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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
3FD 3FD '4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4' non-polymer 61 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FD
#
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
3FD CL21 CL CL 0.000 0.000 0.000 0.000
3FD C15 C CR6 0.000 -1.393 -0.386 -0.961
3FD C16 C CR6 0.000 -1.473 -1.607 -1.607
3FD CL20 CL CL 0.000 -0.179 -2.754 -1.457
3FD C17 C CR16 0.000 -2.584 -1.913 -2.371
3FD H17 H H 0.000 -2.647 -2.869 -2.877
3FD C14 C CR16 0.000 -2.425 0.528 -1.081
3FD H14 H H 0.000 -2.363 1.484 -0.576
3FD C13 C CR6 0.000 -3.535 0.221 -1.846
3FD C18 C CR16 0.000 -3.614 -0.999 -2.491
3FD H18 H H 0.000 -4.484 -1.239 -3.090
3FD C12 C CH2 0.000 -4.657 1.217 -1.978
3FD H12 H H 0.000 -5.141 1.092 -2.949
3FD H12A H H 0.000 -4.256 2.229 -1.899
3FD N11 N NH1 0.000 -5.636 0.993 -0.910
3FD HN11 H H 0.000 -5.488 0.255 -0.237
3FD C6 C CR5 0.000 -6.760 1.790 -0.825
3FD N5 N NR5 0.000 -7.740 1.671 0.121
3FD C9 C CR56 0.000 -8.679 2.643 -0.133
3FD N3 N NRD6 0.000 -9.823 3.010 0.433
3FD C2 C CR16 0.000 -10.526 4.010 -0.058
3FD H2 H H 0.000 -11.455 4.283 0.427
3FD N1 N NRD6 0.000 -10.140 4.690 -1.121
3FD C4 C CR6 0.000 -9.009 4.396 -1.755
3FD N10 N NH2 0.000 -8.612 5.116 -2.870
3FD HN1A H H 0.000 -9.181 5.881 -3.220
3FD HN10 H H 0.000 -7.748 4.887 -3.352
3FD C8 C CR56 0.000 -8.226 3.337 -1.267
3FD N7 N NRD5 0.000 -7.051 2.771 -1.643
3FD C21 C CH1 0.000 -7.781 0.688 1.207
3FD H21 H H 0.000 -7.049 -0.112 1.028
3FD C24 C CH1 0.000 -7.506 1.376 2.564
3FD H24 H H 0.000 -7.761 2.444 2.514
3FD O26 O OH1 0.000 -6.140 1.203 2.946
3FD HO26 H H 0.000 -5.986 1.638 3.795
3FD C25 C CH1 0.000 -8.441 0.642 3.551
3FD H25 H H 0.000 -9.162 1.345 3.993
3FD O27 O OH1 0.000 -7.682 -0.005 4.574
3FD HO27 H H 0.000 -7.184 0.657 5.073
3FD C23 C CH1 0.000 -9.170 -0.401 2.675
3FD H23 H H 0.000 -8.654 -1.369 2.724
3FD O22 O O2 0.000 -9.108 0.136 1.336
3FD C28 C CH2 0.000 -10.625 -0.549 3.123
3FD H28 H H 0.000 -11.143 0.405 3.000
3FD H28A H H 0.000 -10.654 -0.844 4.174
3FD O29 O O2 0.000 -11.269 -1.548 2.329
3FD C30 C CH2 0.000 -12.640 -1.767 2.668
3FD H30 H H 0.000 -13.200 -0.838 2.536
3FD H30A H H 0.000 -12.710 -2.088 3.710
3FD C31 C CR6 0.000 -13.214 -2.834 1.772
3FD C36 C CR16 0.000 -13.811 -2.481 0.576
3FD H36 H H 0.000 -13.868 -1.438 0.288
3FD C35 C CR16 0.000 -14.336 -3.452 -0.252
3FD H35 H H 0.000 -14.796 -3.175 -1.192
3FD C34 C CR6 0.000 -14.271 -4.795 0.128
3FD C37 C CSP 0.000 -14.817 -5.809 -0.723
3FD N38 N NS 0.000 -15.252 -6.613 -1.399
3FD C33 C CR16 0.000 -13.672 -5.144 1.340
3FD H33 H H 0.000 -13.620 -6.183 1.640
3FD C32 C CR16 0.000 -13.147 -4.162 2.154
3FD H32 H H 0.000 -12.682 -4.431 3.094
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
3FD CL21 n/a C15 START
3FD C15 CL21 C14 .
