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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
JI7 JI7 '"N-{(3R,4S)-4-[(6-amino-4-methylpyri' non-polymer 54 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JI7
#
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
JI7 CL CL CL 0.000 0.000 0.000 0.000
JI7 C22 C CR6 0.000 -1.352 1.076 -0.161
JI7 C23 C CR16 0.000 -1.246 2.210 -0.946
JI7 H23 H H 0.000 -0.318 2.426 -1.461
JI7 C24 C CR16 0.000 -2.323 3.066 -1.074
JI7 H24 H H 0.000 -2.239 3.953 -1.690
JI7 C25 C CR16 0.000 -3.507 2.790 -0.417
JI7 H25 H H 0.000 -4.351 3.462 -0.517
JI7 C21 C CR16 0.000 -2.537 0.804 0.502
JI7 H21 H H 0.000 -2.619 -0.079 1.124
JI7 C26 C CR6 0.000 -3.615 1.658 0.369
JI7 C12 C CH2 0.000 -4.906 1.358 1.084
JI7 H121 H H 0.000 -5.414 2.294 1.326
JI7 H122 H H 0.000 -4.692 0.813 2.006
JI7 N11 N NH1 0.000 -5.768 0.541 0.220
JI7 HN11 H H 0.000 -5.519 0.234 -0.710
JI7 C10 C CH2 0.000 -7.039 0.228 0.886
JI7 H101 H H 0.000 -7.561 1.157 1.125
JI7 H102 H H 0.000 -6.840 -0.324 1.807
JI7 C9 C CH2 0.000 -7.907 -0.622 -0.044
JI7 H91 H H 0.000 -7.382 -1.549 -0.283
JI7 H92 H H 0.000 -8.103 -0.069 -0.964
JI7 N8 N NH1 0.000 -9.178 -0.934 0.623
JI7 HN8 H H 0.000 -9.428 -0.628 1.552
JI7 "C3'" C CH1 0.000 -10.039 -1.751 -0.243
JI7 "H3'" H H 0.000 -9.873 -1.506 -1.301
JI7 "C2'" C CH2 0.000 -9.801 -3.261 0.014
JI7 "H2'1" H H 0.000 -9.631 -3.482 1.070
JI7 "H2'2" H H 0.000 -8.975 -3.660 -0.578
JI7 "N1'" N NH1 0.000 -11.075 -3.886 -0.426
JI7 "HN1'" H H 0.000 -11.185 -4.756 -0.927
JI7 "C5'" C CH2 0.000 -12.148 -2.972 0.021
JI7 "H5'1" H H 0.000 -12.536 -3.281 0.994
JI7 "H5'2" H H 0.000 -12.964 -2.953 -0.705
JI7 "C4'" C CH1 0.000 -11.527 -1.567 0.136
JI7 "H4'" H H 0.000 -11.616 -1.193 1.165
JI7 C7 C CH2 0.000 -12.207 -0.605 -0.841
JI7 H71 H H 0.000 -12.177 -1.027 -1.848
JI7 H72 H H 0.000 -11.683 0.353 -0.833
JI7 C2 C CR6 0.000 -13.641 -0.398 -0.424
JI7 C3 C CR16 0.000 -14.109 0.883 -0.208
JI7 H3 H H 0.000 -13.453 1.734 -0.337
JI7 C4 C CR6 0.000 -15.431 1.069 0.175
JI7 C8 C CH3 0.000 -15.975 2.452 0.417
JI7 H83 H H 0.000 -15.466 3.146 -0.200
JI7 H82 H H 0.000 -17.010 2.469 0.189
JI7 H81 H H 0.000 -15.834 2.714 1.434
JI7 N1 N NRD6 0.000 -14.432 -1.442 -0.271
JI7 C6 C CR6 0.000 -15.696 -1.307 0.100
JI7 N6 N NH2 0.000 -16.494 -2.435 0.250
JI7 HN62 H H 0.000 -17.466 -2.348 0.535
JI7 HN61 H H 0.000 -16.117 -3.363 0.078
JI7 C5 C CR16 0.000 -16.236 -0.045 0.329
JI7 H5 H H 0.000 -17.272 0.063 0.624
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
JI7 CL n/a C22 START
JI7 C22 CL C21 .
JI7 C23 C22 C24 .
JI7 H23 C23 . .
JI7 C24 C23 C25 .
JI7 H24 C24 . .
JI7 C25 C24 H25 .
JI7 H25 C25 . .
JI7 C21 C22 C26 .
JI7 H21 C21 . .
JI7 C26 C21 C12 .
JI7 C12 C26 N11 .
JI7 H121 C12 . .
JI7 H122 C12 . .
JI7 N11 C12 C10 .
JI7 HN11 N11 . .
JI7 C10 N11 C9 .
JI7 H101 C10 . .
