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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
762 762 '"3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO' non-polymer 41 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_762
#
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
762 "O6'" O O -1.000 0.000 0.000 0.000
762 "C6'" C CR6 0.000 -0.039 -1.328 0.278
762 "C5'" C CR6 0.000 1.147 -2.044 0.455
762 C1B C CR6 0.000 2.456 -1.357 0.333
762 C6B C CR16 0.000 2.727 -0.559 -0.777
762 H6B H H 0.000 1.984 -0.443 -1.556
762 C5B C CR16 0.000 3.944 0.083 -0.882
762 H5B H H 0.000 4.152 0.711 -1.739
762 C4B C CR16 0.000 4.899 -0.075 0.106
762 H4B H H 0.000 5.854 0.427 0.017
762 C3B C CR16 0.000 4.639 -0.870 1.208
762 H3B H H 0.000 5.390 -0.989 1.979
762 C2B C CR16 0.000 3.422 -1.512 1.326
762 H2B H H 0.000 3.218 -2.134 2.189
762 "C4'" C CR16 0.000 1.098 -3.407 0.740
762 "HC4'" H H 0.000 2.017 -3.964 0.872
762 "C3'" C CR16 0.000 -0.120 -4.049 0.855
762 "HC3'" H H 0.000 -0.150 -5.109 1.078
762 "C2'" C CR16 0.000 -1.298 -3.350 0.688
762 "HC2'" H H 0.000 -2.248 -3.862 0.780
762 "C1'" C CR6 0.000 -1.268 -1.984 0.400
762 C8 C CR5 0.000 -2.529 -1.236 0.222
762 N3 N NR15 0.000 -3.638 -1.707 -0.431
762 HN3 H H 0.000 -3.739 -2.639 -0.881
762 C4 C CR56 0.000 -4.595 -0.715 -0.381
762 C3 C CR16 0.000 -5.895 -0.611 -0.861
762 HC3 H H 0.000 -6.337 -1.435 -1.407
762 C2 C CR6 0.000 -6.621 0.538 -0.642
762 CL2 CL CL 0.000 -8.245 0.661 -1.242
762 N4 N NRD5 0.000 -2.755 -0.023 0.662
762 C5 C CR56 0.000 -4.013 0.357 0.322
762 C6 C CR16 0.000 -4.750 1.522 0.537
762 HC6 H H 0.000 -4.311 2.351 1.078
762 C1 C CR6 0.000 -6.050 1.613 0.053
762 C7 C C 0.000 -6.835 2.845 0.277
762 N2 N NH2 1.000 -6.362 4.020 -0.134
762 HH22 H H 0.000 -6.898 4.862 0.019
762 HH21 H H 0.000 -5.467 4.069 -0.600
762 N1 N NH2 0.000 -8.015 2.780 0.891
762 HH12 H H 0.000 -8.374 1.889 1.204
762 HH11 H H 0.000 -8.552 3.622 1.045
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
762 "O6'" n/a "C6'" START
762 "C6'" "O6'" "C1'" .
762 "C5'" "C6'" "C4'" .
762 C1B "C5'" C6B .
762 C6B C1B C5B .
762 H6B C6B . .
762 C5B C6B C4B .
762 H5B C5B . .
762 C4B C5B C3B .
762 H4B C4B . .
762 C3B C4B C2B .
762 H3B C3B . .
762 C2B C3B H2B .
762 H2B C2B . .
762 "C4'" "C5'" "C3'" .
762 "HC4'" "C4'" . .
762 "C3'" "C4'" "C2'" .
762 "HC3'" "C3'" . .
762 "C2'" "C3'" "HC2'" .
762 "HC2'" "C2'" . .
762 "C1'" "C6'" C8 .
