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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
315 315 '(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[' non-polymer 59 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_315
#
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
315 O51 O OS 0.000 0.000 0.000 0.000
315 S49 S ST 0.000 -0.717 1.225 0.069
315 O50 O OS 0.000 -0.873 1.915 1.302
315 C52 C CH3 0.000 -0.161 2.361 -1.231
315 H52B H H 0.000 0.840 2.694 -1.050
315 H52A H H 0.000 -0.179 1.888 -2.190
315 H52 H H 0.000 -0.789 3.226 -1.281
315 C42 C CR6 0.000 -2.361 0.793 -0.398
315 C41 C CR16 0.000 -2.582 -0.303 -1.211
315 H41 H H 0.000 -1.746 -0.896 -1.562
315 C40 C CR16 0.000 -3.871 -0.644 -1.577
315 H40 H H 0.000 -4.044 -1.503 -2.213
315 C43 C CR16 0.000 -3.428 1.550 0.048
315 H43 H H 0.000 -3.254 2.406 0.688
315 C44 C CR6 0.000 -4.718 1.213 -0.323
315 F48 F F 0.000 -5.760 1.955 0.109
315 C39 C CR6 0.000 -4.939 0.111 -1.132
315 C36 C CH1 0.000 -6.344 -0.261 -1.532
315 H271 H H 0.000 -6.640 0.291 -2.434
315 N35 N NH1 0.000 -7.282 0.028 -0.425
315 H261 H H 0.000 -7.470 0.929 -0.010
315 N37 N NH1 0.000 -6.439 -1.720 -1.770
315 H28 H H 0.000 -5.753 -2.324 -2.201
315 O38 O O2 0.000 -7.767 -2.090 -1.233
315 C33 C CH1 0.000 -7.890 -1.268 -0.050
315 H25 H H 0.000 -7.343 -1.719 0.790
315 C1 C CH1 0.000 -9.365 -1.079 0.315
315 H1 H H 0.000 -9.923 -0.751 -0.573
315 C8 C CH2 0.000 -9.940 -2.404 0.819
315 H8 H H 0.000 -10.957 -2.245 1.182
315 H8A H H 0.000 -9.319 -2.784 1.634
315 C23 C CH1 0.000 -9.958 -3.419 -0.326
315 H23 H H 0.000 -10.077 -3.015 -1.341
315 C27 C CH2 0.000 -9.078 -4.662 -0.182
315 H27 H H 0.000 -8.604 -4.992 0.745
315 H27A H H 0.000 -8.732 -5.286 -1.009
315 C26 C CH2 0.000 -10.598 -4.781 -0.051
315 H26A H H 0.000 -11.153 -4.741 0.889
315 H26 H H 0.000 -11.280 -5.035 -0.865
315 C2 C CH1 0.000 -9.486 -0.020 1.414
315 H2 H H 0.000 -8.994 0.906 1.086
315 N6 N NH2 0.000 -8.841 -0.510 2.640
315 HN6A H H 0.000 -8.459 -1.448 2.677
315 HN6 H H 0.000 -8.773 0.087 3.456
315 C3 C C 0.000 -10.942 0.255 1.688
315 O5 O O 0.000 -11.504 -0.312 2.601
315 N4 N N 0.000 -11.619 1.130 0.918
315 C14 C CH2 0.000 -13.040 1.490 1.075
315 H14 H H 0.000 -13.175 2.290 1.806
315 H14A H H 0.000 -13.645 0.629 1.364
315 C13 C CH2 0.000 -13.482 1.987 -0.322
315 H13 H H 0.000 -14.320 2.685 -0.285
315 H13A H H 0.000 -13.716 1.174 -1.013
315 C12 C CH1 0.000 -12.209 2.730 -0.808
315 H12 H H 0.000 -12.178 3.753 -0.407
315 F21 F F 0.000 -12.147 2.744 -2.206
315 C11 C CH2 0.000 -11.065 1.878 -0.219
315 H11A H H 0.000 -10.250 2.517 0.126
315 H11 H H 0.000 -10.685 1.178 -0.967
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
315 O51 n/a S49 START
315 S49 O51 C42 .
315 O50 S49 . .
315 C52 S49 H52 .
315 H52B C52 . .
315 H52A C52 . .
315 H52 C52 . .
315 C42 S49 C43 .
315 C41 C42 C40 .
315 H41 C41 . .
315 C40 C41 H40 .
315 H40 C40 . .