JI7 H102 C10 . .
JI7 C9 C10 N8 .
JI7 H91 C9 . .
JI7 H92 C9 . .
JI7 N8 C9 "C3'" .
JI7 HN8 N8 . .
JI7 "C3'" N8 "C2'" .
JI7 "H3'" "C3'" . .
JI7 "C2'" "C3'" "N1'" .
JI7 "H2'1" "C2'" . .
JI7 "H2'2" "C2'" . .
JI7 "N1'" "C2'" "C5'" .
JI7 "HN1'" "N1'" . .
JI7 "C5'" "N1'" "C4'" .
JI7 "H5'1" "C5'" . .
JI7 "H5'2" "C5'" . .
JI7 "C4'" "C5'" C7 .
JI7 "H4'" "C4'" . .
JI7 C7 "C4'" C2 .
JI7 H71 C7 . .
JI7 H72 C7 . .
JI7 C2 C7 N1 .
JI7 C3 C2 C4 .
JI7 H3 C3 . .
JI7 C4 C3 C8 .
JI7 C8 C4 H81 .
JI7 H83 C8 . .
JI7 H82 C8 . .
JI7 H81 C8 . .
JI7 N1 C2 C6 .
JI7 C6 N1 C5 .
JI7 N6 C6 HN61 .
JI7 HN62 N6 . .
JI7 HN61 N6 . .
JI7 C5 C6 H5 .
JI7 H5 C5 . END
JI7 C5 C4 . ADD
JI7 "C4'" "C3'" . ADD
JI7 C26 C25 . 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
JI7 C22 CL single 1.795 0.020
JI7 C23 C22 double 1.390 0.020
JI7 C21 C22 single 1.390 0.020
JI7 C24 C23 single 1.390 0.020
JI7 C26 C21 double 1.390 0.020
JI7 C25 C24 double 1.390 0.020
JI7 C26 C25 single 1.390 0.020
JI7 C12 C26 single 1.511 0.020
JI7 N11 C12 single 1.450 0.020
JI7 C10 N11 single 1.450 0.020
JI7 C9 C10 single 1.524 0.020
JI7 "N1'" "C2'" single 1.450 0.020
JI7 "C2'" "C3'" single 1.524 0.020
JI7 "C5'" "N1'" single 1.450 0.020
JI7 "C3'" N8 single 1.450 0.020
JI7 "C4'" "C3'" single 1.524 0.020
JI7 N8 C9 single 1.450 0.020
JI7 C7 "C4'" single 1.524 0.020
JI7 C2 C7 single 1.511 0.020
JI7 N1 C2 double 1.350 0.020
JI7 C6 N1 single 1.350 0.020
JI7 "C4'" "C5'" single 1.524 0.020
JI7 N6 C6 single 1.355 0.020
JI7 C3 C2 single 1.390 0.020
JI7 C5 C6 double 1.390 0.020
JI7 C4 C3 double 1.390 0.020
JI7 C5 C4 single 1.390 0.020
JI7 C8 C4 single 1.506 0.020
JI7 H5 C5 single 1.083 0.020
JI7 H3 C3 single 1.083 0.020
JI7 H71 C7 single 1.092 0.020
JI7 H72 C7 single 1.092 0.020
JI7 "H4'" "C4'" single 1.099 0.020
JI7 "H3'" "C3'" single 1.099 0.020
JI7 "H2'1" "C2'" single 1.092 0.020
JI7 "H2'2" "C2'" single 1.092 0.020
JI7 "HN1'" "N1'" single 1.010 0.020
JI7 "H5'1" "C5'" single 1.092 0.020
JI7 "H5'2" "C5'" single 1.092 0.020
JI7 HN8 N8 single 1.010 0.020
JI7 H91 C9 single 1.092 0.020
JI7 H92 C9 single 1.092 0.020
JI7 H101 C10 single 1.092 0.020
JI7 H102 C10 single 1.092 0.020
JI7 HN11 N11 single 1.010 0.020
JI7 H121 C12 single 1.092 0.020
JI7 H122 C12 single 1.092 0.020
JI7 H25 C25 single 1.083 0.020
JI7 H24 C24 single 1.083 0.020
JI7 H23 C23 single 1.083 0.020
JI7 H21 C21 single 1.083 0.020
JI7 H81 C8 single 1.059 0.020
JI7 H82 C8 single 1.059 0.020
JI7 H83 C8 single 1.059 0.020
JI7 HN61 N6 single 1.010 0.020
JI7 HN62 N6 single 1.010 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
JI7 CL C22 C23 120.000 3.000
JI7 CL C22 C21 120.000 3.000
JI7 C23 C22 C21 120.000 3.000
