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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
OPA OPA '2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIE' non-polymer 25 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPA
#
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
OPA O24 O O 0.000 0.000 0.000 0.000
OPA C20 C C 0.000 -0.056 0.031 -1.212
OPA C21 C C 0.000 1.201 0.063 -2.017
OPA O23 O OC -0.500 1.143 0.095 -3.266
OPA O22 O OC -0.500 2.312 0.056 -1.442
OPA N19 N NH1 0.000 -1.253 0.038 -1.831
OPA H19 H H 0.000 -1.300 0.064 -2.839
OPA C14 C CR5 0.000 -2.418 0.009 -1.085
OPA S13 S S2 0.000 -2.590 -0.038 0.638
OPA C3 C CR5 0.000 -4.353 -0.054 0.748
OPA C2 C CH2 0.000 -5.235 -0.086 1.955
OPA H22A H H 0.000 -4.841 0.585 2.721
OPA H21 H H 0.000 -5.283 -1.102 2.353
OPA C15 C CR5 0.000 -3.733 0.015 -1.538
OPA C16 C C 0.000 -4.047 0.058 -2.967
OPA O18 O OC -0.500 -4.192 1.159 -3.544
OPA O17 O OC -0.500 -4.172 -1.006 -3.613
OPA C4 C CR5 0.000 -4.777 -0.026 -0.537
OPA C5 C CH2 0.000 -6.277 -0.034 -0.815
OPA H51 H H 0.000 -6.517 -0.738 -1.614
OPA H52 H H 0.000 -6.622 0.963 -1.094
OPA C6 C CH2 0.000 -6.973 -0.473 0.479
OPA H62 H H 0.000 -6.722 -1.516 0.681
OPA H61 H H 0.000 -8.053 -0.377 0.352
OPA O1 O O2 0.000 -6.548 0.340 1.573
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
OPA O24 n/a C20 START
OPA C20 O24 N19 .
OPA C21 C20 O22 .
OPA O23 C21 . .
OPA O22 C21 . .
OPA N19 C20 C14 .
OPA H19 N19 . .
OPA C14 N19 C15 .
OPA S13 C14 C3 .
OPA C3 S13 C2 .
OPA C2 C3 H21 .
OPA H22A C2 . .
OPA H21 C2 . .
OPA C15 C14 C4 .
OPA C16 C15 O17 .
OPA O18 C16 . .
OPA O17 C16 . .
OPA C4 C15 C5 .
OPA C5 C4 C6 .
OPA H51 C5 . .
OPA H52 C5 . .
OPA C6 C5 O1 .
OPA H62 C6 . .
OPA H61 C6 . .
OPA O1 C6 . END
OPA O1 C2 . ADD
OPA C3 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
OPA O1 C2 single 1.426 0.020
OPA O1 C6 single 1.426 0.020
OPA C2 C3 single 1.510 0.020
OPA H21 C2 single 1.092 0.020
OPA H22A C2 single 1.092 0.020
OPA C3 C4 double 1.490 0.020
OPA C3 S13 single 1.745 0.020
OPA C5 C4 single 1.510 0.020
OPA C4 C15 single 1.490 0.020
OPA C6 C5 single 1.524 0.020
OPA H51 C5 single 1.092 0.020
OPA H52 C5 single 1.092 0.020
OPA H61 C6 single 1.092 0.020
OPA H62 C6 single 1.092 0.020
OPA S13 C14 single 1.745 0.020
OPA C15 C14 double 1.490 0.020
OPA C14 N19 single 1.350 0.020
OPA C16 C15 single 1.490 0.020
OPA O17 C16 deloc 1.250 0.020
OPA O18 C16 deloc 1.250 0.020
OPA N19 C20 single 1.330 0.020
OPA H19 N19 single 1.010 0.020
OPA C21 C20 single 1.460 0.020
OPA C20 O24 double 1.220 0.020
OPA O22 C21 deloc 1.250 0.020
