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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
JSS JSS '6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl' non-polymer 56 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JSS
#
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
JSS F13 F F 0.000 0.000 0.000 0.000
JSS C13 C CR6 0.000 -0.674 0.549 -1.034
JSS C12 C CR16 0.000 -2.059 0.538 -1.042
JSS H12 H H 0.000 -2.602 0.089 -0.220
JSS C14 C CR16 0.000 0.018 1.122 -2.087
JSS H14 H H 0.000 1.101 1.131 -2.082
JSS C15 C CR16 0.000 -0.673 1.684 -3.144
JSS H15 H H 0.000 -0.131 2.137 -3.965
JSS C16 C CR16 0.000 -2.055 1.667 -3.153
JSS H16 H H 0.000 -2.596 2.099 -3.986
JSS C11 C CR6 0.000 -2.747 1.100 -2.100
JSS C4 C CH2 0.000 -4.255 1.088 -2.109
JSS H4 H H 0.000 -4.615 0.209 -1.570
JSS H4A H H 0.000 -4.612 1.053 -3.140
JSS C3 C CH2 0.000 -4.779 2.355 -1.429
JSS H3 H H 0.000 -4.417 3.233 -1.968
JSS H3A H H 0.000 -4.420 2.389 -0.398
JSS N2 N NH1 0.000 -6.248 2.343 -1.438
JSS HN2 H H 0.000 -6.812 1.606 -1.835
JSS C2 C CH2 0.000 -6.787 3.547 -0.791
JSS H2 H H 0.000 -6.440 4.434 -1.325
JSS H2A H H 0.000 -6.443 3.589 0.244
JSS C1 C CH2 0.000 -8.315 3.499 -0.820
JSS H1 H H 0.000 -8.655 3.368 -1.849
JSS H1A H H 0.000 -8.715 4.434 -0.422
JSS O1 O O2 0.000 -8.774 2.405 -0.022
JSS "C3'" C CH1 0.000 -10.196 2.270 0.018
JSS "H3'" H H 0.000 -10.640 2.625 -0.922
JSS "C2'" C CH2 0.000 -10.774 3.055 1.216
JSS "H2'A" H H 0.000 -11.163 4.029 0.913
JSS "H2'" H H 0.000 -10.035 3.190 2.008
JSS "C4'" C CH1 0.000 -10.587 0.801 0.276
JSS "H4'" H H 0.000 -11.226 0.428 -0.537
JSS "C5'" C CH2 0.000 -11.369 0.820 1.607
JSS "H5'" H H 0.000 -10.723 0.605 2.461
JSS "H5'A" H H 0.000 -12.204 0.118 1.597
JSS "N1'" N NH1 0.000 -11.888 2.209 1.714
JSS "HN1'" H H 0.000 -12.792 2.508 2.050
JSS C7A C CH2 0.000 -9.334 -0.068 0.407
JSS H7A H H 0.000 -8.773 0.235 1.293
JSS H7AA H H 0.000 -8.709 0.060 -0.479
JSS C2A C CR6 0.000 -9.737 -1.515 0.534
JSS C3A C CR16 0.000 -9.221 -2.446 -0.344
JSS H3AA H H 0.000 -8.531 -2.141 -1.121
JSS C4A C CR6 0.000 -9.596 -3.777 -0.222
JSS C8A C CH3 0.000 -9.052 -4.820 -1.164
JSS H8AB H H 0.000 -9.766 -5.593 -1.285
JSS H8AA H H 0.000 -8.851 -4.375 -2.104
JSS H8A H H 0.000 -8.158 -5.224 -0.766
JSS C5A C CR16 0.000 -10.479 -4.125 0.784
JSS H5A H H 0.000 -10.792 -5.154 0.908
JSS C6A C CR6 0.000 -10.959 -3.134 1.634
JSS N1A N NRD6 0.000 -10.579 -1.875 1.485
JSS N6A N NH2 0.000 -11.848 -3.470 2.649
JSS HN6B H H 0.000 -12.150 -4.432 2.777
JSS HN6A H H 0.000 -12.209 -2.757 3.279
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
JSS F13 n/a C13 START
JSS C13 F13 C14 .
JSS C12 C13 H12 .
JSS H12 C12 . .
JSS C14 C13 C15 .
JSS H14 C14 . .
JSS C15 C14 C16 .
JSS H15 C15 . .
JSS C16 C15 C11 .
JSS H16 C16 . .
JSS C11 C16 C4 .
JSS C4 C11 C3 .
JSS H4 C4 . .
JSS H4A C4 . .
JSS C3 C4 N2 .
JSS H3 C3 . .
JSS H3A C3 . .
JSS N2 C3 C2 .
JSS HN2 N2 . .
