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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
780 780 '3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIM' non-polymer 41 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_780
#
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
780 "O6'" O O -1.000 0.000 0.000 0.000
780 "C6'" C CR6 0.000 -0.972 -0.798 -0.511
780 "C5'" C CR6 0.000 -0.637 -1.862 -1.353
780 C1B C CR6 0.000 0.783 -2.120 -1.696
780 C6B C CR16 0.000 1.590 -1.082 -2.156
780 H6B H H 0.000 1.181 -0.086 -2.269
780 C5B C CR16 0.000 2.913 -1.327 -2.467
780 H5B H H 0.000 3.545 -0.518 -2.815
780 C4B C CR16 0.000 3.433 -2.602 -2.337
780 H4B H H 0.000 4.470 -2.790 -2.588
780 C3B C CR16 0.000 2.634 -3.637 -1.886
780 H3B H H 0.000 3.046 -4.633 -1.785
780 C2B C CR16 0.000 1.312 -3.403 -1.565
780 H2B H H 0.000 0.687 -4.214 -1.212
780 "C4'" C CR16 0.000 -1.640 -2.676 -1.873
780 "HC4'" H H 0.000 -1.382 -3.499 -2.528
780 "C3'" C CR16 0.000 -2.964 -2.439 -1.555
780 "HC3'" H H 0.000 -3.739 -3.077 -1.963
780 "C2'" C CR16 0.000 -3.306 -1.394 -0.721
780 "HC2'" H H 0.000 -4.346 -1.214 -0.478
780 "C1'" C CR6 0.000 -2.313 -0.567 -0.190
780 C8 C CR5 0.000 -2.680 0.551 0.705
780 N3 N NR15 0.000 -3.645 0.499 1.674
780 HN3 H H 0.000 -4.241 -0.320 1.908
780 C4 C CR56 0.000 -3.680 1.737 2.283
780 C3 C CR16 0.000 -4.439 2.278 3.315
780 HC3 H H 0.000 -5.190 1.674 3.808
780 C2 C CR16 0.000 -4.239 3.570 3.707
780 HC2 H H 0.000 -4.834 3.986 4.511
780 N4 N NRD5 0.000 -2.129 1.740 0.688
780 C5 C CR56 0.000 -2.703 2.519 1.639
780 C6 C CR16 0.000 -2.507 3.840 2.041
780 HC6 H H 0.000 -1.764 4.455 1.548
780 C1 C CR6 0.000 -3.271 4.363 3.078
780 C7 C C 0.000 -3.066 5.759 3.515
780 N2 N NH2 1.000 -3.800 6.263 4.504
780 HH22 H H 0.000 -4.498 5.691 4.957
780 HH21 H H 0.000 -3.659 7.218 4.802
780 N1 N NH2 0.000 -2.145 6.515 2.917
780 HH12 H H 0.000 -2.004 7.470 3.214
780 HH11 H H 0.000 -1.588 6.133 2.165
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
780 "O6'" n/a "C6'" START
780 "C6'" "O6'" "C1'" .
780 "C5'" "C6'" "C4'" .
780 C1B "C5'" C6B .
780 C6B C1B C5B .
780 H6B C6B . .
780 C5B C6B C4B .
780 H5B C5B . .
780 C4B C5B C3B .
780 H4B C4B . .
780 C3B C4B C2B .
780 H3B C3B . .
780 C2B C3B H2B .
780 H2B C2B . .
780 "C4'" "C5'" "C3'" .
780 "HC4'" "C4'" . .
780 "C3'" "C4'" "C2'" .
780 "HC3'" "C3'" . .
780 "C2'" "C3'" "HC2'" .
780 "HC2'" "C2'" . .
780 "C1'" "C6'" C8 .