762 C8 "C1'" N4 .
762 N3 C8 C4 .
762 HN3 N3 . .
762 C4 N3 C3 .
762 C3 C4 C2 .
762 HC3 C3 . .
762 C2 C3 CL2 .
762 CL2 C2 . .
762 N4 C8 C5 .
762 C5 N4 C6 .
762 C6 C5 C1 .
762 HC6 C6 . .
762 C1 C6 C7 .
762 C7 C1 N1 .
762 N2 C7 HH21 .
762 HH22 N2 . .
762 HH21 N2 . .
762 N1 C7 HH11 .
762 HH12 N1 . .
762 HH11 N1 . END
762 C1 C2 . ADD
762 C4 C5 . ADD
762 "C1'" "C2'" . ADD
762 C1B C2B . 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
762 C1 C2 double 1.487 0.020
762 C1 C6 single 1.390 0.020
762 C7 C1 single 1.500 0.020
762 CL2 C2 single 1.795 0.020
762 C2 C3 single 1.390 0.020
762 C3 C4 double 1.390 0.020
762 HC3 C3 single 1.083 0.020
762 C4 C5 single 1.490 0.020
762 C4 N3 single 1.340 0.020
762 C6 C5 double 1.390 0.020
762 C5 N4 single 1.350 0.020
762 HC6 C6 single 1.083 0.020
762 N1 C7 single 1.332 0.020
762 N2 C7 double 1.332 0.020
762 HH11 N1 single 1.010 0.020
762 HH12 N1 single 1.010 0.020
762 HH21 N2 single 1.010 0.020
762 HH22 N2 single 1.010 0.020
762 N3 C8 single 1.340 0.020
762 HN3 N3 single 1.040 0.020
762 N4 C8 double 1.350 0.020
762 C8 "C1'" single 1.490 0.020
762 "C1'" "C2'" double 1.390 0.020
762 "C1'" "C6'" single 1.487 0.020
762 "C2'" "C3'" single 1.390 0.020
762 "HC2'" "C2'" single 1.083 0.020
762 "C3'" "C4'" double 1.390 0.020
762 "HC3'" "C3'" single 1.083 0.020
762 "C4'" "C5'" single 1.390 0.020
762 "HC4'" "C4'" single 1.083 0.020
762 "C5'" "C6'" double 1.487 0.020
762 C1B "C5'" single 1.487 0.020
762 "C6'" "O6'" single 1.330 0.020
762 C1B C2B double 1.390 0.020
762 C6B C1B single 1.390 0.020
762 C2B C3B single 1.390 0.020
762 H2B C2B single 1.083 0.020
762 C3B C4B double 1.390 0.020
762 H3B C3B single 1.083 0.020
762 C4B C5B single 1.390 0.020
762 H4B C4B single 1.083 0.020
762 C5B C6B double 1.390 0.020
762 H5B C5B single 1.083 0.020
762 H6B C6B single 1.083 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
762 "O6'" "C6'" "C5'" 120.000 3.000
762 "O6'" "C6'" "C1'" 120.000 3.000
762 "C5'" "C6'" "C1'" 120.000 3.000
762 "C6'" "C5'" C1B 120.000 3.000
762 "C6'" "C5'" "C4'" 120.000 3.000
762 C1B "C5'" "C4'" 120.000 3.000
762 "C5'" C1B C6B 120.000 3.000
762 "C5'" C1B C2B 120.000 3.000
762 C6B C1B C2B 120.000 3.000
762 C1B C6B H6B 120.000 3.000
762 C1B C6B C5B 120.000 3.000
762 H6B C6B C5B 120.000 3.000
762 C6B C5B H5B 120.000 3.000
762 C6B C5B C4B 120.000 3.000
762 H5B C5B C4B 120.000 3.000
762 C5B C4B H4B 120.000 3.000
762 C5B C4B C3B 120.000 3.000
762 H4B C4B C3B 120.000 3.000
762 C4B C3B H3B 120.000 3.000
762 C4B C3B C2B 120.000 3.000
762 H3B C3B C2B 120.000 3.000
762 C3B C2B H2B 120.000 3.000
762 C3B C2B C1B 120.000 3.000
762 H2B C2B C1B 120.000 3.000
762 "C5'" "C4'" "HC4'" 120.000 3.000
762 "C5'" "C4'" "C3'" 120.000 3.000
762 "HC4'" "C4'" "C3'" 120.000 3.000
762 "C4'" "C3'" "HC3'" 120.000 3.000
762 "C4'" "C3'" "C2'" 120.000 3.000
762 "HC3'" "C3'" "C2'" 120.000 3.000
762 "C3'" "C2'" "HC2'" 120.000 3.000
762 "C3'" "C2'" "C1'" 120.000 3.000
762 "HC2'" "C2'" "C1'" 120.000 3.000
762 "C6'" "C1'" C8 120.000 3.000
762 "C6'" "C1'" "C2'" 120.000 3.000
762 C8 "C1'" "C2'" 120.000 3.000
762 "C1'" C8 N3 108.000 3.000
762 "C1'" C8 N4 126.000 3.000
762 N3 C8 N4 108.000 3.000
762 C8 N3 HN3 126.000 3.000
762 C8 N3 C4 108.000 3.000
762 HN3 N3 C4 126.000 3.000
762 N3 C4 C3 132.000 3.000
