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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
DFM DFM 'N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(' non-polymer 57 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFM
#
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
DFM F67 F F 0.000 0.000 0.000 0.000
DFM C1 C CT 0.000 -1.117 0.106 -0.765
DFM F66 F F 0.000 -0.856 1.057 -1.699
DFM P68 P P 0.000 -0.968 -1.350 -1.763
DFM O9 O O 0.000 -1.998 -1.475 -2.847
DFM O7 O OH1 0.000 -0.964 -2.557 -0.688
DFM HO7 H H 0.000 -0.934 -3.476 -0.990
DFM O6 O OH1 0.000 0.562 -1.319 -2.284
DFM HO6 H H 0.000 0.883 -2.002 -2.889
DFM C11 C CR6 0.000 -2.380 0.321 -0.001
DFM C16 C CR16 0.000 -3.456 0.973 -0.602
DFM H16 H H 0.000 -3.375 1.324 -1.624
DFM C15 C CR16 0.000 -4.638 1.174 0.112
DFM H15 H H 0.000 -5.476 1.680 -0.349
DFM C14 C CR6 0.000 -4.727 0.720 1.419
DFM C13 C CR16 0.000 -3.666 0.070 2.029
DFM H13 H H 0.000 -3.753 -0.279 3.050
DFM C12 C CR16 0.000 -2.485 -0.130 1.315
DFM H12 H H 0.000 -1.649 -0.636 1.782
DFM C21 C CH2 0.000 -6.005 0.936 2.192
DFM H211 H H 0.000 -6.460 1.862 1.831
DFM H212 H H 0.000 -5.743 1.047 3.246
DFM C22 C CH1 0.000 -7.000 -0.219 2.030
DFM H22 H H 0.000 -6.452 -1.171 2.071
DFM C25 C C 0.000 -8.030 -0.191 3.148
DFM N27 N NH2 0.000 -7.693 -1.009 4.207
DFM H272 H H 0.000 -6.832 -1.554 4.193
DFM H271 H H 0.000 -8.298 -1.083 5.023
DFM O26 O O 0.000 -9.075 0.454 3.099
DFM N45 N NH1 0.000 -7.724 -0.146 0.781
DFM H45 H H 0.000 -8.264 0.686 0.588
DFM C47 C C 0.000 -7.714 -1.160 -0.166
DFM O49 O O 0.000 -7.100 -2.220 -0.058
DFM C48 C CH1 0.000 -8.518 -0.790 -1.407
DFM H48 H H 0.000 -8.556 0.304 -1.495
DFM N51 N NH1 0.000 -7.818 -1.329 -2.545
DFM H51 H H 0.000 -8.083 -2.244 -2.882
DFM C67 C C 0.000 -6.802 -0.656 -3.201
DFM C71 C CH3 0.000 -6.217 -1.404 -4.353
DFM H713 H H 0.000 -5.188 -1.574 -4.175
DFM H712 H H 0.000 -6.716 -2.331 -4.460
DFM H711 H H 0.000 -6.335 -0.835 -5.237
DFM O70 O O 0.000 -6.368 0.455 -2.919
DFM C4 C CH2 0.000 -9.948 -1.332 -1.297
DFM H4C1 H H 0.000 -10.280 -1.188 -0.266
DFM H4C2 H H 0.000 -9.918 -2.400 -1.522
DFM C5 C CR6 0.000 -10.908 -0.645 -2.237
DFM C34 C CR16 0.000 -11.094 -1.156 -3.511
DFM H34 H H 0.000 -10.557 -2.040 -3.830
DFM C33 C CR16 0.000 -11.981 -0.520 -4.380
DFM H33 H H 0.000 -12.134 -0.912 -5.378
DFM C6 C CR16 0.000 -12.669 0.619 -3.964
DFM H6 H H 0.000 -13.357 1.113 -4.639
DFM C31 C CR16 0.000 -12.471 1.122 -2.678
DFM H31 H H 0.000 -13.006 2.007 -2.354
DFM C30 C CR16 0.000 -11.585 0.487 -1.809
DFM H30 H H 0.000 -11.427 0.873 -0.810
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
DFM F67 n/a C1 START
DFM C1 F67 C11 .
DFM F66 C1 . .
DFM P68 C1 O6 .
DFM O9 P68 . .
DFM O7 P68 HO7 .
DFM HO7 O7 . .
DFM O6 P68 HO6 .
DFM HO6 O6 . .
DFM C11 C1 C16 .
DFM C16 C11 C15 .
DFM H16 C16 . .