780 C8 "C1'" N4 .
780 N3 C8 C4 .
780 HN3 N3 . .
780 C4 N3 C3 .
780 C3 C4 C2 .
780 HC3 C3 . .
780 C2 C3 HC2 .
780 HC2 C2 . .
780 N4 C8 C5 .
780 C5 N4 C6 .
780 C6 C5 C1 .
780 HC6 C6 . .
780 C1 C6 C7 .
780 C7 C1 N1 .
780 N2 C7 HH21 .
780 HH22 N2 . .
780 HH21 N2 . .
780 N1 C7 HH11 .
780 HH12 N1 . .
780 HH11 N1 . END
780 C1 C2 . ADD
780 C4 C5 . ADD
780 "C1'" "C2'" . ADD
780 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
780 C1 C2 double 1.390 0.020
780 C1 C6 single 1.390 0.020
780 C7 C1 single 1.500 0.020
780 C2 C3 single 1.390 0.020
780 HC2 C2 single 1.083 0.020
780 C3 C4 double 1.390 0.020
780 HC3 C3 single 1.083 0.020
780 C4 C5 single 1.490 0.020
780 C4 N3 single 1.340 0.020
780 C6 C5 double 1.390 0.020
780 C5 N4 single 1.350 0.020
780 HC6 C6 single 1.083 0.020
780 N1 C7 single 1.332 0.020
780 N2 C7 double 1.332 0.020
780 HH11 N1 single 1.010 0.020
780 HH12 N1 single 1.010 0.020
780 HH21 N2 single 1.010 0.020
780 HH22 N2 single 1.010 0.020
780 N3 C8 single 1.340 0.020
780 HN3 N3 single 1.040 0.020
780 N4 C8 double 1.350 0.020
780 C8 "C1'" single 1.490 0.020
780 "C1'" "C2'" double 1.390 0.020
780 "C1'" "C6'" single 1.487 0.020
780 "C2'" "C3'" single 1.390 0.020
780 "HC2'" "C2'" single 1.083 0.020
780 "C3'" "C4'" double 1.390 0.020
780 "HC3'" "C3'" single 1.083 0.020
780 "C4'" "C5'" single 1.390 0.020
780 "HC4'" "C4'" single 1.083 0.020
780 "C5'" "C6'" double 1.487 0.020
780 C1B "C5'" single 1.487 0.020
780 "C6'" "O6'" single 1.330 0.020
780 C1B C2B double 1.390 0.020
780 C6B C1B single 1.390 0.020
780 C2B C3B single 1.390 0.020
780 H2B C2B single 1.083 0.020
780 C3B C4B double 1.390 0.020
780 H3B C3B single 1.083 0.020
780 C4B C5B single 1.390 0.020
780 H4B C4B single 1.083 0.020
780 C5B C6B double 1.390 0.020
780 H5B C5B single 1.083 0.020
780 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
780 "O6'" "C6'" "C5'" 120.000 3.000
780 "O6'" "C6'" "C1'" 120.000 3.000
780 "C5'" "C6'" "C1'" 120.000 3.000
780 "C6'" "C5'" C1B 120.000 3.000
780 "C6'" "C5'" "C4'" 120.000 3.000
780 C1B "C5'" "C4'" 120.000 3.000
780 "C5'" C1B C6B 120.000 3.000
780 "C5'" C1B C2B 120.000 3.000
780 C6B C1B C2B 120.000 3.000
780 C1B C6B H6B 120.000 3.000
780 C1B C6B C5B 120.000 3.000
780 H6B C6B C5B 120.000 3.000
780 C6B C5B H5B 120.000 3.000
780 C6B C5B C4B 120.000 3.000
780 H5B C5B C4B 120.000 3.000
780 C5B C4B H4B 120.000 3.000
780 C5B C4B C3B 120.000 3.000
780 H4B C4B C3B 120.000 3.000
780 C4B C3B H3B 120.000 3.000
780 C4B C3B C2B 120.000 3.000
780 H3B C3B C2B 120.000 3.000
780 C3B C2B H2B 120.000 3.000
780 C3B C2B C1B 120.000 3.000
780 H2B C2B C1B 120.000 3.000
780 "C5'" "C4'" "HC4'" 120.000 3.000
780 "C5'" "C4'" "C3'" 120.000 3.000
780 "HC4'" "C4'" "C3'" 120.000 3.000
780 "C4'" "C3'" "HC3'" 120.000 3.000
780 "C4'" "C3'" "C2'" 120.000 3.000
780 "HC3'" "C3'" "C2'" 120.000 3.000
780 "C3'" "C2'" "HC2'" 120.000 3.000
780 "C3'" "C2'" "C1'" 120.000 3.000
780 "HC2'" "C2'" "C1'" 120.000 3.000
780 "C6'" "C1'" C8 120.000 3.000
780 "C6'" "C1'" "C2'" 120.000 3.000
780 C8 "C1'" "C2'" 120.000 3.000
780 "C1'" C8 N3 108.000 3.000
780 "C1'" C8 N4 126.000 3.000
780 N3 C8 N4 108.000 3.000
780 C8 N3 HN3 126.000 3.000
780 C8 N3 C4 108.000 3.000
780 HN3 N3 C4 126.000 3.000
780 N3 C4 C3 132.000 3.000
