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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
JRS JRS '6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl' non-polymer 56 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JRS
#
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
JRS F13 F F 0.000 0.000 0.000 0.000
JRS C13 C CR6 0.000 -1.164 0.581 0.365
JRS C12 C CR16 0.000 -2.323 -0.174 0.435
JRS H12 H H 0.000 -2.297 -1.230 0.199
JRS C14 C CR16 0.000 -1.199 1.931 0.668
JRS H14 H H 0.000 -0.294 2.522 0.614
JRS C15 C CR16 0.000 -2.391 2.524 1.041
JRS H15 H H 0.000 -2.418 3.580 1.282
JRS C16 C CR16 0.000 -3.548 1.770 1.106
JRS H16 H H 0.000 -4.483 2.237 1.391
JRS C11 C CR6 0.000 -3.513 0.421 0.808
JRS C4 C CH2 0.000 -4.775 -0.400 0.884
JRS H4 H H 0.000 -5.436 0.019 1.645
JRS H4A H H 0.000 -4.523 -1.429 1.149
JRS C3 C CH2 0.000 -5.479 -0.380 -0.474
JRS H3 H H 0.000 -4.816 -0.799 -1.234
JRS H3A H H 0.000 -5.730 0.650 -0.738
JRS N2 N NH1 0.000 -6.708 -1.181 -0.400
JRS HN2 H H 0.000 -7.027 -1.664 0.428
JRS C2 C CH2 0.000 -7.412 -1.184 -1.689
JRS H2 H H 0.000 -6.763 -1.609 -2.457
JRS H2A H H 0.000 -7.676 -0.160 -1.963
JRS C1 C CH2 0.000 -8.685 -2.026 -1.573
JRS H1 H H 0.000 -8.428 -3.025 -1.215
JRS H1A H H 0.000 -9.160 -2.103 -2.553
JRS O1 O O2 0.000 -9.585 -1.405 -0.652
JRS "C3'" C CH1 0.000 -10.811 -2.115 -0.469
JRS "H3'" H H 0.000 -11.109 -2.629 -1.394
JRS "C2'" C CH2 0.000 -10.705 -3.114 0.710
JRS "H2'A" H H 0.000 -10.099 -2.713 1.525
JRS "H2'" H H 0.000 -10.295 -4.074 0.391
JRS "C4'" C CH1 0.000 -11.934 -1.166 0.024
JRS "H4'" H H 0.000 -11.528 -0.400 0.699
JRS "C5'" C CH2 0.000 -12.883 -2.116 0.785
JRS "H5'" H H 0.000 -13.712 -2.423 0.144
JRS "H5'A" H H 0.000 -13.276 -1.629 1.679
JRS "N1'" N NH1 0.000 -12.096 -3.300 1.173
JRS "HN1'" H H 0.000 -12.449 -4.104 1.673
JRS C7A C CH2 0.000 -12.654 -0.517 -1.160
JRS H7A H H 0.000 -13.172 -1.287 -1.737
JRS H7AA H H 0.000 -11.924 -0.016 -1.799
JRS C2A C CR6 0.000 -13.653 0.489 -0.651
JRS C3A C CR16 0.000 -13.599 1.792 -1.102
JRS H3AA H H 0.000 -12.843 2.092 -1.817
JRS C4A C CR6 0.000 -14.522 2.715 -0.630
JRS C8A C CH3 0.000 -14.492 4.146 -1.101
JRS H8AB H H 0.000 -14.856 4.778 -0.333
JRS H8AA H H 0.000 -13.496 4.418 -1.339
JRS H8A H H 0.000 -15.101 4.248 -1.961
JRS C5A C CR16 0.000 -15.472 2.292 0.283
JRS H5A H H 0.000 -16.207 2.985 0.672
JRS C6A C CR6 0.000 -15.469 0.963 0.694
JRS N1A N NRD6 0.000 -14.570 0.113 0.220
JRS N6A N NH2 0.000 -16.416 0.523 1.611
JRS HN6B H H 0.000 -17.112 1.163 1.984
JRS HN6A H H 0.000 -16.427 -0.445 1.921
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
JRS F13 n/a C13 START
JRS C13 F13 C14 .
JRS C12 C13 H12 .
JRS H12 C12 . .
JRS C14 C13 C15 .
JRS H14 C14 . .
JRS C15 C14 C16 .
JRS H15 C15 . .
JRS C16 C15 C11 .
JRS H16 C16 . .
JRS C11 C16 C4 .
JRS C4 C11 C3 .
JRS H4 C4 . .
JRS H4A C4 . .
JRS C3 C4 N2 .
JRS H3 C3 . .
JRS H3A C3 . .
JRS N2 C3 C2 .
