5.932 3.009 1.909
MGS HC82 H H 0.000 -5.189 2.857 3.464
MGS HC81 H H 0.000 -4.691 4.115 2.387
MGS C5 C CH1 0.000 -2.199 -0.623 2.439
MGS HC5 H H 0.000 -2.702 -1.591 2.573
MGS C6 C CH3 0.000 -0.691 -0.806 2.613
MGS HC63 H H 0.000 -0.331 -1.492 1.890
MGS HC62 H H 0.000 -0.204 0.127 2.486
MGS HC61 H H 0.000 -0.489 -1.179 3.584
MGS O5 O O2 0.000 -2.680 0.300 3.414
MGS C1 C CH1 0.000 -4.104 0.306 3.336
MGS HC1 H H 0.000 -4.512 0.902 4.164
MGS O1 O O2 0.000 -4.591 -1.034 3.431
MGS C7 C CH3 0.000 -4.150 -1.545 4.691
MGS HC73 H H 0.000 -3.092 -1.526 4.730
MGS HC72 H H 0.000 -4.543 -0.946 5.472
MGS HC71 H H 0.000 -4.489 -2.542 4.806
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
MGS O9 n/a C9 START
MGS C9 O9 N4 .
MGS C10 C9 C11 .
MGS HC10 C10 . .
MGS O10 C10 HO10 .
MGS HO10 O10 . .
MGS C11 C10 C12 .
MGS H111 C11 . .
MGS H112 C11 . .
MGS C12 C11 O12 .
MGS H121 C12 . .
MGS H122 C12 . .
MGS O12 C12 HO12 .
MGS HO12 O12 . .
MGS N4 C9 C4 .
MGS HN4 N4 . .
MGS C4 N4 C5 .
MGS HC4 C4 . .
MGS C3 C4 C2 .
MGS HC3 C3 . .
MGS O3 C3 HO3 .
MGS HO3 O3 . .
MGS C2 C3 O2 .
MGS HC2 C2 . .
MGS O2 C2 C8 .
MGS C8 O2 HC81 .
MGS HC83 C8 . .
MGS HC82 C8 . .
MGS HC81 C8 . .
MGS C5 C4 O5 .
MGS HC5 C5 . .
MGS C6 C5 HC61 .
MGS HC63 C6 . .
MGS HC62 C6 . .
MGS HC61 C6 . .
MGS O5 C5 C1 .
MGS C1 O5 O1 .
MGS HC1 C1 . .
MGS O1 C1 C7 .
MGS C7 O1 HC71 .
MGS HC73 C7 . .
MGS HC72 C7 . .
MGS HC71 C7 . END
MGS C1 C2 . 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
MGS O1 C1 single 1.426 0.020
MGS C1 C2 single 1.524 0.020
MGS C1 O5 single 1.426 0.020
MGS HC1 C1 single 1.099 0.020
MGS C7 O1 single 1.426 0.020
MGS HC71 C7 single 1.059 0.020
MGS HC72 C7 single 1.059 0.020
MGS HC73 C7 single 1.059 0.020
MGS O2 C2 single 1.426 0.020
MGS C2 C3 single 1.524 0.020
MGS HC2 C2 single 1.099 0.020
MGS C8 O2 single 1.426 0.020
MGS HC81 C8 single 1.059 0.020
MGS HC82 C8 single 1.059 0.020
MGS HC83 C8 single 1.059 0.020
MGS O3 C3 single 1.432 0.020
MGS C3 C4 single 1.524 0.020
MGS HC3 C3 single 1.099 0.020
MGS HO3 O3 single 0.967 0.020
MGS C4 N4 single 1.450 0.020
MGS C5 C4 single 1.524 0.020
MGS HC4 C4 single 1.099 0.020
MGS N4 C9 single 1.330 0.020
MGS HN4 N4 single 1.010 0.020
MGS C9 O9 double 1.220 0.020
MGS C10 C9 single 1.500 0.020
MGS O5 C5 single 1.426 0.020
MGS C6 C5 single 1.524 0.020
MGS HC5 C5 single 1.099 0.020
MGS HC61 C6 single 1.059 0.020
MGS HC62 C6 single 1.059 0.020
MGS HC63 C6 single 1.059 0.020
MGS O12 C12 single 1.432 0.020
MGS C12 C11 single 1.524 0.020
MGS H121 C12 single 1.092 0.020
MGS H122 C12 single 1.092 0.020
MGS HO12 O12 single 0.967 0.020
MGS C11 C10 single 1.524 0.020
MGS H111 C11 single 1.092 0.020
MGS H112 C11 single 1.092 0.020
MGS O10 C10 single 1.432 0.020
MGS HC10 C10 single 1.099 0.020
MGS HO10 O10 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
MGS O9 C9 C10 120.500 3.000
MGS O9 C9 N4 123.000 3.000
MGS C10 C9 N4 116.500 3.000
MGS C9 C10 HC10 108.810 3.000
MGS C9 C10 O10 109.470 3.000
MGS C9 C10 C11 109.470 3.000
MGS HC10 C10 O10 109.470 3.000
MGS HC10 C10 C11 108.340 3.000
MGS O10 C10 C11 109.470 3.000
MGS C10 O10 HO10 109.470 3.000
MGS C10 C11 H111 109.470 3.000
MGS C10 C11 H112 109.470 3.000
MGS C10 C11 C12 111.000 3.000
MGS H111 C11 H112 107.900 3.000
