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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
783 783 '3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-' non-polymer 46 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_783
#
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
783 "O6'" O O -1.000 0.000 0.000 0.000
783 "C6'" C CR6 0.000 -0.428 1.288 -0.053
783 "C5'" C CR6 0.000 0.495 2.335 -0.028
783 C1B C CR6 0.000 1.947 2.043 0.057
783 C6B C CR16 0.000 2.429 1.172 1.032
783 H6B H H 0.000 1.745 0.708 1.732
783 C5B C CR16 0.000 3.782 0.900 1.103
783 H5B H H 0.000 4.157 0.217 1.855
783 C4B C CR16 0.000 4.657 1.499 0.216
783 H4B H H 0.000 5.717 1.287 0.278
783 C3B C CR16 0.000 4.184 2.368 -0.750
783 H3B H H 0.000 4.875 2.834 -1.442
783 C2B C CR16 0.000 2.835 2.642 -0.835
783 H2B H H 0.000 2.466 3.322 -1.593
783 "C4'" C CR16 0.000 0.050 3.654 -0.087
783 "HC4'" H H 0.000 0.766 4.467 -0.076
783 "C3'" C CR6 0.000 -1.305 3.929 -0.161
783 "O3'" O O2 0.000 -1.733 5.219 -0.213
783 C3X C CH3 0.000 -0.565 6.043 -0.170
783 "H33'" H H 0.000 0.058 5.818 -0.997
783 "H32'" H H 0.000 -0.849 7.062 -0.209
783 "H31'" H H 0.000 -0.036 5.859 0.729
783 "C2'" C CR16 0.000 -2.227 2.896 -0.186
783 "HC2'" H H 0.000 -3.286 3.117 -0.248
783 "C1'" C CR6 0.000 -1.795 1.571 -0.133
783 C8 C CR5 0.000 -2.779 0.468 -0.158
783 N3 N NR15 0.000 -2.629 -0.714 -0.846
783 HN3 H H 0.000 -1.804 -0.966 -1.427
783 C4 C CR56 0.000 -3.732 -1.512 -0.652
783 C3 C CR16 0.000 -4.079 -2.781 -1.110
783 HC3 H H 0.000 -3.401 -3.324 -1.758
783 C2 C CR16 0.000 -5.268 -3.341 -0.747
783 HC2 H H 0.000 -5.528 -4.328 -1.110
783 CN4 C CR15 0.000 -3.967 0.465 0.497
783 HCN4 H H 0.000 -4.359 1.255 1.125
783 C5 C CR56 0.000 -4.616 -0.810 0.192
783 C6 C CR16 0.000 -5.831 -1.387 0.561
783 HC6 H H 0.000 -6.514 -0.852 1.209
783 C1 C CR6 0.000 -6.156 -2.654 0.091
783 C7 C C 0.000 -7.440 -3.276 0.475
783 N2 N NH2 1.000 -8.286 -2.624 1.271
783 HH22 H H 0.000 -9.164 -3.050 1.532
783 HH21 H H 0.000 -8.049 -1.704 1.613
783 N1 N NH2 0.000 -7.754 -4.490 0.024
783 HH12 H H 0.000 -7.113 -4.986 -0.579
783 HH11 H H 0.000 -8.632 -4.915 0.286
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
783 "O6'" n/a "C6'" START
783 "C6'" "O6'" "C1'" .
783 "C5'" "C6'" "C4'" .
783 C1B "C5'" C6B .
783 C6B C1B C5B .
783 H6B C6B . .
783 C5B C6B C4B .
783 H5B C5B . .
783 C4B C5B C3B .
783 H4B C4B . .
783 C3B C4B C2B .
783 H3B C3B . .
783 C2B C3B H2B .
783 H2B C2B . .
783 "C4'" "C5'" "C3'" .
783 "HC4'" "C4'" . .
783 "C3'" "C4'" "C2'" .
783 "O3'" "C3'" C3X .