OPA O23 C21 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
OPA O24 C20 C21 120.500 3.000
OPA O24 C20 N19 123.000 3.000
OPA C21 C20 N19 120.000 3.000
OPA C20 C21 O23 120.000 3.000
OPA C20 C21 O22 120.000 3.000
OPA O23 C21 O22 123.000 3.000
OPA C20 N19 H19 120.000 3.000
OPA C20 N19 C14 120.000 3.000
OPA H19 N19 C14 120.000 3.000
OPA N19 C14 S13 108.000 3.000
OPA N19 C14 C15 108.000 3.000
OPA S13 C14 C15 108.000 3.000
OPA C14 S13 C3 99.276 3.000
OPA S13 C3 C2 108.000 3.000
OPA S13 C3 C4 108.000 3.000
OPA C2 C3 C4 126.000 3.000
OPA C3 C2 H22A 109.470 3.000
OPA C3 C2 H21 109.470 3.000
OPA C3 C2 O1 109.500 3.000
OPA H22A C2 H21 107.900 3.000
OPA H22A C2 O1 109.470 3.000
OPA H21 C2 O1 109.470 3.000
OPA C14 C15 C16 117.000 3.000
OPA C14 C15 C4 108.000 3.000
OPA C16 C15 C4 117.000 3.000
OPA C15 C16 O18 120.000 3.000
OPA C15 C16 O17 120.000 3.000
OPA O18 C16 O17 123.000 3.000
OPA C15 C4 C5 126.000 3.000
OPA C15 C4 C3 108.000 3.000
OPA C5 C4 C3 126.000 3.000
OPA C4 C5 H51 109.470 3.000
OPA C4 C5 H52 109.470 3.000
OPA C4 C5 C6 109.470 3.000
OPA H51 C5 H52 107.900 3.000
OPA H51 C5 C6 109.470 3.000
OPA H52 C5 C6 109.470 3.000
OPA C5 C6 H62 109.470 3.000
OPA C5 C6 H61 109.470 3.000
OPA C5 C6 O1 109.470 3.000
OPA H62 C6 H61 107.900 3.000
OPA H62 C6 O1 109.470 3.000
OPA H61 C6 O1 109.470 3.000
OPA C6 O1 C2 111.800 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
OPA var_1 O24 C20 C21 O22 0.023 20.000 1
OPA CONST_1 O24 C20 N19 C14 0.000 0.000 0
OPA var_2 C20 N19 C14 C15 179.718 20.000 1
OPA CONST_2 N19 C14 S13 C3 180.000 0.000 0
OPA CONST_3 C14 S13 C3 C2 180.000 0.000 0
OPA CONST_4 S13 C3 C4 C15 0.000 0.000 0
OPA var_3 S13 C3 C2 O1 150.000 20.000 2
OPA CONST_5 N19 C14 C15 C4 180.000 0.000 0
OPA var_4 C14 C15 C16 O17 89.836 20.000 1
OPA CONST_6 C14 C15 C4 C5 180.000 0.000 0
OPA var_5 C15 C4 C5 C6 150.000 20.000 2
OPA var_6 C4 C5 C6 O1 60.000 20.000 3
OPA var_7 C5 C6 O1 C2 -90.000 20.000 1
OPA var_8 C6 O1 C2 C3 60.000 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
OPA plan-1 C3 0.020
OPA plan-1 C2 0.020
OPA plan-1 C4 0.020
OPA plan-1 S13 0.020
OPA plan-1 C14 0.020
OPA plan-1 C15 0.020
OPA plan-1 C5 0.020
OPA plan-1 N19 0.020
OPA plan-1 C16 0.020
OPA plan-1 H19 0.020
OPA plan-2 C16 0.020
OPA plan-2 C15 0.020
OPA plan-2 O17 0.020
OPA plan-2 O18 0.020
OPA plan-3 N19 0.020
OPA plan-3 C14 0.020
OPA plan-3 C20 0.020
OPA plan-3 H19 0.020
OPA plan-4 C20 0.020
OPA plan-4 N19 0.020
OPA plan-4 C21 0.020
OPA plan-4 O24 0.020
OPA plan-4 H19 0.020
OPA plan-5 C21 0.020
OPA plan-5 C20 0.020
OPA plan-5 O22 0.020
OPA plan-5 O23 0.020
# ------------------------------------------------------
|