DFM C15 C16 C14 .
DFM H15 C15 . .
DFM C14 C15 C21 .
DFM C13 C14 C12 .
DFM H13 C13 . .
DFM C12 C13 H12 .
DFM H12 C12 . .
DFM C21 C14 C22 .
DFM H211 C21 . .
DFM H212 C21 . .
DFM C22 C21 N45 .
DFM H22 C22 . .
DFM C25 C22 O26 .
DFM N27 C25 H271 .
DFM H272 N27 . .
DFM H271 N27 . .
DFM O26 C25 . .
DFM N45 C22 C47 .
DFM H45 N45 . .
DFM C47 N45 C48 .
DFM O49 C47 . .
DFM C48 C47 C4 .
DFM H48 C48 . .
DFM N51 C48 C67 .
DFM H51 N51 . .
DFM C67 N51 O70 .
DFM C71 C67 H711 .
DFM H713 C71 . .
DFM H712 C71 . .
DFM H711 C71 . .
DFM O70 C67 . .
DFM C4 C48 C5 .
DFM H4C1 C4 . .
DFM H4C2 C4 . .
DFM C5 C4 C34 .
DFM C34 C5 C33 .
DFM H34 C34 . .
DFM C33 C34 C6 .
DFM H33 C33 . .
DFM C6 C33 C31 .
DFM H6 C6 . .
DFM C31 C6 C30 .
DFM H31 C31 . .
DFM C30 C31 H30 .
DFM H30 C30 . END
DFM C11 C12 . ADD
DFM C5 C30 . 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
DFM C11 C1 single 1.500 0.020
DFM F66 C1 single 1.320 0.020
DFM C1 F67 single 1.320 0.020
DFM P68 C1 single 1.812 0.020
DFM O6 P68 single 1.610 0.020
DFM HO6 O6 single 0.967 0.020
DFM O7 P68 single 1.610 0.020
DFM HO7 O7 single 0.967 0.020
DFM O9 P68 double 1.480 0.020
DFM C11 C12 single 1.390 0.020
DFM C16 C11 double 1.390 0.020
DFM C12 C13 double 1.390 0.020
DFM H12 C12 single 1.083 0.020
DFM C13 C14 single 1.390 0.020
DFM H13 C13 single 1.083 0.020
DFM C14 C15 double 1.390 0.020
DFM C21 C14 single 1.511 0.020
DFM C15 C16 single 1.390 0.020
DFM H15 C15 single 1.083 0.020
DFM H16 C16 single 1.083 0.020
DFM C22 C21 single 1.524 0.020
DFM H211 C21 single 1.092 0.020
DFM H212 C21 single 1.092 0.020
DFM C25 C22 single 1.500 0.020
DFM N45 C22 single 1.450 0.020
DFM H22 C22 single 1.099 0.020
DFM O26 C25 double 1.220 0.020
DFM N27 C25 single 1.332 0.020
DFM H271 N27 single 1.010 0.020
DFM H272 N27 single 1.010 0.020
DFM C47 N45 single 1.330 0.020
DFM H45 N45 single 1.010 0.020
DFM C48 C47 single 1.500 0.020
DFM O49 C47 double 1.220 0.020
DFM N51 C48 single 1.450 0.020
DFM C4 C48 single 1.524 0.020
DFM H48 C48 single 1.099 0.020
DFM C67 N51 single 1.330 0.020
DFM H51 N51 single 1.010 0.020
DFM C5 C4 single 1.511 0.020
DFM H4C1 C4 single 1.092 0.020
DFM H4C2 C4 single 1.092 0.020
DFM C5 C30 single 1.390 0.020
DFM C34 C5 double 1.390 0.020
DFM C30 C31 double 1.390 0.020
DFM H30 C30 single 1.083 0.020
DFM C31 C6 single 1.390 0.020
DFM H31 C31 single 1.083 0.020
DFM C6 C33 double 1.390 0.020
DFM H6 C6 single 1.083 0.020
DFM C33 C34 single 1.390 0.020
DFM H33 C33 single 1.083 0.020
DFM H34 C34 single 1.083 0.020
DFM O70 C67 double 1.220 0.020
DFM C71 C67 single 1.500 0.020
DFM H711 C71 single 1.059 0.020
DFM H712 C71 single 1.059 0.020
DFM H713 C71 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
DFM F67 C1 F66 109.470 3.000
DFM F67 C1 P68 109.500 3.000