780 N3 C4 C5 108.000 3.000
780 C3 C4 C5 120.000 3.000
780 C4 C3 HC3 120.000 3.000
780 C4 C3 C2 120.000 3.000
780 HC3 C3 C2 120.000 3.000
780 C3 C2 HC2 120.000 3.000
780 C3 C2 C1 120.000 3.000
780 HC2 C2 C1 120.000 3.000
780 C8 N4 C5 108.000 3.000
780 N4 C5 C6 132.000 3.000
780 N4 C5 C4 108.000 3.000
780 C6 C5 C4 120.000 3.000
780 C5 C6 HC6 120.000 3.000
780 C5 C6 C1 120.000 3.000
780 HC6 C6 C1 120.000 3.000
780 C6 C1 C7 120.000 3.000
780 C6 C1 C2 120.000 3.000
780 C7 C1 C2 120.000 3.000
780 C1 C7 N2 120.000 3.000
780 C1 C7 N1 120.000 3.000
780 N2 C7 N1 120.000 3.000
780 C7 N2 HH22 120.000 3.000
780 C7 N2 HH21 120.000 3.000
780 HH22 N2 HH21 120.000 3.000
780 C7 N1 HH12 120.000 3.000
780 C7 N1 HH11 120.000 3.000
780 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
780 CONST_1 "O6'" "C6'" "C5'" "C4'" 180.000 0.000 0
780 CONST_2 "C6'" "C5'" C1B C6B 0.000 0.000 0
780 CONST_3 "C5'" C1B C2B C3B 180.000 0.000 0
780 CONST_4 "C5'" C1B C6B C5B 180.000 0.000 0
780 CONST_5 C1B C6B C5B C4B 0.000 0.000 0
780 CONST_6 C6B C5B C4B C3B 0.000 0.000 0
780 CONST_7 C5B C4B C3B C2B 0.000 0.000 0
780 CONST_8 C4B C3B C2B C1B 0.000 0.000 0
780 CONST_9 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
780 CONST_10 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
780 CONST_11 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
780 CONST_12 "O6'" "C6'" "C1'" C8 0.000 0.000 0
780 CONST_13 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
780 var_1 "C6'" "C1'" C8 N4 39.751 20.000 1
780 CONST_14 "C1'" C8 N3 C4 180.000 0.000 0
780 CONST_15 C8 N3 C4 C3 180.000 0.000 0
780 CONST_16 N3 C4 C5 N4 0.000 0.000 0
780 CONST_17 N3 C4 C3 C2 180.000 0.000 0
780 CONST_18 C4 C3 C2 C1 0.000 0.000 0
780 CONST_19 "C1'" C8 N4 C5 180.000 0.000 0
780 CONST_20 C8 N4 C5 C6 180.000 0.000 0
780 CONST_21 N4 C5 C6 C1 180.000 0.000 0
780 CONST_22 C5 C6 C1 C7 180.000 0.000 0
780 CONST_23 C6 C1 C2 C3 0.000 0.000 0
780 var_2 C6 C1 C7 N1 -0.236 20.000 1
780 CONST_24 C1 C7 N2 HH21 180.000 0.000 0
780 CONST_25 C1 C7 N1 HH11 0.000 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
780 plan-1 C1 0.020
780 plan-1 C2 0.020
780 plan-1 C6 0.020
780 plan-1 C7 0.020
780 plan-1 C3 0.020
780 plan-1 HC2 0.020
780 plan-1 C4 0.020
780 plan-1 HC3 0.020
780 plan-1 C5 0.020
780 plan-1 N3 0.020
780 plan-1 N4 0.020
780 plan-1 C8 0.020
780 plan-1 HC6 0.020
780 plan-1 HN3 0.020
780 plan-1 "C1'" 0.020
780 plan-2 C7 0.020
780 plan-2 C1 0.020
780 plan-2 N1 0.020
780 plan-2 N2 0.020
780 plan-2 HH21 0.020
780 plan-2 HH22 0.020
780 plan-2 HH12 0.020
780 plan-2 HH11 0.020
780 plan-3 N1 0.020
780 plan-3 C7 0.020
780 plan-3 HH11 0.020
780 plan-3 HH12 0.020
780 plan-4 "C1'" 0.020
780 plan-4 C8 0.020
780 plan-4 "C2'" 0.020
780 plan-4 "C6'" 0.020
780 plan-4 "C3'" 0.020
780 plan-4 "C4'" 0.020
780 plan-4 "C5'" 0.020
780 plan-4 "HC2'" 0.020
780 plan-4 "HC3'" 0.020
780 plan-4 "HC4'" 0.020
780 plan-4 C1B 0.020
780 plan-4 "O6'" 0.020
780 plan-5 C1B 0.020
780 plan-5 "C5'" 0.020
780 plan-5 C2B 0.020
780 plan-5 C6B 0.020
780 plan-5 C3B 0.020
780 plan-5 C4B 0.020
780 plan-5 C5B 0.020
780 plan-5 H2B 0.020
780 plan-5 H3B 0.020
780 plan-5 H4B 0.020
780 plan-5 H5B 0.020
780 plan-5 H6B 0.020
# ------------------------------------------------------
|
