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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
CSC CSC '4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5' non-polymer 48 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSC
#
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
CSC O2 O O -0.500 0.000 0.000 0.000
CSC C1 C C 0.000 0.076 -0.740 1.005
CSC C20 C CH3 0.000 1.273 -0.812 1.906
CSC H203 H H 0.000 2.011 -0.132 1.566
CSC H202 H H 0.000 0.988 -0.558 2.893
CSC H201 H H 0.000 1.666 -1.795 1.893
CSC O1 O O2 -0.500 -0.815 -1.520 1.409
CSC "C3'" C CH2 0.000 -2.091 -1.626 0.687
CSC "H3'1" H H 0.000 -1.861 -1.933 -0.336
CSC "H3'2" H H 0.000 -2.542 -0.632 0.675
CSC C3 C C 0.000 -3.055 -2.611 1.305
CSC C2 C CH2 0.000 -2.481 -4.026 1.343
CSC H12 H H 0.000 -1.783 -4.063 2.182
CSC H11 H H 0.000 -1.934 -4.171 0.409
CSC C4 C C 0.000 -4.289 -2.294 1.763
CSC "C4'" C C 0.000 -4.864 -0.956 1.560
CSC O4B O OC -0.500 -5.551 -0.629 0.567
CSC O4A O OC -0.500 -4.555 -0.221 2.524
CSC N5 N N 0.000 -5.074 -3.216 2.378
CSC C8 C C 0.000 -6.366 -3.377 2.740
CSC O9 O O 0.000 -7.343 -2.668 2.711
CSC C7 C CH1 0.000 -6.066 -4.857 3.096
CSC H7 H H 0.000 -6.286 -5.087 4.148
CSC C6 C CH1 0.000 -4.588 -4.490 2.874
CSC H6 H H 0.000 -4.002 -4.415 3.800
CSC S1 S S2 0.000 -3.731 -5.343 1.530
CSC N10 N NH1 0.000 -6.694 -5.815 2.170
CSC H10 H H 0.000 -6.102 -6.361 1.560
CSC C11 C C 0.000 -8.066 -5.997 2.105
CSC O12 O O 0.000 -8.893 -5.398 2.790
CSC C13 C CH2 0.000 -8.483 -7.032 1.077
CSC H131 H H 0.000 -8.006 -7.978 1.343
CSC H132 H H 0.000 -8.116 -6.702 0.103
CSC C14 C CH2 0.000 -9.998 -7.223 1.014
CSC H141 H H 0.000 -10.453 -6.251 0.812
CSC H142 H H 0.000 -10.334 -7.585 1.988
CSC C15 C CH2 0.000 -10.413 -8.222 -0.077
CSC H151 H H 0.000 -9.879 -9.152 0.129
CSC H152 H H 0.000 -10.069 -7.809 -1.028
CSC C16 C CH1 0.000 -11.919 -8.501 -0.153
CSC H16 H H 0.000 -12.243 -8.885 0.824
CSC N17 N NT3 1.000 -12.647 -7.225 -0.411
CSC H173 H H 0.000 -12.009 -6.548 -0.860
CSC H172 H H 0.000 -13.451 -7.407 -1.035
CSC H171 H H 0.000 -12.988 -6.835 0.483
CSC C18 C C 0.000 -12.275 -9.531 -1.203
CSC O19 O OC -0.500 -12.990 -9.314 -2.207
CSC O20 O OC -0.500 -11.765 -10.648 -0.960
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
CSC O2 n/a C1 START
CSC C1 O2 O1 .
CSC C20 C1 H201 .
CSC H203 C20 . .
CSC H202 C20 . .
CSC H201 C20 . .
CSC O1 C1 "C3'" .
CSC "C3'" O1 C3 .
CSC "H3'1" "C3'" . .
CSC "H3'2" "C3'" . .
CSC C3 "C3'" C4 .