DFM F67 C1 C11 109.470 3.000
DFM F66 C1 P68 109.500 3.000
DFM F66 C1 C11 109.470 3.000
DFM P68 C1 C11 109.500 3.000
DFM C1 P68 O9 109.500 3.000
DFM C1 P68 O7 109.500 3.000
DFM C1 P68 O6 109.500 3.000
DFM O9 P68 O7 109.500 3.000
DFM O9 P68 O6 109.500 3.000
DFM O7 P68 O6 109.500 3.000
DFM P68 O7 HO7 120.000 3.000
DFM P68 O6 HO6 120.000 3.000
DFM C1 C11 C16 120.000 3.000
DFM C1 C11 C12 120.000 3.000
DFM C16 C11 C12 120.000 3.000
DFM C11 C16 H16 120.000 3.000
DFM C11 C16 C15 120.000 3.000
DFM H16 C16 C15 120.000 3.000
DFM C16 C15 H15 120.000 3.000
DFM C16 C15 C14 120.000 3.000
DFM H15 C15 C14 120.000 3.000
DFM C15 C14 C13 120.000 3.000
DFM C15 C14 C21 120.000 3.000
DFM C13 C14 C21 120.000 3.000
DFM C14 C13 H13 120.000 3.000
DFM C14 C13 C12 120.000 3.000
DFM H13 C13 C12 120.000 3.000
DFM C13 C12 H12 120.000 3.000
DFM C13 C12 C11 120.000 3.000
DFM H12 C12 C11 120.000 3.000
DFM C14 C21 H211 109.470 3.000
DFM C14 C21 H212 109.470 3.000
DFM C14 C21 C22 109.470 3.000
DFM H211 C21 H212 107.900 3.000
DFM H211 C21 C22 109.470 3.000
DFM H212 C21 C22 109.470 3.000
DFM C21 C22 H22 108.340 3.000
DFM C21 C22 C25 109.470 3.000
DFM C21 C22 N45 110.000 3.000
DFM H22 C22 C25 108.810 3.000
DFM H22 C22 N45 108.550 3.000
DFM C25 C22 N45 111.600 3.000
DFM C22 C25 N27 120.000 3.000
DFM C22 C25 O26 120.500 3.000
DFM N27 C25 O26 123.000 3.000
DFM C25 N27 H272 120.000 3.000
DFM C25 N27 H271 120.000 3.000
DFM H272 N27 H271 120.000 3.000
DFM C22 N45 H45 118.500 3.000
DFM C22 N45 C47 121.500 3.000
DFM H45 N45 C47 120.000 3.000
DFM N45 C47 O49 123.000 3.000
DFM N45 C47 C48 116.500 3.000
DFM O49 C47 C48 120.500 3.000
DFM C47 C48 H48 108.810 3.000
DFM C47 C48 N51 111.600 3.000
DFM C47 C48 C4 109.470 3.000
DFM H48 C48 N51 108.550 3.000
DFM H48 C48 C4 108.340 3.000
DFM N51 C48 C4 110.000 3.000
DFM C48 N51 H51 118.500 3.000
DFM C48 N51 C67 121.500 3.000
DFM H51 N51 C67 120.000 3.000
DFM N51 C67 C71 116.500 3.000
DFM N51 C67 O70 123.000 3.000
DFM C71 C67 O70 123.000 3.000
DFM C67 C71 H713 109.470 3.000
DFM C67 C71 H712 109.470 3.000
DFM C67 C71 H711 109.470 3.000
DFM H713 C71 H712 109.470 3.000
DFM H713 C71 H711 109.470 3.000
DFM H712 C71 H711 109.470 3.000
DFM C48 C4 H4C1 109.470 3.000
DFM C48 C4 H4C2 109.470 3.000
DFM C48 C4 C5 109.470 3.000
DFM H4C1 C4 H4C2 107.900 3.000
DFM H4C1 C4 C5 109.470 3.000
DFM H4C2 C4 C5 109.470 3.000
DFM C4 C5 C34 120.000 3.000
DFM C4 C5 C30 120.000 3.000
DFM C34 C5 C30 120.000 3.000
DFM C5 C34 H34 120.000 3.000
DFM C5 C34 C33 120.000 3.000
DFM H34 C34 C33 120.000 3.000
DFM C34 C33 H33 120.000 3.000
DFM C34 C33 C6 120.000 3.000
DFM H33 C33 C6 120.000 3.000
DFM C33 C6 H6 120.000 3.000
DFM C33 C6 C31 120.000 3.000
DFM H6 C6 C31 120.000 3.000
DFM C6 C31 H31 120.000 3.000