3FD C16 C15 C17 .
3FD CL20 C16 . .
3FD C17 C16 H17 .
3FD H17 C17 . .
3FD C14 C15 C13 .
3FD H14 C14 . .
3FD C13 C14 C12 .
3FD C18 C13 H18 .
3FD H18 C18 . .
3FD C12 C13 N11 .
3FD H12 C12 . .
3FD H12A C12 . .
3FD N11 C12 C6 .
3FD HN11 N11 . .
3FD C6 N11 N5 .
3FD N5 C6 C21 .
3FD C9 N5 C8 .
3FD N3 C9 C2 .
3FD C2 N3 N1 .
3FD H2 C2 . .
3FD N1 C2 C4 .
3FD C4 N1 N10 .
3FD N10 C4 HN10 .
3FD HN1A N10 . .
3FD HN10 N10 . .
3FD C8 C9 N7 .
3FD N7 C8 . .
3FD C21 N5 C24 .
3FD H21 C21 . .
3FD C24 C21 C25 .
3FD H24 C24 . .
3FD O26 C24 HO26 .
3FD HO26 O26 . .
3FD C25 C24 C23 .
3FD H25 C25 . .
3FD O27 C25 HO27 .
3FD HO27 O27 . .
3FD C23 C25 C28 .
3FD H23 C23 . .
3FD O22 C23 . .
3FD C28 C23 O29 .
3FD H28 C28 . .
3FD H28A C28 . .
3FD O29 C28 C30 .
3FD C30 O29 C31 .
3FD H30 C30 . .
3FD H30A C30 . .
3FD C31 C30 C36 .
3FD C36 C31 C35 .
3FD H36 C36 . .
3FD C35 C36 C34 .
3FD H35 C35 . .
3FD C34 C35 C33 .
3FD C37 C34 N38 .
3FD N38 C37 . .
3FD C33 C34 C32 .
3FD H33 C33 . .
3FD C32 C33 H32 .
3FD H32 C32 . END
3FD C18 C17 . ADD
3FD C6 N7 . ADD
3FD C8 C4 . ADD
3FD C21 O22 . ADD
3FD C31 C32 . 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
3FD C18 C17 double 1.390 0.020
3FD C18 C13 single 1.390 0.020
3FD C17 C16 single 1.390 0.020
3FD CL20 C16 single 1.795 0.020
3FD C16 C15 double 1.487 0.020
3FD C14 C15 single 1.390 0.020
3FD C15 CL21 single 1.795 0.020
3FD C13 C14 double 1.390 0.020
3FD C12 C13 single 1.511 0.020
3FD N11 C12 single 1.450 0.020
3FD C6 N11 single 1.350 0.020
3FD C6 N7 double 1.350 0.020
3FD N5 C6 single 1.337 0.020
3FD N7 C8 single 1.350 0.020
3FD C8 C4 double 1.490 0.020
3FD C8 C9 single 1.490 0.020
3FD N10 C4 single 1.355 0.020
3FD C4 N1 single 1.350 0.020
3FD N1 C2 double 1.337 0.020
3FD C2 N3 single 1.337 0.020
3FD N3 C9 double 1.355 0.020
3FD C9 N5 single 1.337 0.020
3FD C21 N5 single 1.485 0.020
3FD C21 O22 single 1.426 0.020
3FD C24 C21 single 1.524 0.020
3FD O22 C23 single 1.426 0.020
3FD O26 C24 single 1.432 0.020
3FD C25 C24 single 1.524 0.020
3FD O27 C25 single 1.432 0.020
3FD C23 C25 single 1.524 0.020
3FD C28 C23 single 1.524 0.020
3FD O29 C28 single 1.426 0.020
3FD C30 O29 single 1.426 0.020
3FD C31 C30 single 1.511 0.020
3FD C31 C32 double 1.390 0.020
3FD C36 C31 single 1.390 0.020
3FD C32 C33 single 1.390 0.020
3FD C33 C34 double 1.390 0.020
3FD C37 C34 single 1.285 0.020
3FD C34 C35 single 1.390 0.020
3FD N38 C37 triple 1.158 0.020