CSC C2 C3 H11 .
CSC H12 C2 . .
CSC H11 C2 . .
CSC C4 C3 N5 .
CSC "C4'" C4 O4A .
CSC O4B "C4'" . .
CSC O4A "C4'" . .
CSC N5 C4 C8 .
CSC C8 N5 C7 .
CSC O9 C8 . .
CSC C7 C8 N10 .
CSC H7 C7 . .
CSC C6 C7 S1 .
CSC H6 C6 . .
CSC S1 C6 . .
CSC N10 C7 C11 .
CSC H10 N10 . .
CSC C11 N10 C13 .
CSC O12 C11 . .
CSC C13 C11 C14 .
CSC H131 C13 . .
CSC H132 C13 . .
CSC C14 C13 C15 .
CSC H141 C14 . .
CSC H142 C14 . .
CSC C15 C14 C16 .
CSC H151 C15 . .
CSC H152 C15 . .
CSC C16 C15 C18 .
CSC H16 C16 . .
CSC N17 C16 H171 .
CSC H173 N17 . .
CSC H172 N17 . .
CSC H171 N17 . .
CSC C18 C16 O20 .
CSC O19 C18 . .
CSC O20 C18 . END
CSC S1 C2 . ADD
CSC N5 C6 . 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
CSC S1 C2 single 1.762 0.020
CSC S1 C6 single 1.765 0.020
CSC C2 C3 single 1.510 0.020
CSC H11 C2 single 1.092 0.020
CSC H12 C2 single 1.092 0.020
CSC C3 "C3'" single 1.510 0.020
CSC C4 C3 double 1.330 0.020
CSC "C3'" O1 single 1.426 0.020
CSC "H3'1" "C3'" single 1.092 0.020
CSC "H3'2" "C3'" single 1.092 0.020
CSC "C4'" C4 single 1.460 0.020
CSC N5 C4 single 1.330 0.020
CSC O4A "C4'" deloc 1.250 0.020
CSC O4B "C4'" deloc 1.250 0.020
CSC N5 C6 single 1.455 0.020
CSC C8 N5 single 1.330 0.020
CSC C6 C7 single 1.524 0.020
CSC H6 C6 single 1.099 0.020
CSC C7 C8 single 1.500 0.020
CSC N10 C7 single 1.450 0.020
CSC H7 C7 single 1.099 0.020
CSC O9 C8 double 1.220 0.020
CSC C11 N10 single 1.330 0.020
CSC H10 N10 single 1.010 0.020
CSC O12 C11 double 1.220 0.020
CSC C13 C11 single 1.510 0.020
CSC C14 C13 single 1.524 0.020
CSC H131 C13 single 1.092 0.020
CSC H132 C13 single 1.092 0.020
CSC C15 C14 single 1.524 0.020
CSC H141 C14 single 1.092 0.020
CSC H142 C14 single 1.092 0.020
CSC C16 C15 single 1.524 0.020
CSC H151 C15 single 1.092 0.020
CSC H152 C15 single 1.092 0.020
CSC N17 C16 single 1.488 0.020
CSC C18 C16 single 1.500 0.020
CSC H16 C16 single 1.099 0.020
CSC H171 N17 single 1.033 0.020
CSC H172 N17 single 1.033 0.020
CSC H173 N17 single 1.033 0.020
CSC O19 C18 deloc 1.250 0.020
CSC O20 C18 deloc 1.250 0.020
CSC O1 C1 deloc 1.454 0.020
CSC C1 O2 deloc 1.220 0.020
CSC C20 C1 single 1.500 0.020
CSC H201 C20 single 1.059 0.020
CSC H202 C20 single 1.059 0.020
CSC H203 C20 single 1.059 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
CSC O2 C1 C20 123.000 3.000
CSC O2 C1 O1 119.000 3.000