DFM C6 C31 C30 120.000 3.000
DFM H31 C31 C30 120.000 3.000
DFM C31 C30 H30 120.000 3.000
DFM C31 C30 C5 120.000 3.000
DFM H30 C30 C5 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
DFM var_1 F67 C1 P68 O6 -47.733 20.000 1
DFM var_2 C1 P68 O7 HO7 177.037 20.000 1
DFM var_3 C1 P68 O6 HO6 -177.344 20.000 1
DFM var_4 F67 C1 C11 C16 153.629 20.000 1
DFM CONST_1 C1 C11 C12 C13 180.000 0.000 0
DFM CONST_2 C1 C11 C16 C15 180.000 0.000 0
DFM CONST_3 C11 C16 C15 C14 0.000 0.000 0
DFM CONST_4 C16 C15 C14 C21 180.000 0.000 0
DFM CONST_5 C15 C14 C13 C12 0.000 0.000 0
DFM CONST_6 C14 C13 C12 C11 0.000 0.000 0
DFM var_5 C15 C14 C21 C22 90.005 20.000 2
DFM var_6 C14 C21 C22 N45 -79.412 20.000 3
DFM var_7 C21 C22 C25 O26 87.510 20.000 3
DFM CONST_7 C22 C25 N27 H271 180.000 0.000 0
DFM var_8 C21 C22 N45 C47 122.108 20.000 3
DFM CONST_8 C22 N45 C47 C48 180.000 0.000 0
DFM var_9 N45 C47 C48 C4 -94.796 20.000 3
DFM var_10 C47 C48 N51 C67 -86.676 20.000 3
DFM CONST_9 C48 N51 C67 O70 0.000 0.000 0
DFM var_11 N51 C67 C71 H711 120.744 20.000 1
DFM var_12 C47 C48 C4 C5 161.257 20.000 3
DFM var_13 C48 C4 C5 C34 89.984 20.000 2
DFM CONST_10 C4 C5 C30 C31 180.000 0.000 0
DFM CONST_11 C4 C5 C34 C33 180.000 0.000 0
DFM CONST_12 C5 C34 C33 C6 0.000 0.000 0
DFM CONST_13 C34 C33 C6 C31 0.000 0.000 0
DFM CONST_14 C33 C6 C31 C30 0.000 0.000 0
DFM CONST_15 C6 C31 C30 C5 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
DFM chir_01 C1 C11 F66 F67 negativ
DFM chir_02 C22 C21 C25 N45 negativ
DFM chir_03 C48 C47 N51 C4 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
DFM plan-1 C11 0.020
DFM plan-1 C1 0.020
DFM plan-1 C12 0.020
DFM plan-1 C16 0.020
DFM plan-1 C13 0.020
DFM plan-1 C14 0.020
DFM plan-1 C15 0.020
DFM plan-1 H12 0.020
DFM plan-1 H13 0.020
DFM plan-1 C21 0.020
DFM plan-1 H15 0.020
DFM plan-1 H16 0.020
DFM plan-2 C25 0.020
DFM plan-2 C22 0.020
DFM plan-2 O26 0.020
DFM plan-2 N27 0.020
DFM plan-2 H272 0.020
DFM plan-2 H271 0.020
DFM plan-3 N27 0.020
DFM plan-3 C25 0.020
DFM plan-3 H271 0.020
DFM plan-3 H272 0.020
DFM plan-4 N45 0.020
DFM plan-4 C22 0.020
DFM plan-4 C47 0.020
DFM plan-4 H45 0.020
DFM plan-5 C47 0.020
DFM plan-5 N45 0.020
DFM plan-5 C48 0.020
DFM plan-5 O49 0.020
DFM plan-5 H45 0.020
DFM plan-6 N51 0.020
DFM plan-6 C48 0.020
DFM plan-6 C67 0.020
DFM plan-6 H51 0.020
DFM plan-7 C5 0.020
DFM plan-7 C4 0.020
DFM plan-7 C30 0.020
DFM plan-7 C34 0.020
DFM plan-7 C31 0.020
DFM plan-7 C6 0.020
DFM plan-7 C33 0.020
DFM plan-7 H30 0.020
DFM plan-7 H31 0.020
DFM plan-7 H6 0.020
DFM plan-7 H33 0.020
DFM plan-7 H34 0.020
DFM plan-8 C67 0.020
DFM plan-8 N51 0.020
DFM plan-8 O70 0.020
DFM plan-8 C71 0.020
DFM plan-8 H51 0.020
# ------------------------------------------------------
|
