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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
MYC MYC '3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXY' non-polymer 33 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYC
#
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
MYC O13 O O 0.000 0.000 0.000 0.000
MYC C9 C CR6 0.000 -1.080 0.014 -0.570
MYC C3 C CR66 0.000 -1.178 0.256 -2.018
MYC C2 C CR6 0.000 -0.034 0.478 -2.796
MYC O30 O OH1 0.000 1.195 0.475 -2.221
MYC HO0 H H 0.000 1.416 1.370 -1.931
MYC C10 C CR6 0.000 -2.290 -0.201 0.139
MYC O27 O OH1 0.000 -2.267 -0.430 1.480
MYC HO7 H H 0.000 -1.353 -0.414 1.794
MYC C11 C CR6 0.000 -3.474 -0.177 -0.534
MYC O12 O O2 0.000 -3.547 0.043 -1.856
MYC C4 C CR66 0.000 -2.450 0.259 -2.613
MYC C5 C CR16 0.000 -2.564 0.491 -3.975
MYC H5 H H 0.000 -3.542 0.505 -4.442
MYC C6 C CR6 0.000 -1.428 0.704 -4.740
MYC O29 O OH1 0.000 -1.547 0.925 -6.074
MYC HO9 H H 0.000 -1.506 0.081 -6.544
MYC C1 C CR16 0.000 -0.167 0.701 -4.153
MYC H1 H H 0.000 0.713 0.873 -4.760
MYC C14 C CR6 0.000 -4.721 -0.403 0.219
MYC C19 C CR16 0.000 -5.680 -1.298 -0.267
MYC H19 H H 0.000 -5.508 -1.823 -1.199
MYC C18 C CR6 0.000 -6.847 -1.511 0.442
MYC O23 O OH1 0.000 -7.777 -2.386 -0.027
MYC HO3 H H 0.000 -8.398 -1.918 -0.601
MYC C17 C CR6 0.000 -7.072 -0.830 1.635
MYC O24 O OH1 0.000 -8.223 -1.038 2.327
MYC HO4 H H 0.000 -8.897 -0.412 2.028
MYC C16 C CR6 0.000 -6.123 0.065 2.118
MYC O25 O OH1 0.000 -6.349 0.730 3.282
MYC HO5 H H 0.000 -6.803 1.563 3.094
MYC C15 C CR16 0.000 -4.952 0.280 1.415
MYC H15 H H 0.000 -4.214 0.977 1.792
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
MYC O13 n/a C9 START
MYC C9 O13 C10 .
MYC C3 C9 C2 .
MYC C2 C3 O30 .
MYC O30 C2 HO0 .
MYC HO0 O30 . .
MYC C10 C9 C11 .
MYC O27 C10 HO7 .
MYC HO7 O27 . .
MYC C11 C10 C14 .
MYC O12 C11 C4 .
MYC C4 O12 C5 .
MYC C5 C4 C6 .
MYC H5 C5 . .
MYC C6 C5 C1 .
MYC O29 C6 HO9 .
MYC HO9 O29 . .
MYC C1 C6 H1 .
MYC H1 C1 . .
MYC C14 C11 C19 .
MYC C19 C14 C18 .
MYC H19 C19 . .
MYC C18 C19 C17 .
MYC O23 C18 HO3 .
MYC HO3 O23 . .
MYC C17 C18 C16 .
MYC O24 C17 HO4 .
MYC HO4 O24 . .
MYC C16 C17 C15 .
MYC O25 C16 HO5 .
MYC HO5 O25 . .
MYC C15 C16 H15 .
MYC H15 C15 . END
MYC C1 C2 . ADD
MYC C3 C4 . ADD
MYC C14 C15 . 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
MYC C1 C2 double 1.390 0.020
MYC C1 C6 single 1.390 0.020
MYC H1 C1 single 1.083 0.020
MYC C2 C3 single 1.490 0.020
MYC O30 C2 single 1.362 0.020
MYC C3 C4 double 1.490 0.020
MYC C3 C9 single 1.490 0.020
MYC C5 C4 single 1.390 0.020
MYC C4 O12 single 1.370 0.020
MYC C6 C5 double 1.390 0.020
MYC H5 C5 single 1.083 0.020
MYC O29 C6 single 1.362 0.020
MYC C10 C9 single 1.487 0.020
MYC C9 O13 double 1.250 0.020
MYC C11 C10 double 1.487 0.020
MYC O27 C10 single 1.362 0.020
MYC C14 C11 single 1.487 0.020
MYC O12 C11 single 1.370 0.020
MYC C14 C15 double 1.390 0.020
MYC C19 C14 single 1.390 0.020
MYC C15 C16 single 1.390 0.020
MYC H15 C15 single 1.083 0.020
MYC C16 C17 double 1.487 0.020
MYC O25 C16 single 1.362 0.020
MYC C17 C18 single 1.487 0.020
MYC O24 C17 single 1.362 0.020
MYC C18 C19 double 1.390 0.020
MYC O23 C18 single 1.362 0.020
MYC H19 C19 single 1.083 0.020
MYC HO3 O23 single 0.967 0.020
MYC HO4 O24 single 0.967 0.020
MYC HO5 O25 single 0.967 0.020
MYC HO7 O27 single 0.967 0.020
MYC HO9 O29 single 0.967 0.020