3FD C35 C36 double 1.390 0.020
3FD H18 C18 single 1.083 0.020
3FD H17 C17 single 1.083 0.020
3FD H14 C14 single 1.083 0.020
3FD H12 C12 single 1.092 0.020
3FD H12A C12 single 1.092 0.020
3FD HN11 N11 single 1.010 0.020
3FD HN10 N10 single 1.010 0.020
3FD HN1A N10 single 1.010 0.020
3FD H2 C2 single 1.083 0.020
3FD H21 C21 single 1.099 0.020
3FD H24 C24 single 1.099 0.020
3FD HO26 O26 single 0.967 0.020
3FD H25 C25 single 1.099 0.020
3FD HO27 O27 single 0.967 0.020
3FD H23 C23 single 1.099 0.020
3FD H28 C28 single 1.092 0.020
3FD H28A C28 single 1.092 0.020
3FD H30 C30 single 1.092 0.020
3FD H30A C30 single 1.092 0.020
3FD H32 C32 single 1.083 0.020
3FD H33 C33 single 1.083 0.020
3FD H35 C35 single 1.083 0.020
3FD H36 C36 single 1.083 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
3FD CL21 C15 C16 120.000 3.000
3FD CL21 C15 C14 120.000 3.000
3FD C16 C15 C14 120.000 3.000
3FD C15 C16 CL20 120.000 3.000
3FD C15 C16 C17 120.000 3.000
3FD CL20 C16 C17 120.000 3.000
3FD C16 C17 H17 120.000 3.000
3FD C16 C17 C18 120.000 3.000
3FD H17 C17 C18 120.000 3.000
3FD C15 C14 H14 120.000 3.000
3FD C15 C14 C13 120.000 3.000
3FD H14 C14 C13 120.000 3.000
3FD C14 C13 C18 120.000 3.000
3FD C14 C13 C12 120.000 3.000
3FD C18 C13 C12 120.000 3.000
3FD C13 C18 H18 120.000 3.000
3FD C13 C18 C17 120.000 3.000
3FD H18 C18 C17 120.000 3.000
3FD C13 C12 H12 109.470 3.000
3FD C13 C12 H12A 109.470 3.000
3FD C13 C12 N11 109.500 3.000
3FD H12 C12 H12A 107.900 3.000
3FD H12 C12 N11 109.470 3.000
3FD H12A C12 N11 109.470 3.000
3FD C12 N11 HN11 118.500 3.000
3FD C12 N11 C6 120.000 3.000
3FD HN11 N11 C6 120.000 3.000
3FD N11 C6 N5 108.000 3.000
3FD N11 C6 N7 108.000 3.000
3FD N5 C6 N7 108.000 3.000
3FD C6 N5 C9 108.000 3.000
3FD C6 N5 C21 126.000 3.000
3FD C9 N5 C21 126.000 3.000
3FD N5 C9 N3 132.000 3.000
3FD N5 C9 C8 108.000 3.000
3FD N3 C9 C8 120.000 3.000
3FD C9 N3 C2 120.000 3.000
3FD N3 C2 H2 120.000 3.000
3FD N3 C2 N1 120.000 3.000
3FD H2 C2 N1 120.000 3.000
3FD C2 N1 C4 120.000 3.000
3FD N1 C4 N10 120.000 3.000
3FD N1 C4 C8 120.000 3.000
3FD N10 C4 C8 120.000 3.000
3FD C4 N10 HN1A 120.000 3.000
3FD C4 N10 HN10 120.000 3.000
3FD HN1A N10 HN10 120.000 3.000
3FD C9 C8 N7 108.000 3.000
3FD C9 C8 C4 120.000 3.000
3FD N7 C8 C4 132.000 3.000
3FD C8 N7 C6 108.000 3.000
3FD N5 C21 H21 109.470 3.000
3FD N5 C21 C24 109.470 3.000
3FD N5 C21 O22 109.470 3.000