CSC C20 C1 O1 120.000 3.000
CSC C1 C20 H203 109.470 3.000
CSC C1 C20 H202 109.470 3.000
CSC C1 C20 H201 109.470 3.000
CSC H203 C20 H202 109.470 3.000
CSC H203 C20 H201 109.470 3.000
CSC H202 C20 H201 109.470 3.000
CSC C1 O1 "C3'" 120.000 3.000
CSC O1 "C3'" "H3'1" 109.470 3.000
CSC O1 "C3'" "H3'2" 109.470 3.000
CSC O1 "C3'" C3 109.470 3.000
CSC "H3'1" "C3'" "H3'2" 107.900 3.000
CSC "H3'1" "C3'" C3 109.470 3.000
CSC "H3'2" "C3'" C3 109.470 3.000
CSC "C3'" C3 C2 120.000 3.000
CSC "C3'" C3 C4 120.000 3.000
CSC C2 C3 C4 120.000 3.000
CSC C3 C2 H12 109.470 3.000
CSC C3 C2 H11 109.470 3.000
CSC C3 C2 S1 109.500 3.000
CSC H12 C2 H11 107.900 3.000
CSC H12 C2 S1 109.500 3.000
CSC H11 C2 S1 109.500 3.000
CSC C3 C4 "C4'" 120.000 3.000
CSC C3 C4 N5 116.500 3.000
CSC "C4'" C4 N5 116.500 3.000
CSC C4 "C4'" O4B 120.000 3.000
CSC C4 "C4'" O4A 120.000 3.000
CSC O4B "C4'" O4A 123.000 3.000
CSC C4 N5 C8 120.000 3.000
CSC C4 N5 C6 121.000 3.000
CSC C8 N5 C6 121.000 3.000
CSC N5 C8 O9 123.000 3.000
CSC N5 C8 C7 116.500 3.000
CSC O9 C8 C7 120.500 3.000
CSC C8 C7 H7 108.810 3.000
CSC C8 C7 C6 109.470 3.000
CSC C8 C7 N10 111.600 3.000
CSC H7 C7 C6 108.340 3.000
CSC H7 C7 N10 108.550 3.000
CSC C6 C7 N10 110.000 3.000
CSC C7 C6 H6 108.340 3.000
CSC C7 C6 S1 109.500 3.000
CSC C7 C6 N5 105.000 3.000
CSC H6 C6 S1 109.500 3.000
CSC H6 C6 N5 109.470 3.000
CSC S1 C6 N5 109.500 3.000
CSC C6 S1 C2 93.451 3.000
CSC C7 N10 H10 118.500 3.000
CSC C7 N10 C11 121.500 3.000
CSC H10 N10 C11 120.000 3.000
CSC N10 C11 O12 123.000 3.000
CSC N10 C11 C13 116.500 3.000
CSC O12 C11 C13 120.500 3.000
CSC C11 C13 H131 109.470 3.000
CSC C11 C13 H132 109.470 3.000
CSC C11 C13 C14 109.470 3.000
CSC H131 C13 H132 107.900 3.000
CSC H131 C13 C14 109.470 3.000
CSC H132 C13 C14 109.470 3.000
CSC C13 C14 H141 109.470 3.000
CSC C13 C14 H142 109.470 3.000
CSC C13 C14 C15 111.000 3.000
CSC H141 C14 H142 107.900 3.000
CSC H141 C14 C15 109.470 3.000
CSC H142 C14 C15 109.470 3.000
CSC C14 C15 H151 109.470 3.000
CSC C14 C15 H152 109.470 3.000
CSC C14 C15 C16 111.000 3.000
CSC H151 C15 H152 107.900 3.000
CSC H151 C15 C16 109.470 3.000
CSC H152 C15 C16 109.470 3.000
CSC C15 C16 H16 108.340 3.000
CSC C15 C16 N17 110.000 3.000
CSC C15 C16 C18 109.470 3.000
CSC H16 C16 N17 108.550 3.000
CSC H16 C16 C18 108.810 3.000
