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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
KMP KMP '3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)' non-polymer 31 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KMP
#
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
KMP O13 O O 0.000 0.000 0.000 0.000
KMP C9 C CR6 0.000 -1.140 -0.015 0.437
KMP C3 C CR66 0.000 -1.405 0.041 1.883
KMP C2 C CR6 0.000 -0.359 0.114 2.812
KMP O30 O OH1 0.000 0.931 0.135 2.389
KMP H30 H H 0.000 1.208 1.050 2.248
KMP C10 C CR6 0.000 -2.260 -0.088 -0.430
KMP O27 O OH1 0.000 -2.083 -0.143 -1.777
KMP H27 H H 0.000 -1.137 -0.123 -1.979
KMP C11 C CR6 0.000 -3.516 -0.102 0.098
KMP O12 O O2 0.000 -3.742 -0.046 1.420
KMP C4 C CR66 0.000 -2.740 0.019 2.322
KMP C5 C CR16 0.000 -3.011 0.072 3.681
KMP H5 H H 0.000 -4.036 0.057 4.030
KMP C6 C CR6 0.000 -1.970 0.144 4.593
KMP O29 O OH1 0.000 -2.244 0.195 5.922
KMP H29 H H 0.000 -2.337 1.117 6.196
KMP C1 C CR16 0.000 -0.649 0.165 4.162
KMP H1 H H 0.000 0.155 0.222 4.886
KMP C14 C CR6 0.000 -4.669 -0.179 -0.817
KMP C19 C CR16 0.000 -5.699 -1.091 -0.573
KMP H19 H H 0.000 -5.650 -1.747 0.287
KMP C18 C CR16 0.000 -6.778 -1.154 -1.428
KMP H18 H H 0.000 -7.580 -1.855 -1.234
KMP C17 C CR6 0.000 -6.838 -0.321 -2.537
KMP O24 O OH1 0.000 -7.900 -0.390 -3.380
KMP H24 H H 0.000 -7.715 -1.032 -4.079
KMP C16 C CR16 0.000 -5.817 0.589 -2.783
KMP H16 H H 0.000 -5.870 1.241 -3.646
KMP C15 C CR16 0.000 -4.737 0.663 -1.931
KMP H15 H H 0.000 -3.942 1.372 -2.124
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
KMP O13 n/a C9 START
KMP C9 O13 C10 .
KMP C3 C9 C2 .
KMP C2 C3 O30 .
KMP O30 C2 H30 .
KMP H30 O30 . .
KMP C10 C9 C11 .
KMP O27 C10 H27 .
KMP H27 O27 . .
KMP C11 C10 C14 .
KMP O12 C11 C4 .
KMP C4 O12 C5 .
KMP C5 C4 C6 .
KMP H5 C5 . .
KMP C6 C5 C1 .
KMP O29 C6 H29 .
KMP H29 O29 . .
KMP C1 C6 H1 .
KMP H1 C1 . .
KMP C14 C11 C19 .
KMP C19 C14 C18 .
KMP H19 C19 . .
KMP C18 C19 C17 .
KMP H18 C18 . .
KMP C17 C18 C16 .
KMP O24 C17 H24 .
KMP H24 O24 . .
KMP C16 C17 C15 .
KMP H16 C16 . .
KMP C15 C16 H15 .
KMP H15 C15 . END
KMP C1 C2 . ADD
KMP C3 C4 . ADD
KMP 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
KMP C1 C2 double 1.390 0.020
KMP C1 C6 single 1.390 0.020
KMP H1 C1 single 1.083 0.020
KMP C2 C3 single 1.490 0.020
KMP O30 C2 single 1.362 0.020
KMP C3 C4 double 1.490 0.020
KMP C3 C9 single 1.490 0.020
KMP C5 C4 single 1.390 0.020
KMP C4 O12 single 1.370 0.020
KMP C6 C5 double 1.390 0.020
KMP H5 C5 single 1.083 0.020
KMP O29 C6 single 1.362 0.020
KMP C10 C9 single 1.487 0.020
KMP C9 O13 double 1.250 0.020
KMP C11 C10 double 1.487 0.020
KMP O27 C10 single 1.362 0.020
KMP C14 C11 single 1.487 0.020
KMP O12 C11 single 1.370 0.020
KMP C14 C15 double 1.390 0.020
KMP C19 C14 single 1.390 0.020
KMP C15 C16 single 1.390 0.020
KMP H15 C15 single 1.083 0.020
KMP C16 C17 double 1.390 0.020
KMP H16 C16 single 1.083 0.020
KMP C17 C18 single 1.390 0.020
KMP O24 C17 single 1.362 0.020
KMP C18 C19 double 1.390 0.020
KMP H18 C18 single 1.083 0.020
KMP H19 C19 single 1.083 0.020
KMP H24 O24 single 0.967 0.020
KMP H27 O27 single 0.967 0.020
KMP H29 O29 single 0.967 0.020
