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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
312 312 '"2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BE' non-polymer 55 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_312
#
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
312 "O6'" O O -1.000 0.000 0.000 0.000
312 "C6'" C CR6 0.000 -1.339 -0.125 -0.181
312 "C1'" C CR6 0.000 -2.213 0.833 0.345
312 C8 C CR5 0.000 -1.681 1.983 1.104
312 N3 N NR15 0.000 -0.642 1.926 1.995
312 HN3 H H 0.000 -0.096 1.079 2.252
312 C4 C CR56 0.000 -0.455 3.201 2.488
312 C3 C CR16 0.000 0.433 3.755 3.403
312 HC3 H H 0.000 1.173 3.129 3.885
312 C2 C CR16 0.000 0.372 5.088 3.695
312 HC2 H H 0.000 1.066 5.513 4.410
312 N4 N NRD5 0.000 -2.130 3.212 1.024
312 C5 C CR56 0.000 -1.418 4.010 1.858
312 C6 C CR16 0.000 -1.475 5.372 2.160
312 HC6 H H 0.000 -2.212 6.006 1.682
312 C1 C CR6 0.000 -0.580 5.909 3.078
312 C7 C C 0.000 -0.634 7.349 3.405
312 N2 N NH2 1.000 -1.539 8.131 2.819
312 HH22 H H 0.000 -1.576 9.115 3.042
312 HH21 H H 0.000 -2.188 7.739 2.152
312 N1 N NH2 0.000 0.223 7.865 4.284
312 HH12 H H 0.000 0.910 7.272 4.728
312 HH11 H H 0.000 0.187 8.850 4.508
312 "C5'" C CR6 0.000 -1.853 -1.204 -0.904
312 "C4'" C CR16 0.000 -3.229 -1.325 -1.084
312 "HC4'" H H 0.000 -3.628 -2.165 -1.640
312 "C3'" C CR6 0.000 -4.086 -0.378 -0.557
312 CVX C CH1 0.000 -5.573 -0.519 -0.760
312 H31B H H 0.000 -5.779 -1.426 -1.344
312 C6X C CH2 0.000 -6.265 -0.620 0.601
312 H42A H H 0.000 -6.134 0.317 1.146
312 H42B H H 0.000 -5.823 -1.438 1.174
312 C7X C C 0.000 -7.735 -0.883 0.399
312 O9X O OC -0.500 -8.492 -1.001 1.388
312 O8X O OC -0.500 -8.199 -0.983 -0.759
312 CWX C C 0.000 -6.095 0.685 -1.500
312 OYX O OC -0.500 -7.313 0.772 -1.774
312 OXX O OC -0.500 -5.310 1.598 -1.842
312 "C2'" C CR16 0.000 -3.589 0.695 0.154
312 "HC2'" H H 0.000 -4.267 1.432 0.564
312 C1B C CR6 0.000 -0.936 -2.223 -1.471
312 C6B C CR16 0.000 -0.831 -2.379 -2.851
312 H6B H H 0.000 -1.420 -1.757 -3.513
312 C5B C CR16 0.000 0.023 -3.328 -3.374
312 H5B H H 0.000 0.102 -3.451 -4.447
312 C4B C CR16 0.000 0.780 -4.124 -2.531
312 H4B H H 0.000 1.447 -4.868 -2.948
312 C3B C CR16 0.000 0.688 -3.974 -1.161
312 H3B H H 0.000 1.283 -4.599 -0.507
312 C2B C CR6 0.000 -0.166 -3.025 -0.622
312 O2B O O2 0.000 -0.258 -2.876 0.725
312 CME C CH3 0.000 0.635 -3.828 1.307
312 HME3 H H 0.000 0.349 -4.806 1.016
312 HME2 H H 0.000 1.622 -3.636 0.975
312 HME1 H H 0.000 0.596 -3.750 2.363
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
312 "O6'" n/a "C6'" START
312 "C6'" "O6'" "C5'" .
312 "C1'" "C6'" C8 .
312 C8 "C1'" N4 .
312 N3 C8 C4 .
312 HN3 N3 . .
312 C4 N3 C3 .
312 C3 C4 C2 .
312 HC3 C3 . .
312 C2 C3 HC2 .
312 HC2 C2 . .
312 N4 C8 C5 .
312 C5 N4 C6 .
312 C6 C5 C1 .
312 HC6 C6 . .
312 C1 C6 C7 .
312 C7 C1 N1 .
312 N2 C7 HH21 .
312 HH22 N2 . .
312 HH21 N2 . .
312 N1 C7 HH11 .
312 HH12 N1 . .
312 HH11 N1 . .
312 "C5'" "C6'" C1B .