315 C43 C42 C44 .
315 H43 C43 . .
315 C44 C43 C39 .
315 F48 C44 . .
315 C39 C44 C36 .
315 C36 C39 N37 .
315 H271 C36 . .
315 N35 C36 H261 .
315 H261 N35 . .
315 N37 C36 O38 .
315 H28 N37 . .
315 O38 N37 C33 .
315 C33 O38 C1 .
315 H25 C33 . .
315 C1 C33 C2 .
315 H1 C1 . .
315 C8 C1 C23 .
315 H8 C8 . .
315 H8A C8 . .
315 C23 C8 C27 .
315 H23 C23 . .
315 C27 C23 C26 .
315 H27 C27 . .
315 H27A C27 . .
315 C26 C27 H26 .
315 H26A C26 . .
315 H26 C26 . .
315 C2 C1 C3 .
315 H2 C2 . .
315 N6 C2 HN6 .
315 HN6A N6 . .
315 HN6 N6 . .
315 C3 C2 N4 .
315 O5 C3 . .
315 N4 C3 C14 .
315 C14 N4 C13 .
315 H14 C14 . .
315 H14A C14 . .
315 C13 C14 C12 .
315 H13 C13 . .
315 H13A C13 . .
315 C12 C13 C11 .
315 H12 C12 . .
315 F21 C12 . .
315 C11 C12 H11 .
315 H11A C11 . .
315 H11 C11 . END
315 N4 C11 . ADD
315 C23 C26 . ADD
315 C33 N35 . ADD
315 C39 C40 . 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
315 C2 C1 single 1.524 0.020
315 C1 C33 single 1.524 0.020
315 H1 C1 single 1.099 0.020
315 C3 C2 single 1.500 0.020
315 H2 C2 single 1.099 0.020
315 N4 C3 single 1.330 0.020
315 C14 N4 single 1.455 0.020
315 N4 C11 single 1.455 0.020
315 O5 C3 double 1.220 0.020
315 N6 C2 single 1.450 0.020
315 HN6 N6 single 1.010 0.020
315 HN6A N6 single 1.010 0.020
315 C8 C1 single 1.524 0.020
315 H8 C8 single 1.092 0.020
315 H8A C8 single 1.092 0.020
315 C11 C12 single 1.524 0.020
315 H11 C11 single 1.092 0.020
315 H11A C11 single 1.092 0.020
315 F21 C12 single 1.370 0.020
315 H12 C12 single 1.099 0.020
315 C12 C13 single 1.524 0.020
315 H13 C13 single 1.092 0.020
315 H13A C13 single 1.092 0.020
315 C13 C14 single 1.524 0.020
315 H14 C14 single 1.092 0.020
315 H14A C14 single 1.092 0.020
315 C23 C8 single 1.524 0.020
315 H23 C23 single 1.099 0.020
315 C23 C26 single 1.524 0.020
315 H26 C26 single 1.092 0.020
315 H26A C26 single 1.092 0.020
315 C27 C23 single 1.524 0.020
315 C26 C27 single 1.524 0.020
315 H27 C27 single 1.092 0.020
315 H27A C27 single 1.092 0.020
315 C33 N35 single 1.450 0.020
315 C33 O38 single 1.426 0.020
315 N35 C36 single 1.450 0.020
315 N37 C36 single 1.450 0.020
315 C36 C39 single 1.480 0.020
315 O38 N37 single 1.335 0.020
315 C39 C40 double 1.390 0.020
315 C39 C44 single 1.487 0.020
315 C40 C41 single 1.390 0.020
315 H40 C40 single 1.083 0.020
315 C41 C42 double 1.390 0.020
315 H41 C41 single 1.083 0.020
315 C42 S49 single 1.595 0.020
315 C43 C42 single 1.390 0.020
315 H43 C43 single 1.083 0.020
315 C44 C43 double 1.390 0.020
315 F48 C44 single 1.345 0.020
315 S49 O51 double 1.436 0.020
315 O50 S49 double 1.436 0.020
315 C52 S49 single 1.662 0.020
315 H52 C52 single 1.059 0.020
315 H52A C52 single 1.059 0.020
315 H52B C52 single 1.059 0.020
315 H25 C33 single 1.099 0.020
315 H261 N35 single 1.010 0.020
315 H271 C36 single 1.099 0.020
315 H28 N37 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
315 O51 S49 O50 109.500 3.000