MYC HO0 O30 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
MYC O13 C9 C3 120.000 3.000
MYC O13 C9 C10 120.000 3.000
MYC C3 C9 C10 120.000 3.000
MYC C9 C3 C2 120.000 3.000
MYC C9 C3 C4 120.000 3.000
MYC C2 C3 C4 120.000 3.000
MYC C3 C2 O30 120.000 3.000
MYC C3 C2 C1 120.000 3.000
MYC O30 C2 C1 120.000 3.000
MYC C2 O30 HO0 109.470 3.000
MYC C9 C10 O27 120.000 3.000
MYC C9 C10 C11 120.000 3.000
MYC O27 C10 C11 120.000 3.000
MYC C10 O27 HO7 109.470 3.000
MYC C10 C11 O12 120.000 3.000
MYC C10 C11 C14 120.000 3.000
MYC O12 C11 C14 120.000 3.000
MYC C11 O12 C4 120.000 3.000
MYC O12 C4 C5 120.000 3.000
MYC O12 C4 C3 120.000 3.000
MYC C5 C4 C3 120.000 3.000
MYC C4 C5 H5 120.000 3.000
MYC C4 C5 C6 120.000 3.000
MYC H5 C5 C6 120.000 3.000
MYC C5 C6 O29 120.000 3.000
MYC C5 C6 C1 120.000 3.000
MYC O29 C6 C1 120.000 3.000
MYC C6 O29 HO9 109.470 3.000
MYC C6 C1 H1 120.000 3.000
MYC C6 C1 C2 120.000 3.000
MYC H1 C1 C2 120.000 3.000
MYC C11 C14 C19 120.000 3.000
MYC C11 C14 C15 120.000 3.000
MYC C19 C14 C15 120.000 3.000
MYC C14 C19 H19 120.000 3.000
MYC C14 C19 C18 120.000 3.000
MYC H19 C19 C18 120.000 3.000
MYC C19 C18 O23 120.000 3.000
MYC C19 C18 C17 120.000 3.000
MYC O23 C18 C17 120.000 3.000
MYC C18 O23 HO3 109.470 3.000
MYC C18 C17 O24 120.000 3.000
MYC C18 C17 C16 120.000 3.000
MYC O24 C17 C16 120.000 3.000
MYC C17 O24 HO4 109.470 3.000
MYC C17 C16 O25 120.000 3.000
MYC C17 C16 C15 120.000 3.000
MYC O25 C16 C15 120.000 3.000
MYC C16 O25 HO5 109.470 3.000
MYC C16 C15 H15 120.000 3.000
MYC C16 C15 C14 120.000 3.000
MYC H15 C15 C14 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
MYC CONST_1 O13 C9 C3 C2 0.000 0.000 0
MYC CONST_2 C9 C3 C4 O12 0.000 0.000 0
MYC CONST_3 C9 C3 C2 O30 0.000 0.000 0
MYC var_1 C3 C2 O30 HO0 -89.943 20.000 1
MYC CONST_4 O13 C9 C10 C11 180.000 0.000 0
MYC var_2 C9 C10 O27 HO7 -0.026 20.000 1
MYC CONST_5 C9 C10 C11 C14 180.000 0.000 0
MYC CONST_6 C10 C11 O12 C4 0.000 0.000 0
MYC CONST_7 C11 O12 C4 C5 180.000 0.000 0
MYC CONST_8 O12 C4 C5 C6 180.000 0.000 0
MYC CONST_9 C4 C5 C6 C1 0.000 0.000 0
MYC var_3 C5 C6 O29 HO9 -90.259 20.000 1
MYC CONST_10 C5 C6 C1 C2 0.000 0.000 0
MYC CONST_11 C6 C1 C2 C3 0.000 0.000 0
MYC CONST_12 C10 C11 C14 C19 180.000 0.000 0
MYC CONST_13 C11 C14 C15 C16 180.000 0.000 0
MYC CONST_14 C11 C14 C19 C18 180.000 0.000 0
MYC CONST_15 C14 C19 C18 C17 0.000 0.000 0
MYC var_4 C19 C18 O23 HO3 -89.758 20.000 1
MYC CONST_16 C19 C18 C17 C16 0.000 0.000 0
MYC var_5 C18 C17 O24 HO4 -89.925 20.000 1
MYC CONST_17 C18 C17 C16 C15 0.000 0.000 0
MYC var_6 C17 C16 O25 HO5 -90.012 20.000 1
MYC CONST_18 C17 C16 C15 C14 0.000 0.000 0
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
MYC plan-1 C1 0.020
MYC plan-1 C2 0.020
MYC plan-1 C6 0.020
MYC plan-1 H1 0.020
MYC plan-1 C5 0.020
MYC plan-1 C3 0.020
MYC plan-1 O30 0.020
MYC plan-1 C4 0.020
MYC plan-1 C9 0.020
MYC plan-1 C10 0.020
MYC plan-1 C11 0.020
MYC plan-1 O12 0.020
MYC plan-1 H5 0.020
MYC plan-1 O29 0.020
MYC plan-1 O13 0.020
MYC plan-1 O27 0.020
MYC plan-1 C14 0.020
MYC plan-2 C14 0.020
MYC plan-2 C11 0.020
MYC plan-2 C15 0.020
MYC plan-2 C19 0.020
MYC plan-2 C16 0.020
MYC plan-2 C17 0.020
MYC plan-2 C18 0.020
MYC plan-2 H15 0.020
MYC plan-2 O25 0.020
MYC plan-2 O24 0.020
MYC plan-2 O23 0.020
MYC plan-2 H19 0.020
# ------------------------------------------------------
|