312 "C4'" "C5'" "C3'" .
312 "HC4'" "C4'" . .
312 "C3'" "C4'" "C2'" .
312 CVX "C3'" CWX .
312 H31B CVX . .
312 C6X CVX C7X .
312 H42A C6X . .
312 H42B C6X . .
312 C7X C6X O8X .
312 O9X C7X . .
312 O8X C7X . .
312 CWX CVX OXX .
312 OYX CWX . .
312 OXX CWX . .
312 "C2'" "C3'" "HC2'" .
312 "HC2'" "C2'" . .
312 C1B "C5'" C6B .
312 C6B C1B C5B .
312 H6B C6B . .
312 C5B C6B C4B .
312 H5B C5B . .
312 C4B C5B C3B .
312 H4B C4B . .
312 C3B C4B C2B .
312 H3B C3B . .
312 C2B C3B O2B .
312 O2B C2B CME .
312 CME O2B HME1 .
312 HME3 CME . .
312 HME2 CME . .
312 HME1 CME . END
312 C1 C2 . ADD
312 C4 C5 . ADD
312 "C1'" "C2'" . ADD
312 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
312 C1 C2 double 1.390 0.020
312 C1 C6 single 1.390 0.020
312 C7 C1 single 1.500 0.020
312 C2 C3 single 1.390 0.020
312 HC2 C2 single 1.083 0.020
312 C3 C4 double 1.390 0.020
312 HC3 C3 single 1.083 0.020
312 C4 C5 single 1.490 0.020
312 C4 N3 single 1.340 0.020
312 C6 C5 double 1.390 0.020
312 C5 N4 single 1.350 0.020
312 HC6 C6 single 1.083 0.020
312 N1 C7 single 1.332 0.020
312 N2 C7 double 1.332 0.020
312 HH11 N1 single 1.010 0.020
312 HH12 N1 single 1.010 0.020
312 HH21 N2 single 1.010 0.020
312 HH22 N2 single 1.010 0.020
312 N3 C8 single 1.340 0.020
312 HN3 N3 single 1.040 0.020
312 N4 C8 double 1.350 0.020
312 C8 "C1'" single 1.490 0.020
312 "C1'" "C2'" double 1.390 0.020
312 "C1'" "C6'" single 1.487 0.020
312 "C2'" "C3'" single 1.390 0.020
312 "HC2'" "C2'" single 1.083 0.020
312 CVX "C3'" single 1.480 0.020
312 "C3'" "C4'" double 1.390 0.020
312 CWX CVX single 1.500 0.020
312 C6X CVX single 1.524 0.020
312 H31B CVX single 1.099 0.020
312 OXX CWX deloc 1.250 0.020
312 OYX CWX deloc 1.250 0.020
312 C7X C6X single 1.510 0.020
312 H42A C6X single 1.092 0.020
312 H42B C6X single 1.092 0.020
312 O8X C7X deloc 1.250 0.020
312 O9X C7X deloc 1.250 0.020
312 "C4'" "C5'" single 1.390 0.020
312 "HC4'" "C4'" single 1.083 0.020
312 "C5'" "C6'" double 1.487 0.020
312 C1B "C5'" single 1.487 0.020
312 "C6'" "O6'" single 1.330 0.020
312 C1B C2B double 1.487 0.020
312 C6B C1B single 1.390 0.020
312 C2B C3B single 1.390 0.020
312 O2B C2B single 1.370 0.020
312 C3B C4B double 1.390 0.020
312 H3B C3B single 1.083 0.020
312 C4B C5B single 1.390 0.020
312 H4B C4B single 1.083 0.020
312 C5B C6B double 1.390 0.020
312 H5B C5B single 1.083 0.020
312 H6B C6B single 1.083 0.020
312 CME O2B single 1.426 0.020
312 HME1 CME single 1.059 0.020
312 HME2 CME single 1.059 0.020
312 HME3 CME 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
312 "O6'" "C6'" "C1'" 120.000 3.000
312 "O6'" "C6'" "C5'" 120.000 3.000
312 "C1'" "C6'" "C5'" 120.000 3.000
312 "C6'" "C1'" C8 120.000 3.000
312 "C6'" "C1'" "C2'" 120.000 3.000
312 C8 "C1'" "C2'" 120.000 3.000
312 "C1'" C8 N3 108.000 3.000
312 "C1'" C8 N4 126.000 3.000
312 N3 C8 N4 108.000 3.000