JSS C2 N2 C1 .
JSS H2 C2 . .
JSS H2A C2 . .
JSS C1 C2 O1 .
JSS H1 C1 . .
JSS H1A C1 . .
JSS O1 C1 "C3'" .
JSS "C3'" O1 "C4'" .
JSS "H3'" "C3'" . .
JSS "C2'" "C3'" "H2'" .
JSS "H2'A" "C2'" . .
JSS "H2'" "C2'" . .
JSS "C4'" "C3'" C7A .
JSS "H4'" "C4'" . .
JSS "C5'" "C4'" "N1'" .
JSS "H5'" "C5'" . .
JSS "H5'A" "C5'" . .
JSS "N1'" "C5'" "HN1'" .
JSS "HN1'" "N1'" . .
JSS C7A "C4'" C2A .
JSS H7A C7A . .
JSS H7AA C7A . .
JSS C2A C7A C3A .
JSS C3A C2A C4A .
JSS H3AA C3A . .
JSS C4A C3A C5A .
JSS C8A C4A H8A .
JSS H8AB C8A . .
JSS H8AA C8A . .
JSS H8A C8A . .
JSS C5A C4A C6A .
JSS H5A C5A . .
JSS C6A C5A N6A .
JSS N1A C6A . .
JSS N6A C6A HN6A .
JSS HN6B N6A . .
JSS HN6A N6A . END
JSS "N1'" "C2'" . ADD
JSS C11 C12 . ADD
JSS N1A C2A . 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
JSS O1 C1 single 1.426 0.020
JSS C1 C2 single 1.524 0.020
JSS H1 C1 single 1.092 0.020
JSS H1A C1 single 1.092 0.020
JSS "C3'" O1 single 1.426 0.020
JSS C2 N2 single 1.450 0.020
JSS H2 C2 single 1.092 0.020
JSS H2A C2 single 1.092 0.020
JSS N2 C3 single 1.450 0.020
JSS HN2 N2 single 1.010 0.020
JSS C3 C4 single 1.524 0.020
JSS H3 C3 single 1.092 0.020
JSS H3A C3 single 1.092 0.020
JSS C4 C11 single 1.511 0.020
JSS H4 C4 single 1.092 0.020
JSS H4A C4 single 1.092 0.020
JSS "N1'" "C2'" single 1.450 0.020
JSS "N1'" "C5'" single 1.450 0.020
JSS "HN1'" "N1'" single 1.010 0.020
JSS C11 C16 double 1.390 0.020
JSS C11 C12 single 1.390 0.020
JSS C12 C13 double 1.390 0.020
JSS H12 C12 single 1.083 0.020
JSS C14 C13 single 1.390 0.020
JSS C13 F13 single 1.345 0.020
JSS C15 C14 double 1.390 0.020
JSS H14 C14 single 1.083 0.020
JSS C16 C15 single 1.390 0.020
JSS H15 C15 single 1.083 0.020
JSS H16 C16 single 1.083 0.020
JSS N1A C2A double 1.350 0.020
JSS N1A C6A single 1.350 0.020
JSS "C2'" "C3'" single 1.524 0.020
JSS "H2'" "C2'" single 1.092 0.020
JSS "H2'A" "C2'" single 1.092 0.020
JSS C2A C7A single 1.511 0.020
JSS C3A C2A single 1.390 0.020
JSS "C4'" "C3'" single 1.524 0.020
JSS "H3'" "C3'" single 1.099 0.020
JSS C4A C3A double 1.390 0.020
JSS H3AA C3A single 1.083 0.020
JSS "C5'" "C4'" single 1.524 0.020
JSS C7A "C4'" single 1.524 0.020
JSS "H4'" "C4'" single 1.099 0.020
JSS C5A C4A single 1.390 0.020
JSS C8A C4A single 1.506 0.020
JSS "H5'" "C5'" single 1.092 0.020
JSS "H5'A" "C5'" single 1.092 0.020
JSS C6A C5A double 1.390 0.020
JSS H5A C5A single 1.083 0.020
JSS N6A C6A single 1.355 0.020
JSS HN6A N6A single 1.010 0.020
JSS HN6B N6A single 1.010 0.020
JSS H7A C7A single 1.092 0.020
JSS H7AA C7A single 1.092 0.020
JSS H8A C8A single 1.059 0.020
JSS H8AA C8A single 1.059 0.020
JSS H8AB C8A 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
JSS F13 C13 C12 120.000 3.000
JSS F13 C13 C14 120.000 3.000
JSS C12 C13 C14 120.000 3.000
