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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
C75 C75 '4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOL' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C75
#
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
C75 O1 O O 0.000 0.000 0.000 0.000
C75 C8 C CR5 0.000 -1.019 -0.666 -0.019
C75 N2 N NR15 0.000 -0.999 -1.988 -0.017
C75 H2N H H 0.000 -0.097 -2.505 0.008
C75 C9 C CR5 0.000 -2.191 -2.663 -0.047
C75 N3 N N 0.000 -2.355 -3.958 -0.054
C75 H3N H H 0.000 -3.231 -4.306 -0.076
C75 S1 S S2 0.000 -3.469 -1.435 -0.073
C75 C7 C CR5 0.000 -2.349 -0.059 -0.042
C75 C6 C C1 0.000 -2.660 1.269 -0.046
C75 HA H H 0.000 -1.874 2.006 -0.025
C75 C1 C CR5 0.000 -4.011 1.678 -0.075
C75 O2 O O2 0.000 -5.086 0.863 -0.102
C75 C2 C CR15 0.000 -4.465 2.985 -0.085
C75 H2 H H 0.000 -3.855 3.880 -0.069
C75 C3 C CR15 0.000 -5.861 2.927 -0.119
C75 H3 H H 0.000 -6.540 3.771 -0.138
C75 C4 C CR5 0.000 -6.208 1.605 -0.125
C75 C13 C CR6 0.000 -7.587 1.080 -0.158
C75 C14 C CR16 0.000 -7.812 -0.299 -0.166
C75 H14 H H 0.000 -6.974 -0.986 -0.149
C75 C15 C CR16 0.000 -9.102 -0.784 -0.196
C75 H15 H H 0.000 -9.278 -1.852 -0.203
C75 C18 C CR16 0.000 -8.673 1.958 -0.179
C75 H18 H H 0.000 -8.506 3.028 -0.167
C75 C17 C CR16 0.000 -9.958 1.459 -0.215
C75 H17 H H 0.000 -10.801 2.138 -0.241
C75 C16 C CR6 0.000 -10.173 0.092 -0.218
C75 S2 S ST 0.000 -11.819 -0.536 -0.255
C75 O4 O OS 0.000 -11.736 -1.845 -0.802
C75 O3 O OS 0.000 -12.628 0.490 -0.815
C75 N6 N NH1 0.000 -12.312 -0.715 1.316
C75 H6 H H 0.000 -12.508 -1.636 1.682
C75 C61 C CH3 0.000 -12.464 0.462 2.175
C75 H613 H H 0.000 -11.535 0.967 2.256
C75 H612 H H 0.000 -13.184 1.119 1.756
C75 H611 H H 0.000 -12.785 0.161 3.140
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
C75 O1 n/a C8 START
C75 C8 O1 C7 .
C75 N2 C8 C9 .
C75 H2N N2 . .
C75 C9 N2 S1 .
C75 N3 C9 H3N .
C75 H3N N3 . .
C75 S1 C9 . .
C75 C7 C8 C6 .
C75 C6 C7 C1 .
C75 HA C6 . .
C75 C1 C6 C2 .
C75 O2 C1 . .
C75 C2 C1 C3 .
C75 H2 C2 . .
C75 C3 C2 C4 .
C75 H3 C3 . .
C75 C4 C3 C13 .
C75 C13 C4 C18 .
C75 C14 C13 C15 .
C75 H14 C14 . .
C75 C15 C14 H15 .
C75 H15 C15 . .
C75 C18 C13 C17 .
C75 H18 C18 . .
C75 C17 C18 C16 .
C75 H17 C17 . .
C75 C16 C17 S2 .
C75 S2 C16 N6 .
C75 O4 S2 . .
C75 O3 S2 . .
C75 N6 S2 C61 .
C75 H6 N6 . .
C75 C61 N6 H611 .
C75 H613 C61 . .
C75 H612 C61 . .
