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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
MYF MYF '5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHE' non-polymer 32 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYF
#
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
MYF O22 O O 0.000 0.000 0.000 0.000
MYF C7 C CR6 0.000 -0.881 0.842 -0.101
MYF C8 C CR16 0.000 -0.562 2.274 -0.276
MYF H8 H H 0.000 0.469 2.603 -0.317
MYF C9 C CR6 0.000 -1.562 3.163 -0.384
MYF C11 C CR6 0.000 -1.304 4.607 -0.552
MYF C16 C CR16 0.000 -2.209 5.404 -1.257
MYF H16 H H 0.000 -3.102 4.962 -1.681
MYF C15 C CR6 0.000 -1.965 6.768 -1.416
MYF O17 O OH1 0.000 -2.860 7.532 -2.105
MYF HO17 H H 0.000 -2.521 7.701 -2.995
MYF C14 C CR6 0.000 -0.815 7.339 -0.871
MYF O18 O OH1 0.000 -0.579 8.673 -1.024
MYF HO18 H H 0.000 -0.336 8.855 -1.942
MYF C13 C CR6 0.000 0.091 6.546 -0.167
MYF O19 O OH1 0.000 1.217 7.092 0.371
MYF HO19 H H 0.000 1.826 6.386 0.628
MYF C12 C CR16 0.000 -0.153 5.182 -0.008
MYF H12 H H 0.000 0.551 4.567 0.539
MYF O10 O O2 0.000 -2.908 2.834 -0.330
MYF C5 C CR66 0.000 -3.253 1.515 -0.172
MYF C6 C CR66 0.000 -2.309 0.496 -0.054
MYF C4 C CR16 0.000 -4.614 1.214 -0.129
MYF H4 H H 0.000 -5.348 2.005 -0.219
MYF C3 C CR6 0.000 -5.026 -0.109 0.031
MYF O20 O OH1 0.000 -6.355 -0.406 0.071
MYF HO20 H H 0.000 -6.752 -0.003 0.856
MYF C2 C CR16 0.000 -4.081 -1.129 0.148
MYF H2 H H 0.000 -4.405 -2.155 0.272
MYF C1 C CR6 0.000 -2.718 -0.830 0.106
MYF O21 O OH1 0.000 -1.836 -1.860 0.228
MYF HO21 H H 0.000 -1.736 -2.090 1.161
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
MYF O22 n/a C7 START
MYF C7 O22 C8 .
MYF C8 C7 C9 .
MYF H8 C8 . .
MYF C9 C8 O10 .
MYF C11 C9 C16 .
MYF C16 C11 C15 .
MYF H16 C16 . .
MYF C15 C16 C14 .
MYF O17 C15 HO17 .
MYF HO17 O17 . .
MYF C14 C15 C13 .
MYF O18 C14 HO18 .
MYF HO18 O18 . .
MYF C13 C14 C12 .
MYF O19 C13 HO19 .
MYF HO19 O19 . .
MYF C12 C13 H12 .
MYF H12 C12 . .
MYF O10 C9 C5 .
MYF C5 O10 C4 .
MYF C6 C5 . .
MYF C4 C5 C3 .
MYF H4 C4 . .
MYF C3 C4 C2 .
MYF O20 C3 HO20 .
MYF HO20 O20 . .
MYF C2 C3 C1 .
MYF H2 C2 . .
MYF C1 C2 O21 .
MYF O21 C1 HO21 .
MYF HO21 O21 . END
MYF C7 C6 . ADD
MYF C6 C1 . ADD
MYF C11 C12 . 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
MYF C7 O22 double 1.250 0.020
MYF C7 C6 single 1.490 0.020
MYF C8 C7 single 1.390 0.020
MYF C6 C1 single 1.490 0.020
MYF C6 C5 double 1.490 0.020
MYF O21 C1 single 1.362 0.020
MYF C1 C2 double 1.390 0.020
MYF HO21 O21 single 0.967 0.020
MYF C2 C3 single 1.390 0.020
MYF H2 C2 single 1.083 0.020
MYF O20 C3 single 1.362 0.020
MYF C3 C4 double 1.390 0.020
MYF HO20 O20 single 0.967 0.020
MYF C4 C5 single 1.390 0.020
MYF C5 O10 single 1.370 0.020
MYF H4 C4 single 1.083 0.020
MYF O10 C9 single 1.370 0.020
MYF C9 C8 double 1.390 0.020
MYF C11 C9 single 1.487 0.020
MYF H8 C8 single 1.083 0.020
MYF C11 C12 double 1.390 0.020
MYF C16 C11 single 1.390 0.020
MYF C12 C13 single 1.390 0.020
MYF H12 C12 single 1.083 0.020
MYF O19 C13 single 1.362 0.020
MYF C13 C14 double 1.487 0.020
MYF HO19 O19 single 0.967 0.020
MYF C14 C15 single 1.487 0.020
MYF O18 C14 single 1.362 0.020
MYF HO18 O18 single 0.967 0.020
MYF C15 C16 double 1.390 0.020
MYF O17 C15 single 1.362 0.020
MYF H16 C16 single 1.083 0.020