312 C8 N3 HN3 126.000 3.000
312 C8 N3 C4 108.000 3.000
312 HN3 N3 C4 126.000 3.000
312 N3 C4 C3 132.000 3.000
312 N3 C4 C5 108.000 3.000
312 C3 C4 C5 120.000 3.000
312 C4 C3 HC3 120.000 3.000
312 C4 C3 C2 120.000 3.000
312 HC3 C3 C2 120.000 3.000
312 C3 C2 HC2 120.000 3.000
312 C3 C2 C1 120.000 3.000
312 HC2 C2 C1 120.000 3.000
312 C8 N4 C5 108.000 3.000
312 N4 C5 C6 132.000 3.000
312 N4 C5 C4 108.000 3.000
312 C6 C5 C4 120.000 3.000
312 C5 C6 HC6 120.000 3.000
312 C5 C6 C1 120.000 3.000
312 HC6 C6 C1 120.000 3.000
312 C6 C1 C7 120.000 3.000
312 C6 C1 C2 120.000 3.000
312 C7 C1 C2 120.000 3.000
312 C1 C7 N2 120.000 3.000
312 C1 C7 N1 120.000 3.000
312 N2 C7 N1 120.000 3.000
312 C7 N2 HH22 120.000 3.000
312 C7 N2 HH21 120.000 3.000
312 HH22 N2 HH21 120.000 3.000
312 C7 N1 HH12 120.000 3.000
312 C7 N1 HH11 120.000 3.000
312 HH12 N1 HH11 120.000 3.000
312 "C6'" "C5'" "C4'" 120.000 3.000
312 "C6'" "C5'" C1B 120.000 3.000
312 "C4'" "C5'" C1B 120.000 3.000
312 "C5'" "C4'" "HC4'" 120.000 3.000
312 "C5'" "C4'" "C3'" 120.000 3.000
312 "HC4'" "C4'" "C3'" 120.000 3.000
312 "C4'" "C3'" CVX 120.000 3.000
312 "C4'" "C3'" "C2'" 120.000 3.000
312 CVX "C3'" "C2'" 120.000 3.000
312 "C3'" CVX H31B 109.470 3.000
312 "C3'" CVX C6X 109.470 3.000
312 "C3'" CVX CWX 109.500 3.000
312 H31B CVX C6X 108.340 3.000
312 H31B CVX CWX 108.810 3.000
312 C6X CVX CWX 109.470 3.000
312 CVX C6X H42A 109.470 3.000
312 CVX C6X H42B 109.470 3.000
312 CVX C6X C7X 109.470 3.000
312 H42A C6X H42B 107.900 3.000
312 H42A C6X C7X 109.470 3.000
312 H42B C6X C7X 109.470 3.000
312 C6X C7X O9X 118.500 3.000
312 C6X C7X O8X 118.500 3.000
312 O9X C7X O8X 123.000 3.000
312 CVX CWX OYX 118.500 3.000
312 CVX CWX OXX 118.500 3.000
312 OYX CWX OXX 123.000 3.000
312 "C3'" "C2'" "HC2'" 120.000 3.000
312 "C3'" "C2'" "C1'" 120.000 3.000
312 "HC2'" "C2'" "C1'" 120.000 3.000
312 "C5'" C1B C6B 120.000 3.000
312 "C5'" C1B C2B 120.000 3.000
312 C6B C1B C2B 120.000 3.000
312 C1B C6B H6B 120.000 3.000
312 C1B C6B C5B 120.000 3.000
312 H6B C6B C5B 120.000 3.000
312 C6B C5B H5B 120.000 3.000
312 C6B C5B C4B 120.000 3.000
312 H5B C5B C4B 120.000 3.000
312 C5B C4B H4B 120.000 3.000
312 C5B C4B C3B 120.000 3.000
312 H4B C4B C3B 120.000 3.000
312 C4B C3B H3B 120.000 3.000
312 C4B C3B C2B 120.000 3.000
312 H3B C3B C2B 120.000 3.000
312 C3B C2B O2B 120.000 3.000
312 C3B C2B C1B 120.000 3.000
312 O2B C2B C1B 120.000 3.000
312 C2B O2B CME 120.000 3.000
312 O2B CME HME3 109.470 3.000
312 O2B CME HME2 109.470 3.000
312 O2B CME HME1 109.470 3.000
312 HME3 CME HME2 109.470 3.000
312 HME3 CME HME1 109.470 3.000
312 HME2 CME HME1 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
312 CONST_1 "O6'" "C6'" "C1'" C8 0.000 0.000 0
312 CONST_2 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
312 var_1 "C6'" "C1'" C8 N4 140.262 20.000 1
