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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
ALR ALR 'ALRESTATIN ' non-polymer 27 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALR
#
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
ALR O27 O OC -0.500 0.000 0.000 0.000
ALR C23 C C 0.000 -1.218 0.120 -0.259
ALR O24 O OC -0.500 -1.722 1.258 -0.388
ALR C7 C CH2 0.000 -2.079 -1.107 -0.417
ALR H71 H H 0.000 -2.061 -1.685 0.510
ALR H72 H H 0.000 -1.693 -1.720 -1.234
ALR N22 N NR6 0.000 -3.455 -0.703 -0.715
ALR C3 C CR6 0.000 -3.821 -0.548 -2.001
ALR O5 O O 0.000 -3.012 -0.743 -2.887
ALR C4 C CR6 0.000 -4.309 -0.506 0.307
ALR O6 O O 0.000 -3.929 -0.662 1.451
ALR C1 C CR66 0.000 -5.696 -0.095 0.047
ALR C16 C CR16 0.000 -6.607 0.125 1.070
ALR H16 H H 0.000 -6.303 -0.001 2.101
ALR C17 C CR16 0.000 -7.910 0.508 0.774
ALR H17 H H 0.000 -8.609 0.674 1.584
ALR C18 C CR16 0.000 -8.330 0.679 -0.514
ALR H18 H H 0.000 -9.351 0.979 -0.715
ALR C9 C CR66 0.000 -7.438 0.465 -1.579
ALR C8 C CR66 0.000 -6.113 0.077 -1.292
ALR C10 C CR16 0.000 -7.822 0.629 -2.922
ALR H10 H H 0.000 -8.835 0.927 -3.162
ALR C11 C CR16 0.000 -6.919 0.412 -3.922
ALR H11 H H 0.000 -7.230 0.542 -4.951
ALR C12 C CR16 0.000 -5.611 0.028 -3.651
ALR H12 H H 0.000 -4.918 -0.138 -4.466
ALR C2 C CR66 0.000 -5.192 -0.144 -2.340
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
ALR O27 n/a C23 START
ALR C23 O27 C7 .
ALR O24 C23 . .
ALR C7 C23 N22 .
ALR H71 C7 . .
ALR H72 C7 . .
ALR N22 C7 C4 .
ALR C3 N22 O5 .
ALR O5 C3 . .
ALR C4 N22 C1 .
ALR O6 C4 . .
ALR C1 C4 C16 .
ALR C16 C1 C17 .
ALR H16 C16 . .
ALR C17 C16 C18 .
ALR H17 C17 . .
ALR C18 C17 C9 .
ALR H18 C18 . .
ALR C9 C18 C10 .
ALR C8 C9 . .
ALR C10 C9 C11 .
ALR H10 C10 . .
ALR C11 C10 C12 .
ALR H11 C11 . .
ALR C12 C11 C2 .
ALR H12 C12 . .
ALR C2 C12 . END
ALR C1 C8 . ADD
ALR C2 C3 . ADD
ALR C2 C8 . 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
ALR C1 C4 single 1.490 0.020
ALR C1 C8 double 1.490 0.020
ALR C16 C1 single 1.390 0.020
ALR C2 C3 single 1.490 0.020
ALR C2 C8 single 1.490 0.020
ALR C2 C12 double 1.390 0.020
ALR O5 C3 double 1.250 0.020
ALR C3 N22 single 1.410 0.020
ALR O6 C4 double 1.250 0.020
ALR C4 N22 single 1.410 0.020
ALR N22 C7 single 1.465 0.020
ALR C7 C23 single 1.510 0.020
ALR H71 C7 single 1.092 0.020
ALR H72 C7 single 1.092 0.020
ALR C8 C9 single 1.490 0.020
ALR C10 C9 single 1.390 0.020
ALR C9 C18 double 1.390 0.020
ALR C11 C10 double 1.390 0.020
ALR H10 C10 single 1.083 0.020
ALR C12 C11 single 1.390 0.020
ALR H11 C11 single 1.083 0.020
ALR H12 C12 single 1.083 0.020
ALR C17 C16 double 1.390 0.020
ALR H16 C16 single 1.083 0.020
ALR C18 C17 single 1.390 0.020
ALR H17 C17 single 1.083 0.020
ALR H18 C18 single 1.083 0.020
ALR O24 C23 deloc 1.250 0.020
ALR C23 O27 deloc 1.250 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