783 C3X "O3'" "H31'" .
783 "H33'" C3X . .
783 "H32'" C3X . .
783 "H31'" C3X . .
783 "C2'" "C3'" "HC2'" .
783 "HC2'" "C2'" . .
783 "C1'" "C6'" C8 .
783 C8 "C1'" CN4 .
783 N3 C8 C4 .
783 HN3 N3 . .
783 C4 N3 C3 .
783 C3 C4 C2 .
783 HC3 C3 . .
783 C2 C3 HC2 .
783 HC2 C2 . .
783 CN4 C8 C5 .
783 HCN4 CN4 . .
783 C5 CN4 C6 .
783 C6 C5 C1 .
783 HC6 C6 . .
783 C1 C6 C7 .
783 C7 C1 N1 .
783 N2 C7 HH21 .
783 HH22 N2 . .
783 HH21 N2 . .
783 N1 C7 HH11 .
783 HH12 N1 . .
783 HH11 N1 . END
783 C1 C2 . ADD
783 C4 C5 . ADD
783 "C1'" "C2'" . ADD
783 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
783 C1 C2 double 1.390 0.020
783 C1 C6 single 1.390 0.020
783 C7 C1 single 1.500 0.020
783 C2 C3 single 1.390 0.020
783 HC2 C2 single 1.083 0.020
783 C3 C4 double 1.390 0.020
783 HC3 C3 single 1.083 0.020
783 C4 C5 single 1.490 0.020
783 C4 N3 single 1.340 0.020
783 C6 C5 double 1.390 0.020
783 C5 CN4 single 1.440 0.020
783 HC6 C6 single 1.083 0.020
783 N1 C7 single 1.332 0.020
783 N2 C7 double 1.332 0.020
783 HH11 N1 single 1.010 0.020
783 HH12 N1 single 1.010 0.020
783 HH21 N2 single 1.010 0.020
783 HH22 N2 single 1.010 0.020
783 N3 C8 single 1.340 0.020
783 HN3 N3 single 1.040 0.020
783 CN4 C8 double 1.387 0.020
783 HCN4 CN4 single 1.083 0.020
783 C8 "C1'" single 1.490 0.020
783 "C1'" "C2'" double 1.390 0.020
783 "C1'" "C6'" single 1.487 0.020
783 "C2'" "C3'" single 1.390 0.020
783 "HC2'" "C2'" single 1.083 0.020
783 "O3'" "C3'" single 1.370 0.020
783 "C3'" "C4'" double 1.390 0.020
783 C3X "O3'" single 1.426 0.020
783 "H31'" C3X single 1.059 0.020
783 "H32'" C3X single 1.059 0.020
783 "H33'" C3X single 1.059 0.020
783 "C4'" "C5'" single 1.390 0.020
783 "HC4'" "C4'" single 1.083 0.020
783 "C5'" "C6'" double 1.487 0.020
783 C1B "C5'" single 1.487 0.020
783 "C6'" "O6'" single 1.330 0.020
783 C1B C2B double 1.390 0.020
783 C6B C1B single 1.390 0.020
783 C2B C3B single 1.390 0.020
783 H2B C2B single 1.083 0.020
783 C3B C4B double 1.390 0.020
783 H3B C3B single 1.083 0.020
783 C4B C5B single 1.390 0.020
783 H4B C4B single 1.083 0.020
783 C5B C6B double 1.390 0.020
783 H5B C5B single 1.083 0.020
783 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
783 "O6'" "C6'" "C5'" 120.000 3.000
783 "O6'" "C6'" "C1'" 120.000 3.000
783 "C5'" "C6'" "C1'" 120.000 3.000
783 "C6'" "C5'" C1B 120.000 3.000
783 "C6'" "C5'" "C4'" 120.000 3.000
783 C1B "C5'" "C4'" 120.000 3.000