C75 H611 C61 . END
C75 C16 C15 . ADD
C75 C4 O2 . ADD
C75 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
C75 O4 S2 double 1.436 0.020
C75 O3 S2 double 1.436 0.020
C75 N6 S2 single 1.600 0.020
C75 C61 N6 single 1.450 0.020
C75 S2 C16 single 1.595 0.020
C75 C16 C15 single 1.390 0.020
C75 C15 C14 double 1.390 0.020
C75 C14 C13 single 1.390 0.020
C75 C18 C13 double 1.390 0.020
C75 C16 C17 double 1.390 0.020
C75 C17 C18 single 1.390 0.020
C75 C13 C4 single 1.490 0.020
C75 C4 O2 single 1.370 0.020
C75 C4 C3 double 1.387 0.020
C75 C3 C2 single 1.380 0.020
C75 O2 C1 single 1.370 0.020
C75 C2 C1 double 1.387 0.020
C75 C1 C6 single 1.483 0.020
C75 C6 C7 double 1.483 0.020
C75 C7 S1 single 1.745 0.020
C75 S1 C9 single 1.745 0.020
C75 N3 C9 double 1.365 0.020
C75 C9 N2 single 1.340 0.020
C75 C7 C8 single 1.490 0.020
C75 N2 C8 single 1.340 0.020
C75 C8 O1 double 1.285 0.020
C75 H6 N6 single 1.010 0.020
C75 H611 C61 single 1.059 0.020
C75 H612 C61 single 1.059 0.020
C75 H613 C61 single 1.059 0.020
C75 H15 C15 single 1.083 0.020
C75 H17 C17 single 1.083 0.020
C75 H14 C14 single 1.083 0.020
C75 H18 C18 single 1.083 0.020
C75 H3 C3 single 1.083 0.020
C75 H2 C2 single 1.083 0.020
C75 HA C6 single 1.077 0.020
C75 H3N N3 single 0.954 0.020
C75 H2N N2 single 1.040 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
C75 O1 C8 N2 108.000 3.000
C75 O1 C8 C7 108.000 3.000
C75 N2 C8 C7 108.000 3.000
C75 C8 N2 H2N 126.000 3.000
C75 C8 N2 C9 108.000 3.000
C75 H2N N2 C9 126.000 3.000
C75 N2 C9 N3 108.000 3.000
C75 N2 C9 S1 108.000 3.000
C75 N3 C9 S1 108.000 3.000
C75 C9 N3 H3N 120.000 3.000
C75 C9 S1 C7 94.716 3.000
C75 C8 C7 C6 117.000 3.000
C75 C8 C7 S1 108.000 3.000
C75 C6 C7 S1 108.000 3.000
C75 C7 C6 HA 120.000 3.000
C75 C7 C6 C1 120.000 3.000
C75 HA C6 C1 120.000 3.000
C75 C6 C1 O2 108.000 3.000
C75 C6 C1 C2 108.000 3.000
C75 O2 C1 C2 108.000 3.000
C75 C1 O2 C4 108.000 3.000
C75 C1 C2 H2 126.000 3.000
C75 C1 C2 C3 108.000 3.000
C75 H2 C2 C3 126.000 3.000
C75 C2 C3 H3 126.000 3.000
C75 C2 C3 C4 108.000 3.000
C75 H3 C3 C4 126.000 3.000
C75 C3 C4 C13 126.000 3.000
C75 C3 C4 O2 108.000 3.000
C75 C13 C4 O2 126.000 3.000
C75 C4 C13 C14 120.000 3.000
C75 C4 C13 C18 120.000 3.000
C75 C14 C13 C18 120.000 3.000
C75 C13 C14 H14 120.000 3.000
C75 C13 C14 C15 120.000 3.000
C75 H14 C14 C15 120.000 3.000
C75 C14 C15 H15 120.000 3.000
C75 C14 C15 C16 120.000 3.000
C75 H15 C15 C16 120.000 3.000
C75 C13 C18 H18 120.000 3.000
C75 C13 C18 C17 120.000 3.000
C75 H18 C18 C17 120.000 3.000
C75 C18 C17 H17 120.000 3.000