JRS HN2 N2 . .
JRS C2 N2 C1 .
JRS H2 C2 . .
JRS H2A C2 . .
JRS C1 C2 O1 .
JRS H1 C1 . .
JRS H1A C1 . .
JRS O1 C1 "C3'" .
JRS "C3'" O1 "C4'" .
JRS "H3'" "C3'" . .
JRS "C2'" "C3'" "H2'" .
JRS "H2'A" "C2'" . .
JRS "H2'" "C2'" . .
JRS "C4'" "C3'" C7A .
JRS "H4'" "C4'" . .
JRS "C5'" "C4'" "N1'" .
JRS "H5'" "C5'" . .
JRS "H5'A" "C5'" . .
JRS "N1'" "C5'" "HN1'" .
JRS "HN1'" "N1'" . .
JRS C7A "C4'" C2A .
JRS H7A C7A . .
JRS H7AA C7A . .
JRS C2A C7A C3A .
JRS C3A C2A C4A .
JRS H3AA C3A . .
JRS C4A C3A C5A .
JRS C8A C4A H8A .
JRS H8AB C8A . .
JRS H8AA C8A . .
JRS H8A C8A . .
JRS C5A C4A C6A .
JRS H5A C5A . .
JRS C6A C5A N6A .
JRS N1A C6A . .
JRS N6A C6A HN6A .
JRS HN6B N6A . .
JRS HN6A N6A . END
JRS "N1'" "C2'" . ADD
JRS C11 C12 . ADD
JRS 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
JRS C1 C2 single 1.524 0.020
JRS O1 C1 single 1.426 0.020
JRS H1 C1 single 1.092 0.020
JRS H1A C1 single 1.092 0.020
JRS "C3'" O1 single 1.426 0.020
JRS C2 N2 single 1.450 0.020
JRS H2 C2 single 1.092 0.020
JRS H2A C2 single 1.092 0.020
JRS N2 C3 single 1.450 0.020
JRS HN2 N2 single 1.010 0.020
JRS C3 C4 single 1.524 0.020
JRS H3 C3 single 1.092 0.020
JRS H3A C3 single 1.092 0.020
JRS C4 C11 single 1.511 0.020
JRS H4 C4 single 1.092 0.020
JRS H4A C4 single 1.092 0.020
JRS "N1'" "C2'" single 1.450 0.020
JRS "N1'" "C5'" single 1.450 0.020
JRS "HN1'" "N1'" single 1.010 0.020
JRS C11 C12 double 1.390 0.020
JRS C11 C16 single 1.390 0.020
JRS C12 C13 single 1.390 0.020
JRS H12 C12 single 1.083 0.020
JRS C13 F13 single 1.345 0.020
JRS C14 C13 double 1.390 0.020
JRS C15 C14 single 1.390 0.020
JRS H14 C14 single 1.083 0.020
JRS C16 C15 double 1.390 0.020
JRS H15 C15 single 1.083 0.020
JRS H16 C16 single 1.083 0.020
JRS N1A C2A double 1.350 0.020
JRS N1A C6A single 1.350 0.020
JRS "C2'" "C3'" single 1.524 0.020
JRS "H2'" "C2'" single 1.092 0.020
JRS "H2'A" "C2'" single 1.092 0.020
JRS C2A C7A single 1.511 0.020
JRS C3A C2A single 1.390 0.020
JRS "C4'" "C3'" single 1.524 0.020
JRS "H3'" "C3'" single 1.099 0.020
JRS C4A C3A double 1.390 0.020
JRS H3AA C3A single 1.083 0.020
JRS C7A "C4'" single 1.524 0.020
JRS "C5'" "C4'" single 1.524 0.020
JRS "H4'" "C4'" single 1.099 0.020
JRS C5A C4A single 1.390 0.020
JRS C8A C4A single 1.506 0.020
JRS "H5'" "C5'" single 1.092 0.020
JRS "H5'A" "C5'" single 1.092 0.020
JRS C6A C5A double 1.390 0.020
JRS H5A C5A single 1.083 0.020
JRS N6A C6A single 1.355 0.020
JRS HN6A N6A single 1.010 0.020
JRS HN6B N6A single 1.010 0.020
JRS H7A C7A single 1.092 0.020
JRS H7AA C7A single 1.092 0.020
JRS H8A C8A single 1.059 0.020
JRS H8AA C8A single 1.059 0.020
JRS 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
JRS F13 C13 C12 120.000 3.000
JRS F13 C13 C14 120.000 3.000
JRS C12 C13 C14 120.000 3.000