JSS C13 C12 H12 120.000 3.000
JSS C13 C12 C11 120.000 3.000
JSS H12 C12 C11 120.000 3.000
JSS C13 C14 H14 120.000 3.000
JSS C13 C14 C15 120.000 3.000
JSS H14 C14 C15 120.000 3.000
JSS C14 C15 H15 120.000 3.000
JSS C14 C15 C16 120.000 3.000
JSS H15 C15 C16 120.000 3.000
JSS C15 C16 H16 120.000 3.000
JSS C15 C16 C11 120.000 3.000
JSS H16 C16 C11 120.000 3.000
JSS C16 C11 C4 120.000 3.000
JSS C16 C11 C12 120.000 3.000
JSS C4 C11 C12 120.000 3.000
JSS C11 C4 H4 109.470 3.000
JSS C11 C4 H4A 109.470 3.000
JSS C11 C4 C3 109.470 3.000
JSS H4 C4 H4A 107.900 3.000
JSS H4 C4 C3 109.470 3.000
JSS H4A C4 C3 109.470 3.000
JSS C4 C3 H3 109.470 3.000
JSS C4 C3 H3A 109.470 3.000
JSS C4 C3 N2 112.000 3.000
JSS H3 C3 H3A 107.900 3.000
JSS H3 C3 N2 109.470 3.000
JSS H3A C3 N2 109.470 3.000
JSS C3 N2 HN2 118.500 3.000
JSS C3 N2 C2 120.000 3.000
JSS HN2 N2 C2 118.500 3.000
JSS N2 C2 H2 109.470 3.000
JSS N2 C2 H2A 109.470 3.000
JSS N2 C2 C1 112.000 3.000
JSS H2 C2 H2A 107.900 3.000
JSS H2 C2 C1 109.470 3.000
JSS H2A C2 C1 109.470 3.000
JSS C2 C1 H1 109.470 3.000
JSS C2 C1 H1A 109.470 3.000
JSS C2 C1 O1 109.470 3.000
JSS H1 C1 H1A 107.900 3.000
JSS H1 C1 O1 109.470 3.000
JSS H1A C1 O1 109.470 3.000
JSS C1 O1 "C3'" 111.800 3.000
JSS O1 "C3'" "H3'" 109.470 3.000
JSS O1 "C3'" "C2'" 109.470 3.000
JSS O1 "C3'" "C4'" 109.470 3.000
JSS "H3'" "C3'" "C2'" 108.340 3.000
JSS "H3'" "C3'" "C4'" 108.340 3.000
JSS "C2'" "C3'" "C4'" 111.000 3.000
JSS "C3'" "C2'" "H2'A" 109.470 3.000
JSS "C3'" "C2'" "H2'" 109.470 3.000
JSS "C3'" "C2'" "N1'" 110.000 3.000
JSS "H2'A" "C2'" "H2'" 107.900 3.000
JSS "H2'A" "C2'" "N1'" 109.470 3.000
JSS "H2'" "C2'" "N1'" 109.470 3.000
JSS "C3'" "C4'" "H4'" 108.340 3.000
JSS "C3'" "C4'" "C5'" 111.000 3.000
JSS "C3'" "C4'" C7A 111.000 3.000
JSS "H4'" "C4'" "C5'" 108.340 3.000
JSS "H4'" "C4'" C7A 108.340 3.000
JSS "C5'" "C4'" C7A 109.470 3.000
JSS "C4'" "C5'" "H5'" 109.470 3.000
JSS "C4'" "C5'" "H5'A" 109.470 3.000
JSS "C4'" "C5'" "N1'" 110.000 3.000
JSS "H5'" "C5'" "H5'A" 107.900 3.000
JSS "H5'" "C5'" "N1'" 109.470 3.000
JSS "H5'A" "C5'" "N1'" 109.470 3.000
JSS "C5'" "N1'" "HN1'" 118.500 3.000
JSS "C5'" "N1'" "C2'" 120.000 3.000
JSS "HN1'" "N1'" "C2'" 118.500 3.000
JSS "C4'" C7A H7A 109.470 3.000
JSS "C4'" C7A H7AA 109.470 3.000
JSS "C4'" C7A C2A 109.470 3.000
JSS H7A C7A H7AA 107.900 3.000
JSS H7A C7A C2A 109.470 3.000
JSS H7AA C7A C2A 109.470 3.000
JSS C7A C2A C3A 120.000 3.000
JSS C7A C2A N1A 120.000 3.000
JSS C3A C2A N1A 120.000 3.000
JSS C2A C3A H3AA 120.000 3.000
JSS C2A C3A C4A 120.000 3.000
JSS H3AA C3A C4A 120.000 3.000
JSS C3A C4A C8A 120.000 3.000
JSS C3A C4A C5A 120.000 3.000
JSS C8A C4A C5A 120.000 3.000
JSS C4A C8A H8AB 109.470 3.000
JSS C4A C8A H8AA 109.470 3.000
JSS C4A C8A H8A 109.470 3.000