MGS H111 C11 C12 109.470 3.000
MGS H112 C11 C12 109.470 3.000
MGS C11 C12 H121 109.470 3.000
MGS C11 C12 H122 109.470 3.000
MGS C11 C12 O12 109.470 3.000
MGS H121 C12 H122 107.900 3.000
MGS H121 C12 O12 109.470 3.000
MGS H122 C12 O12 109.470 3.000
MGS C12 O12 HO12 109.470 3.000
MGS C9 N4 HN4 120.000 3.000
MGS C9 N4 C4 121.500 3.000
MGS HN4 N4 C4 118.500 3.000
MGS N4 C4 HC4 108.550 3.000
MGS N4 C4 C3 110.000 3.000
MGS N4 C4 C5 110.000 3.000
MGS HC4 C4 C3 108.340 3.000
MGS HC4 C4 C5 108.340 3.000
MGS C3 C4 C5 111.000 3.000
MGS C4 C3 HC3 108.340 3.000
MGS C4 C3 O3 109.470 3.000
MGS C4 C3 C2 111.000 3.000
MGS HC3 C3 O3 109.470 3.000
MGS HC3 C3 C2 108.340 3.000
MGS O3 C3 C2 109.470 3.000
MGS C3 O3 HO3 109.470 3.000
MGS C3 C2 HC2 108.340 3.000
MGS C3 C2 O2 109.470 3.000
MGS C3 C2 C1 111.000 3.000
MGS HC2 C2 O2 109.470 3.000
MGS HC2 C2 C1 108.340 3.000
MGS O2 C2 C1 109.470 3.000
MGS C2 O2 C8 111.800 3.000
MGS O2 C8 HC83 109.470 3.000
MGS O2 C8 HC82 109.470 3.000
MGS O2 C8 HC81 109.470 3.000
MGS HC83 C8 HC82 109.470 3.000
MGS HC83 C8 HC81 109.470 3.000
MGS HC82 C8 HC81 109.470 3.000
MGS C4 C5 HC5 108.340 3.000
MGS C4 C5 C6 111.000 3.000
MGS C4 C5 O5 109.470 3.000
MGS HC5 C5 C6 108.340 3.000
MGS HC5 C5 O5 109.470 3.000
MGS C6 C5 O5 109.470 3.000
MGS C5 C6 HC63 109.470 3.000
MGS C5 C6 HC62 109.470 3.000
MGS C5 C6 HC61 109.470 3.000
MGS HC63 C6 HC62 109.470 3.000
MGS HC63 C6 HC61 109.470 3.000
MGS HC62 C6 HC61 109.470 3.000
MGS C5 O5 C1 111.800 3.000
MGS O5 C1 HC1 109.470 3.000
MGS O5 C1 O1 109.470 3.000
MGS O5 C1 C2 109.470 3.000
MGS HC1 C1 O1 109.470 3.000
MGS HC1 C1 C2 108.340 3.000
MGS O1 C1 C2 109.470 3.000
MGS C1 O1 C7 111.800 3.000
MGS O1 C7 HC73 109.470 3.000
MGS O1 C7 HC72 109.470 3.000
MGS O1 C7 HC71 109.470 3.000
MGS HC73 C7 HC72 109.470 3.000
MGS HC73 C7 HC71 109.470 3.000
MGS HC72 C7 HC71 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
MGS var_1 O9 C9 C10 C11 -120.006 20.000 3
MGS var_2 C9 C10 O10 HO10 -60.008 20.000 1
MGS var_3 C9 C10 C11 C12 179.972 20.000 3
MGS var_4 C10 C11 C12 O12 179.983 20.000 3
MGS var_5 C11 C12 O12 HO12 -179.979 20.000 1
MGS CONST_1 O9 C9 N4 C4 0.000 0.000 0
MGS var_6 C9 N4 C4 C5 -90.004 20.000 3
MGS var_7 N4 C4 C3 C2 180.000 20.000 3
MGS var_8 C4 C3 O3 HO3 179.960 20.000 1
MGS var_9 C4 C3 C2 O2 60.000 20.000 3
MGS var_10 C3 C2 O2 C8 150.000 20.000 1
MGS var_11 C2 O2 C8 HC81 179.999 20.000 1
MGS var_12 N4 C4 C5 O5 180.000 20.000 3
MGS var_13 C4 C5 C6 HC61 -179.698 20.000 3
MGS var_14 C4 C5 O5 C1 60.000 20.000 1
MGS var_15 C5 O5 C1 O1 60.000 20.000 1
MGS var_16 O5 C1 C2 C3 60.000 20.000 3
MGS var_17 O5 C1 O1 C7 59.863 20.000 1
MGS var_18 C1 O1 C7 HC71 -179.989 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
MGS chir_01 C1 O1 C2 O5 positiv
MGS chir_02 C2 C1 O2 C3 negativ
MGS chir_03 C3 C2 O3 C4 negativ
MGS chir_04 C4 C3 N4 C5 positiv
MGS chir_05 C5 C4 O5 C6 positiv
MGS chir_06 C10 C9 C11 O10 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
MGS plan-1 N4 0.020
MGS plan-1 C4 0.020
MGS plan-1 C9 0.020
MGS plan-1 HN4 0.020
MGS plan-2 C9 0.020
MGS plan-2 N4 0.020
MGS plan-2 O9 0.020
MGS plan-2 C10 0.020
MGS plan-2 HN4 0.020
# ------------------------------------------------------
|