JRS C13 C12 H12 120.000 3.000
JRS C13 C12 C11 120.000 3.000
JRS H12 C12 C11 120.000 3.000
JRS C13 C14 H14 120.000 3.000
JRS C13 C14 C15 120.000 3.000
JRS H14 C14 C15 120.000 3.000
JRS C14 C15 H15 120.000 3.000
JRS C14 C15 C16 120.000 3.000
JRS H15 C15 C16 120.000 3.000
JRS C15 C16 H16 120.000 3.000
JRS C15 C16 C11 120.000 3.000
JRS H16 C16 C11 120.000 3.000
JRS C16 C11 C4 120.000 3.000
JRS C16 C11 C12 120.000 3.000
JRS C4 C11 C12 120.000 3.000
JRS C11 C4 H4 109.470 3.000
JRS C11 C4 H4A 109.470 3.000
JRS C11 C4 C3 109.470 3.000
JRS H4 C4 H4A 107.900 3.000
JRS H4 C4 C3 109.470 3.000
JRS H4A C4 C3 109.470 3.000
JRS C4 C3 H3 109.470 3.000
JRS C4 C3 H3A 109.470 3.000
JRS C4 C3 N2 112.000 3.000
JRS H3 C3 H3A 107.900 3.000
JRS H3 C3 N2 109.470 3.000
JRS H3A C3 N2 109.470 3.000
JRS C3 N2 HN2 118.500 3.000
JRS C3 N2 C2 120.000 3.000
JRS HN2 N2 C2 118.500 3.000
JRS N2 C2 H2 109.470 3.000
JRS N2 C2 H2A 109.470 3.000
JRS N2 C2 C1 112.000 3.000
JRS H2 C2 H2A 107.900 3.000
JRS H2 C2 C1 109.470 3.000
JRS H2A C2 C1 109.470 3.000
JRS C2 C1 H1 109.470 3.000
JRS C2 C1 H1A 109.470 3.000
JRS C2 C1 O1 109.470 3.000
JRS H1 C1 H1A 107.900 3.000
JRS H1 C1 O1 109.470 3.000
JRS H1A C1 O1 109.470 3.000
JRS C1 O1 "C3'" 111.800 3.000
JRS O1 "C3'" "H3'" 109.470 3.000
JRS O1 "C3'" "C2'" 109.470 3.000
JRS O1 "C3'" "C4'" 109.470 3.000
JRS "H3'" "C3'" "C2'" 108.340 3.000
JRS "H3'" "C3'" "C4'" 108.340 3.000
JRS "C2'" "C3'" "C4'" 111.000 3.000
JRS "C3'" "C2'" "H2'A" 109.470 3.000
JRS "C3'" "C2'" "H2'" 109.470 3.000
JRS "C3'" "C2'" "N1'" 110.000 3.000
JRS "H2'A" "C2'" "H2'" 107.900 3.000
JRS "H2'A" "C2'" "N1'" 109.470 3.000
JRS "H2'" "C2'" "N1'" 109.470 3.000
JRS "C3'" "C4'" "H4'" 108.340 3.000
JRS "C3'" "C4'" "C5'" 111.000 3.000
JRS "C3'" "C4'" C7A 111.000 3.000
JRS "H4'" "C4'" "C5'" 108.340 3.000
JRS "H4'" "C4'" C7A 108.340 3.000
JRS "C5'" "C4'" C7A 109.470 3.000
JRS "C4'" "C5'" "H5'" 109.470 3.000
JRS "C4'" "C5'" "H5'A" 109.470 3.000
JRS "C4'" "C5'" "N1'" 110.000 3.000
JRS "H5'" "C5'" "H5'A" 107.900 3.000
JRS "H5'" "C5'" "N1'" 109.470 3.000
JRS "H5'A" "C5'" "N1'" 109.470 3.000
JRS "C5'" "N1'" "HN1'" 118.500 3.000
JRS "C5'" "N1'" "C2'" 120.000 3.000
JRS "HN1'" "N1'" "C2'" 118.500 3.000
JRS "C4'" C7A H7A 109.470 3.000
JRS "C4'" C7A H7AA 109.470 3.000
JRS "C4'" C7A C2A 109.470 3.000
JRS H7A C7A H7AA 107.900 3.000
JRS H7A C7A C2A 109.470 3.000
JRS H7AA C7A C2A 109.470 3.000
JRS C7A C2A C3A 120.000 3.000
JRS C7A C2A N1A 120.000 3.000
JRS C3A C2A N1A 120.000 3.000
JRS C2A C3A H3AA 120.000 3.000
JRS C2A C3A C4A 120.000 3.000
JRS H3AA C3A C4A 120.000 3.000
JRS C3A C4A C8A 120.000 3.000
JRS C3A C4A C5A 120.000 3.000
JRS C8A C4A C5A 120.000 3.000
JRS C4A C8A H8AB 109.470 3.000
JRS C4A C8A H8AA 109.470 3.000