CSC N17 C16 C18 111.600 3.000
CSC C16 N17 H173 109.470 3.000
CSC C16 N17 H172 109.470 3.000
CSC C16 N17 H171 109.470 3.000
CSC H173 N17 H172 109.470 3.000
CSC H173 N17 H171 109.470 3.000
CSC H172 N17 H171 109.470 3.000
CSC C16 C18 O19 118.500 3.000
CSC C16 C18 O20 118.500 3.000
CSC O19 C18 O20 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
CSC var_1 O2 C1 C20 H201 -118.803 20.000 1
CSC var_2 O2 C1 O1 "C3'" -0.006 20.000 1
CSC var_3 C1 O1 "C3'" C3 179.979 20.000 1
CSC var_4 O1 "C3'" C3 C4 120.321 20.000 3
CSC var_5 "C3'" C3 C2 S1 -150.000 20.000 3
CSC var_6 "C3'" C3 C4 N5 180.000 20.000 1
CSC var_7 C3 C4 "C4'" O4A -89.992 20.000 1
CSC CONST_1 C3 C4 N5 C8 180.000 0.000 0
CSC var_8 C4 N5 C6 C7 180.000 20.000 3
CSC CONST_2 C4 N5 C8 C7 180.000 0.000 0
CSC var_9 N5 C8 C7 N10 -110.388 20.000 3
CSC var_10 C8 C7 C6 S1 -117.025 20.000 3
CSC var_11 C7 C6 S1 C2 150.000 20.000 1
CSC var_12 C6 S1 C2 C3 -60.000 20.000 1
CSC var_13 C8 C7 N10 C11 -68.151 20.000 3
CSC CONST_3 C7 N10 C11 C13 180.000 0.000 0
CSC var_14 N10 C11 C13 C14 -179.989 20.000 3
CSC var_15 C11 C13 C14 C15 177.191 20.000 3
CSC var_16 C13 C14 C15 C16 177.635 20.000 3
CSC var_17 C14 C15 C16 C18 -177.673 20.000 3
CSC var_18 C15 C16 N17 H171 -96.536 20.000 1
CSC var_19 C15 C16 C18 O20 62.480 20.000 3
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
CSC chir_01 C6 S1 N5 C7 negativ
CSC chir_02 C7 C6 C8 N10 negativ
CSC chir_03 C16 C15 N17 C18 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
CSC plan-1 C3 0.020
CSC plan-1 C2 0.020
CSC plan-1 "C3'" 0.020
CSC plan-1 C4 0.020
CSC plan-2 C4 0.020
CSC plan-2 C3 0.020
CSC plan-2 "C4'" 0.020
CSC plan-2 N5 0.020
CSC plan-3 "C4'" 0.020
CSC plan-3 C4 0.020
CSC plan-3 O4A 0.020
CSC plan-3 O4B 0.020
CSC plan-4 N5 0.020
CSC plan-4 C4 0.020
CSC plan-4 C6 0.020
CSC plan-4 C8 0.020
CSC plan-5 C8 0.020
CSC plan-5 N5 0.020
CSC plan-5 C7 0.020
CSC plan-5 O9 0.020
CSC plan-6 N10 0.020
CSC plan-6 C7 0.020
CSC plan-6 C11 0.020
CSC plan-6 H10 0.020
CSC plan-7 C11 0.020
CSC plan-7 N10 0.020
CSC plan-7 O12 0.020
CSC plan-7 C13 0.020
CSC plan-7 H10 0.020
CSC plan-8 C18 0.020
CSC plan-8 C16 0.020
CSC plan-8 O19 0.020
CSC plan-8 O20 0.020
CSC plan-9 C1 0.020
CSC plan-9 O1 0.020
CSC plan-9 O2 0.020
CSC plan-9 C20 0.020
# ------------------------------------------------------
|