3FD H21 C21 C24 108.340 3.000
3FD H21 C21 O22 109.470 3.000
3FD C24 C21 O22 109.470 3.000
3FD C21 C24 H24 108.340 3.000
3FD C21 C24 O26 109.470 3.000
3FD C21 C24 C25 111.000 3.000
3FD H24 C24 O26 109.470 3.000
3FD H24 C24 C25 108.340 3.000
3FD O26 C24 C25 109.470 3.000
3FD C24 O26 HO26 109.470 3.000
3FD C24 C25 H25 108.340 3.000
3FD C24 C25 O27 109.470 3.000
3FD C24 C25 C23 111.000 3.000
3FD H25 C25 O27 109.470 3.000
3FD H25 C25 C23 108.340 3.000
3FD O27 C25 C23 109.470 3.000
3FD C25 O27 HO27 109.470 3.000
3FD C25 C23 H23 108.340 3.000
3FD C25 C23 O22 109.470 3.000
3FD C25 C23 C28 111.000 3.000
3FD H23 C23 O22 109.470 3.000
3FD H23 C23 C28 108.340 3.000
3FD O22 C23 C28 109.470 3.000
3FD C23 O22 C21 111.800 3.000
3FD C23 C28 H28 109.470 3.000
3FD C23 C28 H28A 109.470 3.000
3FD C23 C28 O29 109.470 3.000
3FD H28 C28 H28A 107.900 3.000
3FD H28 C28 O29 109.470 3.000
3FD H28A C28 O29 109.470 3.000
3FD C28 O29 C30 111.800 3.000
3FD O29 C30 H30 109.470 3.000
3FD O29 C30 H30A 109.470 3.000
3FD O29 C30 C31 109.470 3.000
3FD H30 C30 H30A 107.900 3.000
3FD H30 C30 C31 109.470 3.000
3FD H30A C30 C31 109.470 3.000
3FD C30 C31 C36 120.000 3.000
3FD C30 C31 C32 120.000 3.000
3FD C36 C31 C32 120.000 3.000
3FD C31 C36 H36 120.000 3.000
3FD C31 C36 C35 120.000 3.000
3FD H36 C36 C35 120.000 3.000
3FD C36 C35 H35 120.000 3.000
3FD C36 C35 C34 120.000 3.000
3FD H35 C35 C34 120.000 3.000
3FD C35 C34 C37 120.000 3.000
3FD C35 C34 C33 120.000 3.000
3FD C37 C34 C33 120.000 3.000
3FD C34 C37 N38 180.000 3.000
3FD C34 C33 H33 120.000 3.000
3FD C34 C33 C32 120.000 3.000
3FD H33 C33 C32 120.000 3.000
3FD C33 C32 H32 120.000 3.000
3FD C33 C32 C31 120.000 3.000
3FD H32 C32 C31 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
3FD CONST_1 CL21 C15 C16 C17 180.000 0.000 0
3FD CONST_2 C15 C16 C17 C18 0.000 0.000 0
3FD CONST_3 CL21 C15 C14 C13 180.000 0.000 0
3FD CONST_4 C15 C14 C13 C12 180.000 0.000 0
3FD CONST_5 C14 C13 C18 C17 0.000 0.000 0
3FD CONST_6 C13 C18 C17 C16 0.000 0.000 0
3FD var_1 C14 C13 C12 N11 -90.044 20.000 2
3FD var_2 C13 C12 N11 C6 179.970 20.000 3
3FD var_3 C12 N11 C6 N5 179.693 20.000 1
3FD CONST_7 N11 C6 N7 C8 180.000 0.000 0
3FD CONST_8 N11 C6 N5 C21 0.000 0.000 0
3FD CONST_9 C6 N5 C9 C8 0.000 0.000 0
3FD CONST_10 N5 C9 N3 C2 180.000 0.000 0
3FD CONST_11 C9 N3 C2 N1 0.000 0.000 0
3FD CONST_12 N3 C2 N1 C4 0.000 0.000 0