C75 C18 C17 C16 120.000 3.000
C75 H17 C17 C16 120.000 3.000
C75 C17 C16 S2 120.000 3.000
C75 C17 C16 C15 120.000 3.000
C75 S2 C16 C15 120.000 3.000
C75 C16 S2 O4 109.500 3.000
C75 C16 S2 O3 109.500 3.000
C75 C16 S2 N6 109.500 3.000
C75 O4 S2 O3 109.500 3.000
C75 O4 S2 N6 109.500 3.000
C75 O3 S2 N6 109.500 3.000
C75 S2 N6 H6 120.000 3.000
C75 S2 N6 C61 120.000 3.000
C75 H6 N6 C61 118.500 3.000
C75 N6 C61 H613 109.470 3.000
C75 N6 C61 H612 109.470 3.000
C75 N6 C61 H611 109.470 3.000
C75 H613 C61 H612 109.470 3.000
C75 H613 C61 H611 109.470 3.000
C75 H612 C61 H611 109.470 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
C75 CONST_1 O1 C8 N2 C9 180.000 0.000 0
C75 CONST_2 C8 N2 C9 S1 0.000 0.000 0
C75 CONST_3 N2 C9 N3 H3N -179.986 0.000 0
C75 CONST_4 N2 C9 S1 C7 0.000 0.000 0
C75 CONST_5 O1 C8 C7 C6 0.000 0.000 0
C75 CONST_6 C8 C7 S1 C9 0.000 0.000 0
C75 CONST_7 C8 C7 C6 C1 179.712 0.000 0
C75 var_1 C7 C6 C1 C2 -179.848 20.000 1
C75 CONST_8 C6 C1 O2 C4 180.000 0.000 0
C75 CONST_9 C6 C1 C2 C3 180.000 0.000 0
C75 CONST_10 C1 C2 C3 C4 0.000 0.000 0
C75 CONST_11 C2 C3 C4 C13 180.000 0.000 0
C75 CONST_12 C3 C4 O2 C1 0.000 0.000 0
C75 var_2 C3 C4 C13 C18 -0.313 20.000 1
C75 CONST_13 C4 C13 C14 C15 180.000 0.000 0
C75 CONST_14 C13 C14 C15 C16 0.000 0.000 0
C75 CONST_15 C4 C13 C18 C17 180.000 0.000 0
C75 CONST_16 C13 C18 C17 C16 0.000 0.000 0
C75 CONST_17 C18 C17 C16 S2 180.000 0.000 0
C75 CONST_18 C17 C16 C15 C14 0.000 0.000 0
C75 var_3 C17 C16 S2 N6 -90.266 20.000 1
C75 var_4 C16 S2 N6 C61 64.957 20.000 1
C75 var_5 S2 N6 C61 H611 179.988 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
C75 chir_01 S2 O4 O3 N6 negativ
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
C75 plan-1 N6 0.020
C75 plan-1 S2 0.020
C75 plan-1 C61 0.020
C75 plan-1 H6 0.020
C75 plan-2 C16 0.020
C75 plan-2 S2 0.020
C75 plan-2 C15 0.020
C75 plan-2 C17 0.020
C75 plan-2 C14 0.020
C75 plan-2 C13 0.020
C75 plan-2 C18 0.020
C75 plan-2 H15 0.020
C75 plan-2 H14 0.020
C75 plan-2 C4 0.020
C75 plan-2 H18 0.020
C75 plan-2 H17 0.020
C75 plan-3 C4 0.020
C75 plan-3 C13 0.020
C75 plan-3 O2 0.020
C75 plan-3 C3 0.020
C75 plan-3 C2 0.020
C75 plan-3 C1 0.020
C75 plan-3 H3 0.020
C75 plan-3 H2 0.020
C75 plan-3 C6 0.020
C75 plan-3 HA 0.020
C75 plan-4 C6 0.020
C75 plan-4 C1 0.020
C75 plan-4 C7 0.020
C75 plan-4 HA 0.020
C75 plan-4 S1 0.020
C75 plan-4 C8 0.020
C75 plan-4 C9 0.020
C75 plan-4 N2 0.020
C75 plan-4 N3 0.020
C75 plan-4 H3N 0.020
C75 plan-4 H2N 0.020
C75 plan-4 O1 0.020
# ------------------------------------------------------
|
