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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
C95 C95 '"4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZO' non-polymer 31 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C95
#
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
C95 O1 O O 0.000 0.000 0.000 0.000
C95 C8 C CR5 0.000 -1.040 0.633 -0.004
C95 N2 N NR15 0.000 -1.065 1.955 -0.010
C95 H3N1 H H 0.000 -0.180 2.502 -0.015
C95 C9 C CR5 0.000 -2.279 2.589 -0.008
C95 N3 N N 0.000 -2.484 3.878 -0.006
C95 H3N2 H H 0.000 -1.740 4.458 -0.007
C95 S1 S S2 0.000 -3.515 1.321 -0.005
C95 C7 C CR5 0.000 -2.351 -0.019 -0.007
C95 C6 C C1 0.000 -2.619 -1.356 -0.006
C95 H6 H H 0.000 -1.810 -2.067 -0.007
C95 C1 C CR5 0.000 -3.957 -1.808 -0.003
C95 O2 O O2 0.000 -5.056 -1.027 -0.001
C95 C2 C CR15 0.000 -4.366 -3.130 0.002
C95 H2 H H 0.000 -3.726 -4.004 0.003
C95 C3 C CR15 0.000 -5.763 -3.121 0.007
C95 HA H H 0.000 -6.412 -3.988 0.014
C95 C4 C CR5 0.000 -6.157 -1.802 0.001
C95 C13 C CR6 0.000 -7.549 -1.319 0.004
C95 C14 C CR16 0.000 -7.814 0.054 0.004
C95 H14 H H 0.000 -6.995 0.763 0.003
C95 C15 C CR16 0.000 -9.104 0.502 0.005
C95 H15 H H 0.000 -9.308 1.565 0.004
C95 C18 C CR16 0.000 -8.608 -2.235 0.006
C95 H18 H H 0.000 -8.403 -3.299 0.007
C95 C17 C CR16 0.000 -9.897 -1.788 0.007
C95 H17 H H 0.000 -10.716 -2.498 0.008
C95 C16 C CR6 0.000 -10.162 -0.415 0.007
C95 C19 C C 0.000 -11.555 0.068 0.015
C95 O4 O OC -0.500 -11.791 1.296 0.020
C95 O3 O OC -0.500 -12.501 -0.751 0.017
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
C95 O1 n/a C8 START
C95 C8 O1 C7 .
C95 N2 C8 C9 .
C95 H3N1 N2 . .
C95 C9 N2 S1 .
C95 N3 C9 H3N2 .
C95 H3N2 N3 . .
C95 S1 C9 . .
C95 C7 C8 C6 .
C95 C6 C7 C1 .
C95 H6 C6 . .
C95 C1 C6 C2 .
C95 O2 C1 . .
C95 C2 C1 C3 .
C95 H2 C2 . .
C95 C3 C2 C4 .
C95 HA C3 . .
C95 C4 C3 C13 .
C95 C13 C4 C18 .
C95 C14 C13 C15 .
C95 H14 C14 . .
C95 C15 C14 H15 .
C95 H15 C15 . .
C95 C18 C13 C17 .
C95 H18 C18 . .
C95 C17 C18 C16 .
C95 H17 C17 . .
C95 C16 C17 C19 .
C95 C19 C16 O3 .
C95 O4 C19 . .
C95 O3 C19 . END
C95 C16 C15 . ADD
C95 C4 O2 . ADD
C95 C7 S1 . 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
C95 C16 C15 single 1.390 0.020
C95 C15 C14 double 1.390 0.020
C95 C14 C13 single 1.390 0.020
C95 C18 C13 double 1.390 0.020
C95 C16 C17 double 1.390 0.020
C95 C17 C18 single 1.390 0.020
C95 C13 C4 single 1.490 0.020
C95 C4 O2 single 1.370 0.020
C95 C4 C3 double 1.387 0.020
C95 C3 C2 single 1.380 0.020
C95 O2 C1 single 1.370 0.020
C95 C2 C1 double 1.387 0.020
C95 C1 C6 single 1.483 0.020
C95 C6 C7 double 1.483 0.020
C95 C7 S1 single 1.745 0.020
C95 S1 C9 single 1.745 0.020
C95 N3 C9 double 1.365 0.020
C95 C9 N2 single 1.340 0.020
C95 O4 C19 deloc 1.250 0.020
C95 O3 C19 deloc 1.250 0.020
C95 C19 C16 single 1.500 0.020
C95 C7 C8 single 1.490 0.020
C95 N2 C8 single 1.340 0.020
C95 C8 O1 double 1.285 0.020
C95 H15 C15 single 1.083 0.020
C95 H17 C17 single 1.083 0.020
C95 H14 C14 single 1.083 0.020
C95 H18 C18 single 1.083 0.020
C95 HA C3 single 1.083 0.020
C95 H2 C2 single 1.083 0.020
C95 H6 C6 single 1.077 0.020
C95 H3N1 N2 single 1.040 0.020
C95 H3N2 N3 single 0.954 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
C95 O1 C8 N2 108.000 3.000