312 CONST_3 "C1'" C8 N3 C4 180.000 0.000 0
312 CONST_4 C8 N3 C4 C3 180.000 0.000 0
312 CONST_5 N3 C4 C5 N4 0.000 0.000 0
312 CONST_6 N3 C4 C3 C2 180.000 0.000 0
312 CONST_7 C4 C3 C2 C1 0.000 0.000 0
312 CONST_8 "C1'" C8 N4 C5 180.000 0.000 0
312 CONST_9 C8 N4 C5 C6 180.000 0.000 0
312 CONST_10 N4 C5 C6 C1 180.000 0.000 0
312 CONST_11 C5 C6 C1 C7 180.000 0.000 0
312 CONST_12 C6 C1 C2 C3 0.000 0.000 0
312 var_2 C6 C1 C7 N1 179.993 20.000 1
312 CONST_13 C1 C7 N2 HH21 0.000 0.000 0
312 CONST_14 C1 C7 N1 HH11 180.000 0.000 0
312 CONST_15 "O6'" "C6'" "C5'" C1B 0.000 0.000 0
312 CONST_16 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
312 CONST_17 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
312 var_3 "C4'" "C3'" CVX CWX -120.021 20.000 1
312 var_4 "C3'" CVX C6X C7X -174.995 20.000 3
312 var_5 CVX C6X C7X O8X -0.046 20.000 3
312 var_6 "C3'" CVX CWX OXX 0.005 20.000 3
312 CONST_18 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
312 CONST_19 "C6'" "C5'" C1B C6B 180.000 0.000 0
312 CONST_20 "C5'" C1B C2B C3B 180.000 0.000 0
312 CONST_21 "C5'" C1B C6B C5B 180.000 0.000 0
312 CONST_22 C1B C6B C5B C4B 0.000 0.000 0
312 CONST_23 C6B C5B C4B C3B 0.000 0.000 0
312 CONST_24 C5B C4B C3B C2B 0.000 0.000 0
312 CONST_25 C4B C3B C2B O2B 180.000 0.000 0
312 var_7 C3B C2B O2B CME 0.044 20.000 1
312 var_8 C2B O2B CME HME1 -179.987 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
312 chir_01 CVX "C3'" CWX C6X positiv
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
312 plan-1 C1 0.020
312 plan-1 C2 0.020
312 plan-1 C6 0.020
312 plan-1 C7 0.020
312 plan-1 C3 0.020
312 plan-1 HC2 0.020
312 plan-1 C4 0.020
312 plan-1 HC3 0.020
312 plan-1 C5 0.020
312 plan-1 N3 0.020
312 plan-1 N4 0.020
312 plan-1 C8 0.020
312 plan-1 HC6 0.020
312 plan-1 HN3 0.020
312 plan-1 "C1'" 0.020
312 plan-2 C7 0.020
312 plan-2 C1 0.020
312 plan-2 N1 0.020
312 plan-2 N2 0.020
312 plan-2 HH21 0.020
312 plan-2 HH22 0.020
312 plan-2 HH12 0.020
312 plan-2 HH11 0.020
312 plan-3 N1 0.020
312 plan-3 C7 0.020
312 plan-3 HH11 0.020
312 plan-3 HH12 0.020
312 plan-4 "C1'" 0.020
312 plan-4 C8 0.020
312 plan-4 "C2'" 0.020
312 plan-4 "C6'" 0.020
312 plan-4 "C3'" 0.020
312 plan-4 "C4'" 0.020
312 plan-4 "C5'" 0.020
312 plan-4 "HC2'" 0.020
312 plan-4 CVX 0.020
312 plan-4 "HC4'" 0.020
312 plan-4 C1B 0.020
312 plan-4 "O6'" 0.020
312 plan-5 CWX 0.020
312 plan-5 CVX 0.020
312 plan-5 OXX 0.020
312 plan-5 OYX 0.020
312 plan-6 C7X 0.020
312 plan-6 C6X 0.020
312 plan-6 O8X 0.020
312 plan-6 O9X 0.020
312 plan-7 C1B 0.020
312 plan-7 "C5'" 0.020
312 plan-7 C2B 0.020
312 plan-7 C6B 0.020
312 plan-7 C3B 0.020
312 plan-7 C4B 0.020
312 plan-7 C5B 0.020
312 plan-7 O2B 0.020
312 plan-7 H3B 0.020
312 plan-7 H4B 0.020
312 plan-7 H5B 0.020
312 plan-7 H6B 0.020
# ------------------------------------------------------
|