JI7 C22 C23 H23 120.000 3.000
JI7 C22 C23 C24 120.000 3.000
JI7 H23 C23 C24 120.000 3.000
JI7 C23 C24 H24 120.000 3.000
JI7 C23 C24 C25 120.000 3.000
JI7 H24 C24 C25 120.000 3.000
JI7 C24 C25 H25 120.000 3.000
JI7 C24 C25 C26 120.000 3.000
JI7 H25 C25 C26 120.000 3.000
JI7 C22 C21 H21 120.000 3.000
JI7 C22 C21 C26 120.000 3.000
JI7 H21 C21 C26 120.000 3.000
JI7 C21 C26 C12 120.000 3.000
JI7 C21 C26 C25 120.000 3.000
JI7 C12 C26 C25 120.000 3.000
JI7 C26 C12 H121 109.470 3.000
JI7 C26 C12 H122 109.470 3.000
JI7 C26 C12 N11 109.500 3.000
JI7 H121 C12 H122 107.900 3.000
JI7 H121 C12 N11 109.470 3.000
JI7 H122 C12 N11 109.470 3.000
JI7 C12 N11 HN11 118.500 3.000
JI7 C12 N11 C10 120.000 3.000
JI7 HN11 N11 C10 118.500 3.000
JI7 N11 C10 H101 109.470 3.000
JI7 N11 C10 H102 109.470 3.000
JI7 N11 C10 C9 112.000 3.000
JI7 H101 C10 H102 107.900 3.000
JI7 H101 C10 C9 109.470 3.000
JI7 H102 C10 C9 109.470 3.000
JI7 C10 C9 H91 109.470 3.000
JI7 C10 C9 H92 109.470 3.000
JI7 C10 C9 N8 112.000 3.000
JI7 H91 C9 H92 107.900 3.000
JI7 H91 C9 N8 109.470 3.000
JI7 H92 C9 N8 109.470 3.000
JI7 C9 N8 HN8 118.500 3.000
JI7 C9 N8 "C3'" 120.000 3.000
JI7 HN8 N8 "C3'" 118.500 3.000
JI7 N8 "C3'" "H3'" 108.550 3.000
JI7 N8 "C3'" "C2'" 110.000 3.000
JI7 N8 "C3'" "C4'" 110.000 3.000
JI7 "H3'" "C3'" "C2'" 108.340 3.000
JI7 "H3'" "C3'" "C4'" 108.340 3.000
JI7 "C2'" "C3'" "C4'" 111.000 3.000
JI7 "C3'" "C2'" "H2'1" 109.470 3.000
JI7 "C3'" "C2'" "H2'2" 109.470 3.000
JI7 "C3'" "C2'" "N1'" 110.000 3.000
JI7 "H2'1" "C2'" "H2'2" 107.900 3.000
JI7 "H2'1" "C2'" "N1'" 109.470 3.000
JI7 "H2'2" "C2'" "N1'" 109.470 3.000
JI7 "C2'" "N1'" "HN1'" 118.500 3.000
JI7 "C2'" "N1'" "C5'" 120.000 3.000
JI7 "HN1'" "N1'" "C5'" 118.500 3.000
JI7 "N1'" "C5'" "H5'1" 109.470 3.000
JI7 "N1'" "C5'" "H5'2" 109.470 3.000
JI7 "N1'" "C5'" "C4'" 110.000 3.000
JI7 "H5'1" "C5'" "H5'2" 107.900 3.000
JI7 "H5'1" "C5'" "C4'" 109.470 3.000
JI7 "H5'2" "C5'" "C4'" 109.470 3.000
JI7 "C5'" "C4'" "H4'" 108.340 3.000
JI7 "C5'" "C4'" C7 109.470 3.000
JI7 "C5'" "C4'" "C3'" 111.000 3.000
JI7 "H4'" "C4'" C7 108.340 3.000
JI7 "H4'" "C4'" "C3'" 108.340 3.000
JI7 C7 "C4'" "C3'" 111.000 3.000
JI7 "C4'" C7 H71 109.470 3.000
JI7 "C4'" C7 H72 109.470 3.000
JI7 "C4'" C7 C2 109.470 3.000
JI7 H71 C7 H72 107.900 3.000
JI7 H71 C7 C2 109.470 3.000
JI7 H72 C7 C2 109.470 3.000
JI7 C7 C2 C3 120.000 3.000
JI7 C7 C2 N1 120.000 3.000
JI7 C3 C2 N1 120.000 3.000
JI7 C2 C3 H3 120.000 3.000
JI7 C2 C3 C4 120.000 3.000
JI7 H3 C3 C4 120.000 3.000
JI7 C3 C4 C8 120.000 3.000
JI7 C3 C4 C5 120.000 3.000
JI7 C8 C4 C5 120.000 3.000
JI7 C4 C8 H83 109.470 3.000
JI7 C4 C8 H82 109.470 3.000
JI7 C4 C8 H81 109.470 3.000
JI7 H83 C8 H82 109.470 3.000