C95 O1 C8 C7 108.000 3.000
C95 N2 C8 C7 108.000 3.000
C95 C8 N2 H3N1 126.000 3.000
C95 C8 N2 C9 108.000 3.000
C95 H3N1 N2 C9 126.000 3.000
C95 N2 C9 N3 108.000 3.000
C95 N2 C9 S1 108.000 3.000
C95 N3 C9 S1 108.000 3.000
C95 C9 N3 H3N2 120.000 3.000
C95 C9 S1 C7 94.753 3.000
C95 C8 C7 C6 117.000 3.000
C95 C8 C7 S1 108.000 3.000
C95 C6 C7 S1 108.000 3.000
C95 C7 C6 H6 120.000 3.000
C95 C7 C6 C1 120.000 3.000
C95 H6 C6 C1 120.000 3.000
C95 C6 C1 O2 108.000 3.000
C95 C6 C1 C2 108.000 3.000
C95 O2 C1 C2 108.000 3.000
C95 C1 O2 C4 108.000 3.000
C95 C1 C2 H2 126.000 3.000
C95 C1 C2 C3 108.000 3.000
C95 H2 C2 C3 126.000 3.000
C95 C2 C3 HA 126.000 3.000
C95 C2 C3 C4 108.000 3.000
C95 HA C3 C4 126.000 3.000
C95 C3 C4 C13 126.000 3.000
C95 C3 C4 O2 108.000 3.000
C95 C13 C4 O2 126.000 3.000
C95 C4 C13 C14 120.000 3.000
C95 C4 C13 C18 120.000 3.000
C95 C14 C13 C18 120.000 3.000
C95 C13 C14 H14 120.000 3.000
C95 C13 C14 C15 120.000 3.000
C95 H14 C14 C15 120.000 3.000
C95 C14 C15 H15 120.000 3.000
C95 C14 C15 C16 120.000 3.000
C95 H15 C15 C16 120.000 3.000
C95 C13 C18 H18 120.000 3.000
C95 C13 C18 C17 120.000 3.000
C95 H18 C18 C17 120.000 3.000
C95 C18 C17 H17 120.000 3.000
C95 C18 C17 C16 120.000 3.000
C95 H17 C17 C16 120.000 3.000
C95 C17 C16 C19 120.000 3.000
C95 C17 C16 C15 120.000 3.000
C95 C19 C16 C15 120.000 3.000
C95 C16 C19 O4 120.000 3.000
C95 C16 C19 O3 120.000 3.000
C95 O4 C19 O3 123.000 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
C95 CONST_1 O1 C8 N2 C9 180.000 0.000 0
C95 CONST_2 C8 N2 C9 S1 0.000 0.000 0
C95 CONST_3 N2 C9 N3 H3N2 0.116 0.000 0
C95 CONST_4 N2 C9 S1 C7 0.000 0.000 0
C95 CONST_5 O1 C8 C7 C6 0.000 0.000 0
C95 CONST_6 C8 C7 S1 C9 0.000 0.000 0
C95 CONST_7 C8 C7 C6 C1 179.752 0.000 0
C95 var_1 C7 C6 C1 C2 -179.796 20.000 1
C95 CONST_8 C6 C1 O2 C4 180.000 0.000 0
C95 CONST_9 C6 C1 C2 C3 180.000 0.000 0
C95 CONST_10 C1 C2 C3 C4 0.000 0.000 0
C95 CONST_11 C2 C3 C4 C13 180.000 0.000 0
C95 CONST_12 C3 C4 O2 C1 0.000 0.000 0
C95 var_2 C3 C4 C13 C18 -0.308 20.000 1
C95 CONST_13 C4 C13 C14 C15 180.000 0.000 0
C95 CONST_14 C13 C14 C15 C16 0.000 0.000 0
C95 CONST_15 C4 C13 C18 C17 180.000 0.000 0
C95 CONST_16 C13 C18 C17 C16 0.000 0.000 0
C95 CONST_17 C18 C17 C16 C19 180.000 0.000 0
C95 CONST_18 C17 C16 C15 C14 0.000 0.000 0
C95 var_3 C17 C16 C19 O3 -0.225 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
C95 plan-1 C16 0.020
C95 plan-1 C15 0.020
C95 plan-1 C17 0.020
C95 plan-1 C19 0.020
C95 plan-1 C14 0.020
C95 plan-1 C13 0.020
C95 plan-1 C18 0.020
C95 plan-1 H15 0.020
C95 plan-1 H14 0.020
C95 plan-1 C4 0.020
C95 plan-1 H18 0.020
C95 plan-1 H17 0.020
C95 plan-2 C4 0.020
C95 plan-2 C13 0.020
C95 plan-2 O2 0.020
C95 plan-2 C3 0.020
C95 plan-2 C2 0.020
C95 plan-2 C1 0.020
C95 plan-2 HA 0.020
C95 plan-2 H2 0.020
C95 plan-2 C6 0.020
C95 plan-2 H6 0.020
C95 plan-3 C6 0.020
C95 plan-3 C1 0.020
C95 plan-3 C7 0.020
C95 plan-3 H6 0.020
C95 plan-3 S1 0.020
C95 plan-3 C8 0.020
C95 plan-3 C9 0.020
C95 plan-3 N2 0.020
C95 plan-3 N3 0.020
C95 plan-3 H3N2 0.020
C95 plan-3 H3N1 0.020
C95 plan-3 O1 0.020
C95 plan-4 C19 0.020
C95 plan-4 O4 0.020
C95 plan-4 O3 0.020
C95 plan-4 C16 0.020
# ------------------------------------------------------
|
