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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
MSR MSR '4-(1H-IMIDAZOL-1-YL)PHENOL ' non-polymer 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSR
#
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
MSR O17 O OH1 0.000 0.000 0.000 0.000
MSR HO17 H H 0.000 -0.265 0.551 0.749
MSR C14 C CR6 0.000 -1.077 -0.222 -0.802
MSR C13 C CR16 0.000 -2.358 0.100 -0.353
MSR H13 H H 0.000 -2.496 0.525 0.633
MSR C15 C CR16 0.000 -0.901 -0.770 -2.072
MSR H15 H H 0.000 0.094 -1.020 -2.421
MSR C16 C CR16 0.000 -2.004 -0.997 -2.894
MSR H16 H H 0.000 -1.867 -1.422 -3.881
MSR C11 C CR6 0.000 -3.285 -0.674 -2.445
MSR C12 C CR16 0.000 -3.462 -0.127 -1.175
MSR H12 H H 0.000 -4.457 0.123 -0.827
MSR N3 N NR5 0.000 -4.381 -0.899 -3.260
MSR C2 C CR15 0.000 -4.362 -1.429 -4.526
MSR H2 H H 0.000 -3.460 -1.737 -5.039
MSR NFE N NRD5 0.000 -5.567 -1.518 -5.042
MSR C5 C CR15 0.000 -6.401 -1.025 -4.070
MSR H5 H H 0.000 -7.477 -0.952 -4.166
MSR C4 C CR15 0.000 -5.691 -0.636 -2.958
MSR H4 H H 0.000 -6.084 -0.213 -2.042
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
MSR O17 n/a C14 START
MSR HO17 O17 . .
MSR C14 O17 C15 .
MSR C13 C14 H13 .
MSR H13 C13 . .
MSR C15 C14 C16 .
MSR H15 C15 . .
MSR C16 C15 C11 .
MSR H16 C16 . .
MSR C11 C16 N3 .
MSR C12 C11 H12 .
MSR H12 C12 . .
MSR N3 C11 C2 .
MSR C2 N3 NFE .
MSR H2 C2 . .
MSR NFE C2 C5 .
MSR C5 NFE C4 .
MSR H5 C5 . .
MSR C4 C5 H4 .
MSR H4 C4 . END
MSR C12 C13 . ADD
MSR N3 C4 . 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
MSR C12 C13 double 1.390 0.020
MSR C12 C11 single 1.390 0.020
MSR H12 C12 single 1.083 0.020
MSR C13 C14 single 1.390 0.020
MSR H13 C13 single 1.083 0.020
MSR C14 O17 single 1.362 0.020
MSR C15 C14 double 1.390 0.020
MSR HO17 O17 single 0.967 0.020
MSR C16 C15 single 1.390 0.020
MSR H15 C15 single 1.083 0.020
MSR C11 C16 double 1.390 0.020
MSR H16 C16 single 1.083 0.020
MSR N3 C11 single 1.337 0.020
MSR N3 C4 single 1.337 0.020
MSR C2 N3 single 1.337 0.020
MSR C4 C5 double 1.380 0.020
MSR H4 C4 single 1.083 0.020
MSR C5 NFE single 1.350 0.020
MSR H5 C5 single 1.083 0.020
MSR NFE C2 double 1.350 0.020
MSR H2 C2 single 1.083 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
MSR HO17 O17 C14 109.470 3.000
MSR O17 C14 C13 120.000 3.000
MSR O17 C14 C15 120.000 3.000
MSR C13 C14 C15 120.000 3.000
MSR C14 C13 H13 120.000 3.000
MSR C14 C13 C12 120.000 3.000
MSR H13 C13 C12 120.000 3.000
MSR C14 C15 H15 120.000 3.000
MSR C14 C15 C16 120.000 3.000
MSR H15 C15 C16 120.000 3.000
MSR C15 C16 H16 120.000 3.000
MSR C15 C16 C11 120.000 3.000
MSR H16 C16 C11 120.000 3.000
MSR C16 C11 C12 120.000 3.000
MSR C16 C11 N3 132.000 3.000
MSR C12 C11 N3 132.000 3.000
MSR C11 C12 H12 120.000 3.000
MSR C11 C12 C13 120.000 3.000
MSR H12 C12 C13 120.000 3.000
MSR C11 N3 C2 108.000 3.000
MSR C11 N3 C4 108.000 3.000
MSR C2 N3 C4 108.000 3.000
MSR N3 C2 H2 126.000 3.000
MSR N3 C2 NFE 108.000 3.000
MSR H2 C2 NFE 126.000 3.000
MSR C2 NFE C5 108.000 3.000
MSR NFE C5 H5 126.000 3.000
MSR NFE C5 C4 108.000 3.000
MSR H5 C5 C4 126.000 3.000
MSR C5 C4 H4 126.000 3.000
MSR C5 C4 N3 108.000 3.000
MSR H4 C4 N3 126.000 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
MSR var_1 HO17 O17 C14 C15 167.708 20.000 1
MSR CONST_1 O17 C14 C13 C12 180.000 0.000 0
MSR CONST_2 O17 C14 C15 C16 180.000 0.000 0
MSR CONST_3 C14 C15 C16 C11 0.000 0.000 0
MSR CONST_4 C15 C16 C11 N3 180.000 0.000 0
MSR CONST_5 C16 C11 C12 C13 0.000 0.000 0
MSR CONST_6 C11 C12 C13 C14 0.000 0.000 0
MSR var_2 C16 C11 N3 C2 -0.009 20.000 1
MSR CONST_7 C11 N3 C4 C5 180.000 0.000 0
MSR CONST_8 C11 N3 C2 NFE 180.000 0.000 0
MSR CONST_9 N3 C2 NFE C5 0.000 0.000 0
MSR CONST_10 C2 NFE C5 C4 0.000 0.000 0
MSR CONST_11 NFE C5 C4 N3 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
MSR plan-1 C12 0.020
MSR plan-1 C13 0.020
MSR plan-1 C11 0.020
MSR plan-1 H12 0.020
MSR plan-1 C14 0.020
MSR plan-1 C15 0.020
MSR plan-1 C16 0.020
MSR plan-1 H13 0.020
MSR plan-1 O17 0.020
MSR plan-1 H15 0.020
MSR plan-1 H16 0.020
MSR plan-1 N3 0.020
MSR plan-2 N3 0.020
MSR plan-2 C11 0.020
MSR plan-2 C4 0.020
MSR plan-2 C2 0.020
MSR plan-2 C5 0.020
MSR plan-2 NFE 0.020
MSR plan-2 H4 0.020
MSR plan-2 H5 0.020
MSR plan-2 H2 0.020
# ------------------------------------------------------
|