762 N3 C4 C5 108.000 3.000
762 C3 C4 C5 120.000 3.000
762 C4 C3 HC3 120.000 3.000
762 C4 C3 C2 120.000 3.000
762 HC3 C3 C2 120.000 3.000
762 C3 C2 CL2 120.000 3.000
762 C3 C2 C1 120.000 3.000
762 CL2 C2 C1 120.000 3.000
762 C8 N4 C5 108.000 3.000
762 N4 C5 C6 132.000 3.000
762 N4 C5 C4 108.000 3.000
762 C6 C5 C4 120.000 3.000
762 C5 C6 HC6 120.000 3.000
762 C5 C6 C1 120.000 3.000
762 HC6 C6 C1 120.000 3.000
762 C6 C1 C7 120.000 3.000
762 C6 C1 C2 120.000 3.000
762 C7 C1 C2 120.000 3.000
762 C1 C7 N2 120.000 3.000
762 C1 C7 N1 120.000 3.000
762 N2 C7 N1 120.000 3.000
762 C7 N2 HH22 120.000 3.000
762 C7 N2 HH21 120.000 3.000
762 HH22 N2 HH21 120.000 3.000
762 C7 N1 HH12 120.000 3.000
762 C7 N1 HH11 120.000 3.000
762 HH12 N1 HH11 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
762 CONST_1 "O6'" "C6'" "C5'" "C4'" 180.000 0.000 0
762 CONST_2 "C6'" "C5'" C1B C6B 0.000 0.000 0
762 CONST_3 "C5'" C1B C2B C3B 180.000 0.000 0
762 CONST_4 "C5'" C1B C6B C5B 180.000 0.000 0
762 CONST_5 C1B C6B C5B C4B 0.000 0.000 0
762 CONST_6 C6B C5B C4B C3B 0.000 0.000 0
762 CONST_7 C5B C4B C3B C2B 0.000 0.000 0
762 CONST_8 C4B C3B C2B C1B 0.000 0.000 0
762 CONST_9 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
762 CONST_10 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
762 CONST_11 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
762 CONST_12 "O6'" "C6'" "C1'" C8 0.000 0.000 0
762 CONST_13 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
762 var_1 "C6'" "C1'" C8 N4 -39.941 20.000 1
762 CONST_14 "C1'" C8 N3 C4 180.000 0.000 0
762 CONST_15 C8 N3 C4 C3 180.000 0.000 0
762 CONST_16 N3 C4 C5 N4 0.000 0.000 0
762 CONST_17 N3 C4 C3 C2 180.000 0.000 0
762 CONST_18 C4 C3 C2 CL2 180.000 0.000 0
762 CONST_19 "C1'" C8 N4 C5 180.000 0.000 0
762 CONST_20 C8 N4 C5 C6 180.000 0.000 0
762 CONST_21 N4 C5 C6 C1 180.000 0.000 0
762 CONST_22 C5 C6 C1 C7 180.000 0.000 0
762 CONST_23 C6 C1 C2 C3 0.000 0.000 0
762 var_2 C6 C1 C7 N1 -123.608 20.000 1
762 CONST_24 C1 C7 N2 HH21 0.000 0.000 0
762 CONST_25 C1 C7 N1 HH11 180.000 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
762 plan-1 C1 0.020
762 plan-1 C2 0.020
762 plan-1 C6 0.020
762 plan-1 C7 0.020
762 plan-1 C3 0.020
762 plan-1 CL2 0.020
762 plan-1 C4 0.020
762 plan-1 HC3 0.020
762 plan-1 C5 0.020
762 plan-1 N3 0.020
762 plan-1 N4 0.020
762 plan-1 C8 0.020
762 plan-1 HC6 0.020
762 plan-1 HN3 0.020
762 plan-1 "C1'" 0.020
762 plan-2 C7 0.020
762 plan-2 C1 0.020
762 plan-2 N1 0.020
762 plan-2 N2 0.020
762 plan-2 HH21 0.020
762 plan-2 HH22 0.020
762 plan-2 HH12 0.020
762 plan-2 HH11 0.020
762 plan-3 N1 0.020
762 plan-3 C7 0.020
762 plan-3 HH11 0.020
762 plan-3 HH12 0.020
762 plan-4 "C1'" 0.020
762 plan-4 C8 0.020
762 plan-4 "C2'" 0.020
762 plan-4 "C6'" 0.020
762 plan-4 "C3'" 0.020
762 plan-4 "C4'" 0.020
762 plan-4 "C5'" 0.020
762 plan-4 "HC2'" 0.020
762 plan-4 "HC3'" 0.020
762 plan-4 "HC4'" 0.020
762 plan-4 C1B 0.020
762 plan-4 "O6'" 0.020
762 plan-5 C1B 0.020
762 plan-5 "C5'" 0.020
762 plan-5 C2B 0.020
762 plan-5 C6B 0.020
762 plan-5 C3B 0.020
762 plan-5 C4B 0.020
762 plan-5 C5B 0.020
762 plan-5 H2B 0.020
762 plan-5 H3B 0.020
762 plan-5 H4B 0.020
762 plan-5 H5B 0.020
762 plan-5 H6B 0.020
# ------------------------------------------------------
|