JSS H8AB C8A H8AA 109.470 3.000
JSS H8AB C8A H8A 109.470 3.000
JSS H8AA C8A H8A 109.470 3.000
JSS C4A C5A H5A 120.000 3.000
JSS C4A C5A C6A 120.000 3.000
JSS H5A C5A C6A 120.000 3.000
JSS C5A C6A N1A 120.000 3.000
JSS C5A C6A N6A 120.000 3.000
JSS N1A C6A N6A 120.000 3.000
JSS C6A N1A C2A 120.000 3.000
JSS C6A N6A HN6B 120.000 3.000
JSS C6A N6A HN6A 120.000 3.000
JSS HN6B N6A HN6A 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
JSS CONST_1 F13 C13 C12 C11 180.000 0.000 0
JSS CONST_2 F13 C13 C14 C15 180.000 0.000 0
JSS CONST_3 C13 C14 C15 C16 0.000 0.000 0
JSS CONST_4 C14 C15 C16 C11 0.000 0.000 0
JSS CONST_5 C15 C16 C11 C4 180.000 0.000 0
JSS CONST_6 C16 C11 C12 C13 0.000 0.000 0
JSS var_1 C16 C11 C4 C3 -90.289 20.000 2
JSS var_2 C11 C4 C3 N2 179.992 20.000 3
JSS var_3 C4 C3 N2 C2 179.977 20.000 3
JSS var_4 C3 N2 C2 C1 179.987 20.000 3
JSS var_5 N2 C2 C1 O1 65.032 20.000 3
JSS var_6 C2 C1 O1 "C3'" -180.000 20.000 1
JSS var_7 C1 O1 "C3'" "C4'" 152.886 20.000 1
JSS var_8 O1 "C3'" "C2'" "N1'" -150.000 20.000 3
JSS var_9 O1 "C3'" "C4'" C7A 0.000 20.000 3
JSS var_10 "C3'" "C4'" "C5'" "N1'" 30.000 20.000 3
JSS var_11 "C4'" "C5'" "N1'" "C2'" -30.000 20.000 3
JSS var_12 "C5'" "N1'" "C2'" "C3'" 30.000 20.000 3
JSS var_13 "C3'" "C4'" C7A C2A -174.991 20.000 3
JSS var_14 "C4'" C7A C2A C3A 124.989 20.000 2
JSS CONST_7 C7A C2A C3A C4A 180.000 0.000 0
JSS CONST_8 C2A C3A C4A C5A 0.000 0.000 0
JSS var_15 C3A C4A C8A H8A 90.042 20.000 1
JSS CONST_9 C3A C4A C5A C6A 0.000 0.000 0
JSS CONST_10 C4A C5A C6A N6A 180.000 0.000 0
JSS CONST_11 C5A C6A N1A C2A 0.000 0.000 0
JSS CONST_12 C6A N1A C2A C7A 180.000 0.000 0
JSS CONST_13 C5A C6A N6A HN6A -179.984 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
JSS chir_01 "C3'" O1 "C2'" "C4'" positiv
JSS chir_02 "C4'" "C3'" "C5'" C7A 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
JSS plan-1 N2 0.020
JSS plan-1 C2 0.020
JSS plan-1 C3 0.020
JSS plan-1 HN2 0.020
JSS plan-2 "N1'" 0.020
JSS plan-2 "C2'" 0.020
JSS plan-2 "C5'" 0.020
JSS plan-2 "HN1'" 0.020
JSS plan-3 C11 0.020
JSS plan-3 C4 0.020
JSS plan-3 C12 0.020
JSS plan-3 C16 0.020
JSS plan-3 C13 0.020
JSS plan-3 C14 0.020
JSS plan-3 C15 0.020
JSS plan-3 H12 0.020
JSS plan-3 F13 0.020
JSS plan-3 H14 0.020
JSS plan-3 H15 0.020
JSS plan-3 H16 0.020
JSS plan-4 N1A 0.020
JSS plan-4 C2A 0.020
JSS plan-4 C6A 0.020
JSS plan-4 C3A 0.020
JSS plan-4 C4A 0.020
JSS plan-4 C5A 0.020
JSS plan-4 C7A 0.020
JSS plan-4 H3AA 0.020
JSS plan-4 C8A 0.020
JSS plan-4 H5A 0.020
JSS plan-4 N6A 0.020
JSS plan-4 HN6B 0.020
JSS plan-4 HN6A 0.020
JSS plan-5 N6A 0.020
JSS plan-5 C6A 0.020
JSS plan-5 HN6A 0.020
JSS plan-5 HN6B 0.020
# ------------------------------------------------------
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