JRS C4A C8A H8A 109.470 3.000
JRS H8AB C8A H8AA 109.470 3.000
JRS H8AB C8A H8A 109.470 3.000
JRS H8AA C8A H8A 109.470 3.000
JRS C4A C5A H5A 120.000 3.000
JRS C4A C5A C6A 120.000 3.000
JRS H5A C5A C6A 120.000 3.000
JRS C5A C6A N1A 120.000 3.000
JRS C5A C6A N6A 120.000 3.000
JRS N1A C6A N6A 120.000 3.000
JRS C6A N1A C2A 120.000 3.000
JRS C6A N6A HN6B 120.000 3.000
JRS C6A N6A HN6A 120.000 3.000
JRS 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
JRS CONST_1 F13 C13 C12 C11 180.000 0.000 0
JRS CONST_2 F13 C13 C14 C15 180.000 0.000 0
JRS CONST_3 C13 C14 C15 C16 0.000 0.000 0
JRS CONST_4 C14 C15 C16 C11 0.000 0.000 0
JRS CONST_5 C15 C16 C11 C4 180.000 0.000 0
JRS CONST_6 C16 C11 C12 C13 0.000 0.000 0
JRS var_1 C16 C11 C4 C3 89.994 20.000 2
JRS var_2 C11 C4 C3 N2 179.987 20.000 3
JRS var_3 C4 C3 N2 C2 -179.971 20.000 3
JRS var_4 C3 N2 C2 C1 -179.977 20.000 3
JRS var_5 N2 C2 C1 O1 64.989 20.000 3
JRS var_6 C2 C1 O1 "C3'" -179.965 20.000 1
JRS var_7 C1 O1 "C3'" "C4'" -156.281 20.000 1
JRS var_8 O1 "C3'" "C2'" "N1'" 150.000 20.000 3
JRS var_9 O1 "C3'" "C4'" C7A 90.000 20.000 3
JRS var_10 "C3'" "C4'" "C5'" "N1'" 30.000 20.000 3
JRS var_11 "C4'" "C5'" "N1'" "C2'" 0.000 20.000 3
JRS var_12 "C5'" "N1'" "C2'" "C3'" -30.000 20.000 3
JRS var_13 "C3'" "C4'" C7A C2A -174.999 20.000 3
JRS var_14 "C4'" C7A C2A C3A 124.971 20.000 2
JRS CONST_7 C7A C2A C3A C4A 180.000 0.000 0
JRS CONST_8 C2A C3A C4A C5A 0.000 0.000 0
JRS var_15 C3A C4A C8A H8A 90.007 20.000 1
JRS CONST_9 C3A C4A C5A C6A 0.000 0.000 0
JRS CONST_10 C4A C5A C6A N6A 180.000 0.000 0
JRS CONST_11 C5A C6A N1A C2A 0.000 0.000 0
JRS CONST_12 C6A N1A C2A C7A 180.000 0.000 0
JRS CONST_13 C5A C6A N6A HN6A -179.971 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
JRS chir_01 "C3'" O1 "C2'" "C4'" negativ
JRS 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
JRS plan-1 N2 0.020
JRS plan-1 C2 0.020
JRS plan-1 C3 0.020
JRS plan-1 HN2 0.020
JRS plan-2 "N1'" 0.020
JRS plan-2 "C2'" 0.020
JRS plan-2 "C5'" 0.020
JRS plan-2 "HN1'" 0.020
JRS plan-3 C11 0.020
JRS plan-3 C4 0.020
JRS plan-3 C12 0.020
JRS plan-3 C16 0.020
JRS plan-3 C13 0.020
JRS plan-3 C14 0.020
JRS plan-3 C15 0.020
JRS plan-3 H12 0.020
JRS plan-3 F13 0.020
JRS plan-3 H14 0.020
JRS plan-3 H15 0.020
JRS plan-3 H16 0.020
JRS plan-4 N1A 0.020
JRS plan-4 C2A 0.020
JRS plan-4 C6A 0.020
JRS plan-4 C3A 0.020
JRS plan-4 C4A 0.020
JRS plan-4 C5A 0.020
JRS plan-4 C7A 0.020
JRS plan-4 H3AA 0.020
JRS plan-4 C8A 0.020
JRS plan-4 H5A 0.020
JRS plan-4 N6A 0.020
JRS plan-4 HN6B 0.020
JRS plan-4 HN6A 0.020
JRS plan-5 N6A 0.020
JRS plan-5 C6A 0.020
JRS plan-5 HN6A 0.020
JRS plan-5 HN6B 0.020
# ------------------------------------------------------
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