315 O51 S49 C52 109.500 3.000
315 O51 S49 C42 109.500 3.000
315 O50 S49 C52 109.500 3.000
315 O50 S49 C42 109.500 3.000
315 C52 S49 C42 109.500 3.000
315 S49 C52 H52B 109.500 3.000
315 S49 C52 H52A 109.500 3.000
315 S49 C52 H52 109.500 3.000
315 H52B C52 H52A 109.470 3.000
315 H52B C52 H52 109.470 3.000
315 H52A C52 H52 109.470 3.000
315 S49 C42 C41 120.000 3.000
315 S49 C42 C43 120.000 3.000
315 C41 C42 C43 120.000 3.000
315 C42 C41 H41 120.000 3.000
315 C42 C41 C40 120.000 3.000
315 H41 C41 C40 120.000 3.000
315 C41 C40 H40 120.000 3.000
315 C41 C40 C39 120.000 3.000
315 H40 C40 C39 120.000 3.000
315 C42 C43 H43 120.000 3.000
315 C42 C43 C44 120.000 3.000
315 H43 C43 C44 120.000 3.000
315 C43 C44 F48 120.000 3.000
315 C43 C44 C39 120.000 3.000
315 F48 C44 C39 120.000 3.000
315 C44 C39 C36 120.000 3.000
315 C44 C39 C40 120.000 3.000
315 C36 C39 C40 120.000 3.000
315 C39 C36 H271 109.470 3.000
315 C39 C36 N35 109.470 3.000
315 C39 C36 N37 109.470 3.000
315 H271 C36 N35 108.550 3.000
315 H271 C36 N37 108.550 3.000
315 N35 C36 N37 109.470 3.000
315 C36 N35 H261 118.500 3.000
315 C36 N35 C33 120.000 3.000
315 H261 N35 C33 118.500 3.000
315 C36 N37 H28 118.500 3.000
315 C36 N37 O38 120.000 3.000
315 H28 N37 O38 120.000 3.000
315 N37 O38 C33 120.000 3.000
315 O38 C33 H25 109.470 3.000
315 O38 C33 C1 109.470 3.000
315 O38 C33 N35 109.500 3.000
315 H25 C33 C1 108.340 3.000
315 H25 C33 N35 108.550 3.000
315 C1 C33 N35 110.000 3.000
315 C33 C1 H1 108.340 3.000
315 C33 C1 C8 111.000 3.000
315 C33 C1 C2 111.000 3.000
315 H1 C1 C8 108.340 3.000
315 H1 C1 C2 108.340 3.000
315 C8 C1 C2 111.000 3.000
315 C1 C8 H8 109.470 3.000
315 C1 C8 H8A 109.470 3.000
315 C1 C8 C23 111.000 3.000
315 H8 C8 H8A 107.900 3.000
315 H8 C8 C23 109.470 3.000
315 H8A C8 C23 109.470 3.000
315 C8 C23 H23 108.340 3.000
315 C8 C23 C27 109.470 3.000
315 C8 C23 C26 109.470 3.000
315 H23 C23 C27 108.340 3.000
315 H23 C23 C26 108.340 3.000
315 C27 C23 C26 60.000 3.000
315 C23 C27 H27 109.470 3.000
315 C23 C27 H27A 109.470 3.000
315 C23 C27 C26 60.000 3.000
315 H27 C27 H27A 107.900 3.000
315 H27 C27 C26 109.470 3.000
315 H27A C27 C26 109.470 3.000
315 C27 C26 H26A 109.470 3.000
315 C27 C26 H26 109.470 3.000
315 C27 C26 C23 60.000 3.000
315 H26A C26 H26 107.900 3.000
315 H26A C26 C23 109.470 3.000
315 H26 C26 C23 109.470 3.000
315 C1 C2 H2 108.340 3.000
315 C1 C2 N6 109.470 3.000
315 C1 C2 C3 109.470 3.000
315 H2 C2 N6 109.470 3.000
315 H2 C2 C3 108.810 3.000
315 N6 C2 C3 109.470 3.000
315 C2 N6 HN6A 120.000 3.000
315 C2 N6 HN6 120.000 3.000
315 HN6A N6 HN6 120.000 3.000
315 C2 C3 O5 120.500 3.000
315 C2 C3 N4 116.500 3.000
315 O5 C3 N4 123.000 3.000
315 C3 N4 C14 127.000 3.000
315 C3 N4 C11 127.000 3.000
315 C14 N4 C11 120.000 3.000
315 N4 C14 H14 109.470 3.000
315 N4 C14 H14A 109.470 3.000
315 N4 C14 C13 105.000 3.000
315 H14 C14 H14A 107.900 3.000
315 H14 C14 C13 109.470 3.000