783 "C5'" C1B C6B 120.000 3.000
783 "C5'" C1B C2B 120.000 3.000
783 C6B C1B C2B 120.000 3.000
783 C1B C6B H6B 120.000 3.000
783 C1B C6B C5B 120.000 3.000
783 H6B C6B C5B 120.000 3.000
783 C6B C5B H5B 120.000 3.000
783 C6B C5B C4B 120.000 3.000
783 H5B C5B C4B 120.000 3.000
783 C5B C4B H4B 120.000 3.000
783 C5B C4B C3B 120.000 3.000
783 H4B C4B C3B 120.000 3.000
783 C4B C3B H3B 120.000 3.000
783 C4B C3B C2B 120.000 3.000
783 H3B C3B C2B 120.000 3.000
783 C3B C2B H2B 120.000 3.000
783 C3B C2B C1B 120.000 3.000
783 H2B C2B C1B 120.000 3.000
783 "C5'" "C4'" "HC4'" 120.000 3.000
783 "C5'" "C4'" "C3'" 120.000 3.000
783 "HC4'" "C4'" "C3'" 120.000 3.000
783 "C4'" "C3'" "O3'" 120.000 3.000
783 "C4'" "C3'" "C2'" 120.000 3.000
783 "O3'" "C3'" "C2'" 120.000 3.000
783 "C3'" "O3'" C3X 120.000 3.000
783 "O3'" C3X "H33'" 109.470 3.000
783 "O3'" C3X "H32'" 109.470 3.000
783 "O3'" C3X "H31'" 109.470 3.000
783 "H33'" C3X "H32'" 109.470 3.000
783 "H33'" C3X "H31'" 109.470 3.000
783 "H32'" C3X "H31'" 109.470 3.000
783 "C3'" "C2'" "HC2'" 120.000 3.000
783 "C3'" "C2'" "C1'" 120.000 3.000
783 "HC2'" "C2'" "C1'" 120.000 3.000
783 "C6'" "C1'" C8 120.000 3.000
783 "C6'" "C1'" "C2'" 120.000 3.000
783 C8 "C1'" "C2'" 120.000 3.000
783 "C1'" C8 N3 108.000 3.000
783 "C1'" C8 CN4 126.000 3.000
783 N3 C8 CN4 108.000 3.000
783 C8 N3 HN3 126.000 3.000
783 C8 N3 C4 108.000 3.000
783 HN3 N3 C4 126.000 3.000
783 N3 C4 C3 132.000 3.000
783 N3 C4 C5 108.000 3.000
783 C3 C4 C5 120.000 3.000
783 C4 C3 HC3 120.000 3.000
783 C4 C3 C2 120.000 3.000
783 HC3 C3 C2 120.000 3.000
783 C3 C2 HC2 120.000 3.000
783 C3 C2 C1 120.000 3.000
783 HC2 C2 C1 120.000 3.000
783 C8 CN4 HCN4 126.000 3.000
783 C8 CN4 C5 108.000 3.000
783 HCN4 CN4 C5 108.000 3.000
783 CN4 C5 C6 126.000 3.000
783 CN4 C5 C4 120.000 3.000
783 C6 C5 C4 120.000 3.000
783 C5 C6 HC6 120.000 3.000
783 C5 C6 C1 120.000 3.000
783 HC6 C6 C1 120.000 3.000
783 C6 C1 C7 120.000 3.000
783 C6 C1 C2 120.000 3.000
783 C7 C1 C2 120.000 3.000
783 C1 C7 N2 120.000 3.000
783 C1 C7 N1 120.000 3.000
783 N2 C7 N1 120.000 3.000
783 C7 N2 HH22 120.000 3.000
783 C7 N2 HH21 120.000 3.000
783 HH22 N2 HH21 120.000 3.000
783 C7 N1 HH12 120.000 3.000
783 C7 N1 HH11 120.000 3.000
783 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
783 CONST_1 "O6'" "C6'" "C5'" "C4'" 180.000 0.000 0
783 CONST_2 "C6'" "C5'" C1B C6B 0.000 0.000 0
783 CONST_3 "C5'" C1B C2B C3B 180.000 0.000 0