MYF HO17 O17 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
MYF O22 C7 C8 120.000 3.000
MYF O22 C7 C6 120.000 3.000
MYF C8 C7 C6 120.000 3.000
MYF C7 C8 H8 120.000 3.000
MYF C7 C8 C9 120.000 3.000
MYF H8 C8 C9 120.000 3.000
MYF C8 C9 C11 120.000 3.000
MYF C8 C9 O10 120.000 3.000
MYF C11 C9 O10 120.000 3.000
MYF C9 C11 C16 120.000 3.000
MYF C9 C11 C12 120.000 3.000
MYF C16 C11 C12 120.000 3.000
MYF C11 C16 H16 120.000 3.000
MYF C11 C16 C15 120.000 3.000
MYF H16 C16 C15 120.000 3.000
MYF C16 C15 O17 120.000 3.000
MYF C16 C15 C14 120.000 3.000
MYF O17 C15 C14 120.000 3.000
MYF C15 O17 HO17 109.470 3.000
MYF C15 C14 O18 120.000 3.000
MYF C15 C14 C13 120.000 3.000
MYF O18 C14 C13 120.000 3.000
MYF C14 O18 HO18 109.470 3.000
MYF C14 C13 O19 120.000 3.000
MYF C14 C13 C12 120.000 3.000
MYF O19 C13 C12 120.000 3.000
MYF C13 O19 HO19 109.470 3.000
MYF C13 C12 H12 120.000 3.000
MYF C13 C12 C11 120.000 3.000
MYF H12 C12 C11 120.000 3.000
MYF C9 O10 C5 120.000 3.000
MYF O10 C5 C6 120.000 3.000
MYF O10 C5 C4 120.000 3.000
MYF C6 C5 C4 120.000 3.000
MYF C5 C6 C7 120.000 3.000
MYF C5 C6 C1 120.000 3.000
MYF C7 C6 C1 120.000 3.000
MYF C5 C4 H4 120.000 3.000
MYF C5 C4 C3 120.000 3.000
MYF H4 C4 C3 120.000 3.000
MYF C4 C3 O20 120.000 3.000
MYF C4 C3 C2 120.000 3.000
MYF O20 C3 C2 120.000 3.000
MYF C3 O20 HO20 109.470 3.000
MYF C3 C2 H2 120.000 3.000
MYF C3 C2 C1 120.000 3.000
MYF H2 C2 C1 120.000 3.000
MYF C2 C1 O21 120.000 3.000
MYF C2 C1 C6 120.000 3.000
MYF O21 C1 C6 120.000 3.000
MYF C1 O21 HO21 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
MYF CONST_1 O22 C7 C6 C5 180.000 0.000 0
MYF CONST_2 O22 C7 C8 C9 180.000 0.000 0
MYF CONST_3 C7 C8 C9 O10 0.000 0.000 0
MYF CONST_4 C8 C9 C11 C16 180.000 0.000 0
MYF CONST_5 C9 C11 C12 C13 180.000 0.000 0
MYF CONST_6 C9 C11 C16 C15 180.000 0.000 0
MYF CONST_7 C11 C16 C15 C14 0.000 0.000 0
MYF var_1 C16 C15 O17 HO17 -102.149 20.000 1
MYF CONST_8 C16 C15 C14 C13 0.000 0.000 0
MYF var_2 C15 C14 O18 HO18 -71.895 20.000 1
MYF CONST_9 C15 C14 C13 C12 0.000 0.000 0
MYF var_3 C14 C13 O19 HO19 -166.326 20.000 1
MYF CONST_10 C14 C13 C12 C11 0.000 0.000 0
MYF CONST_11 C8 C9 O10 C5 0.000 0.000 0
MYF CONST_12 C9 O10 C5 C4 180.000 0.000 0
MYF CONST_13 O10 C5 C6 C7 0.000 0.000 0
MYF CONST_14 C5 C6 C1 C2 0.000 0.000 0
MYF CONST_15 O10 C5 C4 C3 180.000 0.000 0
MYF CONST_16 C5 C4 C3 C2 0.000 0.000 0
MYF var_4 C4 C3 O20 HO20 -64.924 20.000 1
MYF CONST_17 C4 C3 C2 C1 0.000 0.000 0
MYF CONST_18 C3 C2 C1 O21 180.000 0.000 0
MYF var_5 C2 C1 O21 HO21 -80.708 20.000 1
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
MYF plan-1 C7 0.020
MYF plan-1 O22 0.020
MYF plan-1 C6 0.020
MYF plan-1 C8 0.020
MYF plan-1 O10 0.020
MYF plan-1 C9 0.020
MYF plan-1 C1 0.020
MYF plan-1 C5 0.020
MYF plan-1 C2 0.020
MYF plan-1 C3 0.020
MYF plan-1 C4 0.020
MYF plan-1 O21 0.020
MYF plan-1 H2 0.020
MYF plan-1 O20 0.020
MYF plan-1 H4 0.020
MYF plan-1 C11 0.020
MYF plan-1 H8 0.020
MYF plan-2 C11 0.020
MYF plan-2 C9 0.020
MYF plan-2 C12 0.020
MYF plan-2 C16 0.020
MYF plan-2 C13 0.020
MYF plan-2 C14 0.020
MYF plan-2 C15 0.020
MYF plan-2 H12 0.020
MYF plan-2 O19 0.020
MYF plan-2 O18 0.020
MYF plan-2 O17 0.020
MYF plan-2 H16 0.020
# ------------------------------------------------------
|