KMP H30 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
KMP O13 C9 C3 120.000 3.000
KMP O13 C9 C10 120.000 3.000
KMP C3 C9 C10 120.000 3.000
KMP C9 C3 C2 120.000 3.000
KMP C9 C3 C4 120.000 3.000
KMP C2 C3 C4 120.000 3.000
KMP C3 C2 O30 120.000 3.000
KMP C3 C2 C1 120.000 3.000
KMP O30 C2 C1 120.000 3.000
KMP C2 O30 H30 109.470 3.000
KMP C9 C10 O27 120.000 3.000
KMP C9 C10 C11 120.000 3.000
KMP O27 C10 C11 120.000 3.000
KMP C10 O27 H27 109.470 3.000
KMP C10 C11 O12 120.000 3.000
KMP C10 C11 C14 120.000 3.000
KMP O12 C11 C14 120.000 3.000
KMP C11 O12 C4 120.000 3.000
KMP O12 C4 C5 120.000 3.000
KMP O12 C4 C3 120.000 3.000
KMP C5 C4 C3 120.000 3.000
KMP C4 C5 H5 120.000 3.000
KMP C4 C5 C6 120.000 3.000
KMP H5 C5 C6 120.000 3.000
KMP C5 C6 O29 120.000 3.000
KMP C5 C6 C1 120.000 3.000
KMP O29 C6 C1 120.000 3.000
KMP C6 O29 H29 109.470 3.000
KMP C6 C1 H1 120.000 3.000
KMP C6 C1 C2 120.000 3.000
KMP H1 C1 C2 120.000 3.000
KMP C11 C14 C19 120.000 3.000
KMP C11 C14 C15 120.000 3.000
KMP C19 C14 C15 120.000 3.000
KMP C14 C19 H19 120.000 3.000
KMP C14 C19 C18 120.000 3.000
KMP H19 C19 C18 120.000 3.000
KMP C19 C18 H18 120.000 3.000
KMP C19 C18 C17 120.000 3.000
KMP H18 C18 C17 120.000 3.000
KMP C18 C17 O24 120.000 3.000
KMP C18 C17 C16 120.000 3.000
KMP O24 C17 C16 120.000 3.000
KMP C17 O24 H24 109.470 3.000
KMP C17 C16 H16 120.000 3.000
KMP C17 C16 C15 120.000 3.000
KMP H16 C16 C15 120.000 3.000
KMP C16 C15 H15 120.000 3.000
KMP C16 C15 C14 120.000 3.000
KMP 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
KMP CONST_1 O13 C9 C3 C2 0.000 0.000 0
KMP CONST_2 C9 C3 C4 O12 0.000 0.000 0
KMP CONST_3 C9 C3 C2 O30 0.000 0.000 0
KMP var_1 C3 C2 O30 H30 89.968 20.000 1
KMP CONST_4 O13 C9 C10 C11 180.000 0.000 0
KMP var_2 C9 C10 O27 H27 -0.002 20.000 1
KMP CONST_5 C9 C10 C11 C14 180.000 0.000 0
KMP CONST_6 C10 C11 O12 C4 0.000 0.000 0
KMP CONST_7 C11 O12 C4 C5 180.000 0.000 0
KMP CONST_8 O12 C4 C5 C6 180.000 0.000 0
KMP CONST_9 C4 C5 C6 C1 0.000 0.000 0
KMP var_3 C5 C6 O29 H29 -89.973 20.000 1
KMP CONST_10 C5 C6 C1 C2 0.000 0.000 0
KMP CONST_11 C6 C1 C2 C3 0.000 0.000 0
KMP CONST_12 C10 C11 C14 C19 180.000 0.000 0
KMP CONST_13 C11 C14 C15 C16 180.000 0.000 0
KMP CONST_14 C11 C14 C19 C18 180.000 0.000 0
KMP CONST_15 C14 C19 C18 C17 0.000 0.000 0
KMP CONST_16 C19 C18 C17 C16 0.000 0.000 0
KMP var_4 C18 C17 O24 H24 -90.303 20.000 1
KMP CONST_17 C18 C17 C16 C15 0.000 0.000 0
KMP 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
KMP plan-1 C1 0.020
KMP plan-1 C2 0.020
KMP plan-1 C6 0.020
KMP plan-1 H1 0.020
KMP plan-1 C5 0.020
KMP plan-1 C3 0.020
KMP plan-1 O30 0.020
KMP plan-1 C4 0.020
KMP plan-1 C9 0.020
KMP plan-1 C10 0.020
KMP plan-1 C11 0.020
KMP plan-1 O12 0.020
KMP plan-1 H5 0.020
KMP plan-1 O29 0.020
KMP plan-1 O13 0.020
KMP plan-1 O27 0.020
KMP plan-1 C14 0.020
KMP plan-2 C14 0.020
KMP plan-2 C11 0.020
KMP plan-2 C15 0.020
KMP plan-2 C19 0.020
KMP plan-2 C16 0.020
KMP plan-2 C17 0.020
KMP plan-2 C18 0.020
KMP plan-2 H15 0.020
KMP plan-2 H16 0.020
KMP plan-2 O24 0.020
KMP plan-2 H18 0.020
KMP plan-2 H19 0.020
# ------------------------------------------------------
|