783 CONST_4 "C5'" C1B C6B C5B 180.000 0.000 0
783 CONST_5 C1B C6B C5B C4B 0.000 0.000 0
783 CONST_6 C6B C5B C4B C3B 0.000 0.000 0
783 CONST_7 C5B C4B C3B C2B 0.000 0.000 0
783 CONST_8 C4B C3B C2B C1B 0.000 0.000 0
783 CONST_9 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
783 CONST_10 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
783 var_1 "C4'" "C3'" "O3'" C3X -0.246 20.000 1
783 var_2 "C3'" "O3'" C3X "H31'" -60.050 20.000 1
783 CONST_11 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
783 CONST_12 "O6'" "C6'" "C1'" C8 0.000 0.000 0
783 CONST_13 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
783 var_3 "C6'" "C1'" C8 CN4 139.700 20.000 1
783 CONST_14 "C1'" C8 N3 C4 180.000 0.000 0
783 CONST_15 C8 N3 C4 C3 180.000 0.000 0
783 CONST_16 N3 C4 C5 CN4 0.000 0.000 0
783 CONST_17 N3 C4 C3 C2 180.000 0.000 0
783 CONST_18 C4 C3 C2 C1 0.000 0.000 0
783 CONST_19 "C1'" C8 CN4 C5 180.000 0.000 0
783 CONST_20 C8 CN4 C5 C6 180.000 0.000 0
783 CONST_21 CN4 C5 C6 C1 180.000 0.000 0
783 CONST_22 C5 C6 C1 C7 180.000 0.000 0
783 CONST_23 C6 C1 C2 C3 0.000 0.000 0
783 var_4 C6 C1 C7 N1 179.945 20.000 1
783 CONST_24 C1 C7 N2 HH21 0.000 0.000 0
783 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
783 plan-1 C1 0.020
783 plan-1 C2 0.020
783 plan-1 C6 0.020
783 plan-1 C7 0.020
783 plan-1 C3 0.020
783 plan-1 HC2 0.020
783 plan-1 C4 0.020
783 plan-1 HC3 0.020
783 plan-1 C5 0.020
783 plan-1 N3 0.020
783 plan-1 CN4 0.020
783 plan-1 C8 0.020
783 plan-1 HC6 0.020
783 plan-1 HN3 0.020
783 plan-1 HCN4 0.020
783 plan-1 "C1'" 0.020
783 plan-2 C7 0.020
783 plan-2 C1 0.020
783 plan-2 N1 0.020
783 plan-2 N2 0.020
783 plan-2 HH21 0.020
783 plan-2 HH22 0.020
783 plan-2 HH12 0.020
783 plan-2 HH11 0.020
783 plan-3 N1 0.020
783 plan-3 C7 0.020
783 plan-3 HH11 0.020
783 plan-3 HH12 0.020
783 plan-4 "C1'" 0.020
783 plan-4 C8 0.020
783 plan-4 "C2'" 0.020
783 plan-4 "C6'" 0.020
783 plan-4 "C3'" 0.020
783 plan-4 "C4'" 0.020
783 plan-4 "C5'" 0.020
783 plan-4 "HC2'" 0.020
783 plan-4 "O3'" 0.020
783 plan-4 "HC4'" 0.020
783 plan-4 C1B 0.020
783 plan-4 "O6'" 0.020
783 plan-5 C1B 0.020
783 plan-5 "C5'" 0.020
783 plan-5 C2B 0.020
783 plan-5 C6B 0.020
783 plan-5 C3B 0.020
783 plan-5 C4B 0.020
783 plan-5 C5B 0.020
783 plan-5 H2B 0.020
783 plan-5 H3B 0.020
783 plan-5 H4B 0.020
783 plan-5 H5B 0.020
783 plan-5 H6B 0.020
# ------------------------------------------------------
|