ALR O27 C23 O24 123.000 3.000
ALR O27 C23 C7 118.500 3.000
ALR O24 C23 C7 118.500 3.000
ALR C23 C7 H71 109.470 3.000
ALR C23 C7 H72 109.470 3.000
ALR C23 C7 N22 109.500 3.000
ALR H71 C7 H72 107.900 3.000
ALR H71 C7 N22 109.470 3.000
ALR H72 C7 N22 109.470 3.000
ALR C7 N22 C3 120.000 3.000
ALR C7 N22 C4 120.000 3.000
ALR C3 N22 C4 120.000 3.000
ALR N22 C3 O5 120.000 3.000
ALR N22 C3 C2 120.000 3.000
ALR O5 C3 C2 120.000 3.000
ALR N22 C4 O6 120.000 3.000
ALR N22 C4 C1 120.000 3.000
ALR O6 C4 C1 120.000 3.000
ALR C4 C1 C16 120.000 3.000
ALR C4 C1 C8 120.000 3.000
ALR C16 C1 C8 120.000 3.000
ALR C1 C16 H16 120.000 3.000
ALR C1 C16 C17 120.000 3.000
ALR H16 C16 C17 120.000 3.000
ALR C16 C17 H17 120.000 3.000
ALR C16 C17 C18 120.000 3.000
ALR H17 C17 C18 120.000 3.000
ALR C17 C18 H18 120.000 3.000
ALR C17 C18 C9 120.000 3.000
ALR H18 C18 C9 120.000 3.000
ALR C18 C9 C8 120.000 3.000
ALR C18 C9 C10 120.000 3.000
ALR C8 C9 C10 120.000 3.000
ALR C9 C8 C1 120.000 3.000
ALR C9 C8 C2 120.000 3.000
ALR C1 C8 C2 120.000 3.000
ALR C9 C10 H10 120.000 3.000
ALR C9 C10 C11 120.000 3.000
ALR H10 C10 C11 120.000 3.000
ALR C10 C11 H11 120.000 3.000
ALR C10 C11 C12 120.000 3.000
ALR H11 C11 C12 120.000 3.000
ALR C11 C12 H12 120.000 3.000
ALR C11 C12 C2 120.000 3.000
ALR H12 C12 C2 120.000 3.000
ALR C12 C2 C3 120.000 3.000
ALR C12 C2 C8 120.000 3.000
ALR C3 C2 C8 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
ALR var_1 O27 C23 C7 N22 180.000 20.000 3
ALR var_2 C23 C7 N22 C4 -90.261 20.000 1
ALR CONST_1 C7 N22 C3 O5 0.000 0.000 0
ALR CONST_2 C7 N22 C4 C1 180.000 0.000 0
ALR CONST_3 N22 C4 C1 C16 180.000 0.000 0
ALR CONST_4 C4 C1 C8 C9 180.000 0.000 0
ALR CONST_5 C4 C1 C16 C17 180.000 0.000 0
ALR CONST_6 C1 C16 C17 C18 0.000 0.000 0
ALR CONST_7 C16 C17 C18 C9 0.000 0.000 0
ALR CONST_8 C17 C18 C9 C10 180.000 0.000 0
ALR CONST_9 C18 C9 C8 C1 0.000 0.000 0
ALR CONST_10 C18 C9 C10 C11 180.000 0.000 0
ALR CONST_11 C9 C10 C11 C12 0.000 0.000 0
ALR CONST_12 C10 C11 C12 C2 0.000 0.000 0
ALR CONST_13 C11 C12 C2 C3 180.000 0.000 0
ALR CONST_14 C12 C2 C3 N22 180.000 0.000 0
ALR CONST_15 C12 C2 C8 C9 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
ALR plan-1 C1 0.020
ALR plan-1 C4 0.020
ALR plan-1 C8 0.020
ALR plan-1 C16 0.020
ALR plan-1 C17 0.020
ALR plan-1 C18 0.020
ALR plan-1 O6 0.020
ALR plan-1 N22 0.020
ALR plan-1 C2 0.020
ALR plan-1 C9 0.020
ALR plan-1 C10 0.020
ALR plan-1 C11 0.020
ALR plan-1 H10 0.020
ALR plan-1 C12 0.020
ALR plan-1 H11 0.020
ALR plan-1 H12 0.020
ALR plan-1 H16 0.020
ALR plan-1 H17 0.020
ALR plan-1 H18 0.020
ALR plan-1 C3 0.020
ALR plan-1 C7 0.020
ALR plan-1 O5 0.020
ALR plan-2 C23 0.020
ALR plan-2 C7 0.020
ALR plan-2 O24 0.020
ALR plan-2 O27 0.020
# ------------------------------------------------------
|