3FD CONST_13 C2 N1 C4 N10 180.000 0.000 0
3FD CONST_14 N1 C4 N10 HN10 -179.951 0.000 0
3FD CONST_15 N5 C9 C8 N7 0.000 0.000 0
3FD CONST_16 C9 C8 C4 N1 0.000 0.000 0
3FD CONST_17 C9 C8 N7 C6 0.000 0.000 0
3FD var_4 C6 N5 C21 C24 108.151 20.000 1
3FD var_5 N5 C21 O22 C23 -150.000 20.000 1
3FD var_6 N5 C21 C24 C25 150.000 20.000 3
3FD var_7 C21 C24 O26 HO26 -179.959 20.000 1
3FD var_8 C21 C24 C25 C23 0.000 20.000 3
3FD var_9 C24 C25 O27 HO27 61.337 20.000 1
3FD var_10 C24 C25 C23 C28 -150.000 20.000 3
3FD var_11 C25 C23 O22 C21 30.000 20.000 1
3FD var_12 C25 C23 C28 O29 -178.150 20.000 3
3FD var_13 C23 C28 O29 C30 179.985 20.000 1
3FD var_14 C28 O29 C30 C31 179.975 20.000 1
3FD var_15 O29 C30 C31 C36 -90.298 20.000 2
3FD CONST_18 C30 C31 C32 C33 180.000 0.000 0
3FD CONST_19 C30 C31 C36 C35 180.000 0.000 0
3FD CONST_20 C31 C36 C35 C34 0.000 0.000 0
3FD CONST_21 C36 C35 C34 C33 0.000 0.000 0
3FD var_16 C35 C34 C37 N38 -43.086 20.000 1
3FD CONST_22 C35 C34 C33 C32 0.000 0.000 0
3FD CONST_23 C34 C33 C32 C31 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
3FD chir_01 C21 N5 O22 C24 positiv
3FD chir_02 C24 C21 O26 C25 positiv
3FD chir_03 C25 C24 O27 C23 positiv
3FD chir_04 C23 O22 C25 C28 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
3FD plan-1 C18 0.020
3FD plan-1 C17 0.020
3FD plan-1 C13 0.020
3FD plan-1 H18 0.020
3FD plan-1 C16 0.020
3FD plan-1 C15 0.020
3FD plan-1 C14 0.020
3FD plan-1 H17 0.020
3FD plan-1 CL20 0.020
3FD plan-1 CL21 0.020
3FD plan-1 H14 0.020
3FD plan-1 C12 0.020
3FD plan-2 N11 0.020
3FD plan-2 C12 0.020
3FD plan-2 C6 0.020
3FD plan-2 HN11 0.020
3FD plan-3 C6 0.020
3FD plan-3 N11 0.020
3FD plan-3 N7 0.020
3FD plan-3 N5 0.020
3FD plan-3 C8 0.020
3FD plan-3 C4 0.020
3FD plan-3 C9 0.020
3FD plan-3 N1 0.020
3FD plan-3 C2 0.020
3FD plan-3 N3 0.020
3FD plan-3 N10 0.020
3FD plan-3 H2 0.020
3FD plan-3 C21 0.020
3FD plan-3 HN11 0.020
3FD plan-3 HN1A 0.020
3FD plan-3 HN10 0.020
3FD plan-4 N10 0.020
3FD plan-4 C4 0.020
3FD plan-4 HN10 0.020
3FD plan-4 HN1A 0.020
3FD plan-5 C31 0.020
3FD plan-5 C30 0.020
3FD plan-5 C32 0.020
3FD plan-5 C36 0.020
3FD plan-5 C33 0.020
3FD plan-5 C34 0.020
3FD plan-5 C35 0.020
3FD plan-5 H32 0.020
3FD plan-5 H33 0.020
3FD plan-5 C37 0.020
3FD plan-5 H35 0.020
3FD plan-5 H36 0.020
# ------------------------------------------------------
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