JI7 H83 C8 H81 109.470 3.000
JI7 H82 C8 H81 109.470 3.000
JI7 C2 N1 C6 120.000 3.000
JI7 N1 C6 N6 120.000 3.000
JI7 N1 C6 C5 120.000 3.000
JI7 N6 C6 C5 120.000 3.000
JI7 C6 N6 HN62 120.000 3.000
JI7 C6 N6 HN61 120.000 3.000
JI7 HN62 N6 HN61 120.000 3.000
JI7 C6 C5 H5 120.000 3.000
JI7 C6 C5 C4 120.000 3.000
JI7 H5 C5 C4 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
JI7 CONST_1 CL C22 C23 C24 180.000 0.000 0
JI7 CONST_2 C22 C23 C24 C25 0.000 0.000 0
JI7 CONST_3 C23 C24 C25 C26 0.000 0.000 0
JI7 CONST_4 CL C22 C21 C26 180.000 0.000 0
JI7 CONST_5 C22 C21 C26 C12 180.000 0.000 0
JI7 CONST_6 C21 C26 C25 C24 0.000 0.000 0
JI7 var_1 C21 C26 C12 N11 -90.234 20.000 2
JI7 var_2 C26 C12 N11 C10 -179.982 20.000 3
JI7 var_3 C12 N11 C10 C9 -179.989 20.000 3
JI7 var_4 N11 C10 C9 N8 -179.989 20.000 3
JI7 var_5 C10 C9 N8 "C3'" 179.984 20.000 3
JI7 var_6 C9 N8 "C3'" "C2'" 91.488 20.000 3
JI7 var_7 N8 "C3'" "C2'" "N1'" 150.000 20.000 3
JI7 var_8 "C3'" "C2'" "N1'" "C5'" -30.000 20.000 3
JI7 var_9 "C2'" "N1'" "C5'" "C4'" 30.000 20.000 3
JI7 var_10 "N1'" "C5'" "C4'" C7 120.000 20.000 3
JI7 var_11 "C5'" "C4'" "C3'" N8 -150.000 20.000 3
JI7 var_12 "C5'" "C4'" C7 C2 66.500 20.000 3
JI7 var_13 "C4'" C7 C2 N1 -55.088 20.000 2
JI7 CONST_7 C7 C2 C3 C4 180.000 0.000 0
JI7 CONST_8 C2 C3 C4 C8 180.000 0.000 0
JI7 var_14 C3 C4 C8 H81 -89.994 20.000 1
JI7 CONST_9 C7 C2 N1 C6 180.000 0.000 0
JI7 CONST_10 C2 N1 C6 C5 0.000 0.000 0
JI7 CONST_11 N1 C6 N6 HN61 -0.040 0.000 0
JI7 CONST_12 N1 C6 C5 C4 0.000 0.000 0
JI7 CONST_13 C6 C5 C4 C3 0.000 0.000 0
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
JI7 chir_01 "C4'" C7 "C3'" "C5'" positiv
JI7 chir_02 "C3'" "C4'" "C2'" N8 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
JI7 plan-1 C5 0.020
JI7 plan-1 C4 0.020
JI7 plan-1 C6 0.020
JI7 plan-1 H5 0.020
JI7 plan-1 C3 0.020
JI7 plan-1 C2 0.020
JI7 plan-1 N1 0.020
JI7 plan-1 C8 0.020
JI7 plan-1 H3 0.020
JI7 plan-1 C7 0.020
JI7 plan-1 N6 0.020
JI7 plan-1 HN62 0.020
JI7 plan-1 HN61 0.020
JI7 plan-2 "N1'" 0.020
JI7 plan-2 "C2'" 0.020
JI7 plan-2 "C5'" 0.020
JI7 plan-2 "HN1'" 0.020
JI7 plan-3 N8 0.020
JI7 plan-3 "C3'" 0.020
JI7 plan-3 C9 0.020
JI7 plan-3 HN8 0.020
JI7 plan-4 N11 0.020
JI7 plan-4 C10 0.020
JI7 plan-4 C12 0.020
JI7 plan-4 HN11 0.020
JI7 plan-5 C26 0.020
JI7 plan-5 C12 0.020
JI7 plan-5 C25 0.020
JI7 plan-5 C21 0.020
JI7 plan-5 C24 0.020
JI7 plan-5 C23 0.020
JI7 plan-5 C22 0.020
JI7 plan-5 H25 0.020
JI7 plan-5 H24 0.020
JI7 plan-5 H23 0.020
JI7 plan-5 CL 0.020
JI7 plan-5 H21 0.020
JI7 plan-6 N6 0.020
JI7 plan-6 C6 0.020
JI7 plan-6 HN61 0.020
JI7 plan-6 HN62 0.020
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