315 H14A C14 C13 109.470 3.000
315 C14 C13 H13 109.470 3.000
315 C14 C13 H13A 109.470 3.000
315 C14 C13 C12 111.000 3.000
315 H13 C13 H13A 107.900 3.000
315 H13 C13 C12 109.470 3.000
315 H13A C13 C12 109.470 3.000
315 C13 C12 H12 108.340 3.000
315 C13 C12 F21 109.500 3.000
315 C13 C12 C11 109.470 3.000
315 H12 C12 F21 109.500 3.000
315 H12 C12 C11 108.340 3.000
315 F21 C12 C11 109.500 3.000
315 C12 C11 H11A 109.470 3.000
315 C12 C11 H11 109.470 3.000
315 C12 C11 N4 105.000 3.000
315 H11A C11 H11 107.900 3.000
315 H11A C11 N4 109.470 3.000
315 H11 C11 N4 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
315 var_1 O51 S49 C52 H52 171.598 20.000 1
315 var_2 O51 S49 C42 C43 153.938 20.000 1
315 CONST_1 S49 C42 C41 C40 180.000 0.000 0
315 CONST_2 C42 C41 C40 C39 0.000 0.000 0
315 CONST_3 S49 C42 C43 C44 180.000 0.000 0
315 CONST_4 C42 C43 C44 C39 0.000 0.000 0
315 CONST_5 C43 C44 C39 C36 180.000 0.000 0
315 CONST_6 C44 C39 C40 C41 0.000 0.000 0
315 var_3 C44 C39 C36 N37 -151.663 20.000 1
315 var_4 C39 C36 N35 C33 -120.000 20.000 3
315 var_5 C39 C36 N37 O38 150.000 20.000 3
315 var_6 C36 N37 O38 C33 -30.000 20.000 1
315 var_7 N37 O38 C33 C1 150.000 20.000 1
315 var_8 O38 C33 N35 C36 -30.000 20.000 3
315 var_9 O38 C33 C1 C2 -170.353 20.000 3
315 var_10 C33 C1 C8 C23 -66.144 20.000 3
315 var_11 C1 C8 C23 C27 115.858 20.000 3
315 var_12 C8 C23 C26 C27 -107.499 20.000 3
315 var_13 C8 C23 C27 C26 107.462 20.000 3
315 var_14 C33 C1 C2 C3 175.028 20.000 3
315 var_15 C1 C2 N6 HN6 176.043 20.000 1
315 var_16 C1 C2 C3 N4 -83.840 20.000 3
315 CONST_7 C2 C3 N4 C14 180.000 0.000 0
315 var_17 C3 N4 C11 C12 180.000 20.000 1
315 var_18 C3 N4 C14 C13 -150.000 20.000 1
315 var_19 N4 C14 C13 C12 -30.000 20.000 3
315 var_20 C14 C13 C12 C11 30.000 20.000 3
315 var_21 C13 C12 C11 N4 -30.000 20.000 3
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
315 chir_01 C1 C2 C8 C33 positiv
315 chir_02 C2 C1 C3 N6 negativ
315 chir_03 C12 C11 C13 F21 positiv
315 chir_04 C23 C8 C26 C27 positiv
315 chir_05 C33 C1 N35 O38 positiv
315 chir_06 C36 N35 N37 C39 positiv
315 chir_07 S49 C42 O50 O51 negativ
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
315 plan-1 C3 0.020
315 plan-1 C2 0.020
315 plan-1 N4 0.020
315 plan-1 O5 0.020
315 plan-2 N4 0.020
315 plan-2 C3 0.020
315 plan-2 C11 0.020
315 plan-2 C14 0.020
315 plan-3 N6 0.020
315 plan-3 C2 0.020
315 plan-3 HN6 0.020
315 plan-3 HN6A 0.020
315 plan-4 N35 0.020
315 plan-4 C33 0.020
315 plan-4 C36 0.020
315 plan-4 H261 0.020
315 plan-5 N37 0.020
315 plan-5 C36 0.020
315 plan-5 O38 0.020
315 plan-5 H28 0.020
315 plan-6 C39 0.020
315 plan-6 C36 0.020
315 plan-6 C40 0.020
315 plan-6 C44 0.020
315 plan-6 C41 0.020
315 plan-6 C42 0.020
315 plan-6 C43 0.020
315 plan-6 H40 0.020
315 plan-6 H41 0.020
315 plan-6 S49 0.020
315 plan-6 H43 0.020
315 plan-6 F48 0.020
# ------------------------------------------------------
|
