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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
DF2 DF2 '(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYD' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DF2
#
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
DF2 O24 O OH1 0.000 0.000 0.000 0.000
DF2 H24 H H 0.000 -0.758 0.019 0.600
DF2 C23 C CH1 0.000 0.444 1.334 -0.247
DF2 H23 H H 0.000 0.336 1.914 0.681
DF2 C26 C CH2 0.000 1.923 1.292 -0.618
DF2 H261 H H 0.000 2.288 2.306 -0.794
DF2 H262 H H 0.000 2.059 0.696 -1.523
DF2 O27 O OH1 0.000 2.652 0.702 0.455
DF2 H27 H H 0.000 3.567 1.010 0.428
DF2 C8 C CH2 0.000 -0.430 1.978 -1.323
DF2 H8C1 H H 0.000 -0.096 3.006 -1.473
DF2 H8C2 H H 0.000 -1.465 1.980 -0.974
DF2 N9 N NH1 0.000 -0.343 1.254 -2.571
DF2 HN1 H H 0.000 0.242 0.432 -2.606
DF2 C4 C CR6 0.000 -1.018 1.626 -3.722
DF2 N3 N NRD6 0.000 -1.820 2.729 -3.721
DF2 C2 C CR16 0.000 -2.460 3.055 -4.866
DF2 H2 H H 0.000 -3.085 3.938 -4.818
DF2 C5 C CR56 0.000 -0.906 0.894 -4.917
DF2 C6 C CR56 0.000 -1.624 1.350 -6.015
DF2 N90 N NR15 0.000 -1.376 0.503 -7.064
DF2 H90 H H 0.000 -1.780 0.595 -8.018
DF2 N1 N NRD6 0.000 -2.425 2.429 -6.060
DF2 C1 C CR5 0.000 -0.207 -0.268 -5.333
DF2 C18 C CR6 0.000 0.678 -1.120 -4.587
DF2 C17 C CR16 0.000 2.046 -0.848 -4.558
DF2 H17 H H 0.000 2.440 0.004 -5.098
DF2 C22 C CR16 0.000 2.905 -1.674 -3.833
DF2 H22 H H 0.000 3.967 -1.463 -3.810
DF2 C21 C CR16 0.000 2.396 -2.772 -3.138
DF2 H21 H H 0.000 3.062 -3.413 -2.575
DF2 C20 C CR16 0.000 1.028 -3.043 -3.168
DF2 H20 H H 0.000 0.632 -3.894 -2.628
DF2 C19 C CR16 0.000 0.169 -2.217 -3.893
DF2 H19 H H 0.000 -0.894 -2.427 -3.916
DF2 C10 C CR5 0.000 -0.515 -0.485 -6.660
DF2 C11 C CR6 0.000 -0.084 -1.517 -7.576
DF2 C16 C CR16 0.000 1.061 -1.329 -8.345
DF2 H16 H H 0.000 1.630 -0.411 -8.257
DF2 C15 C CR16 0.000 1.475 -2.325 -9.230
DF2 H15 H H 0.000 2.365 -2.179 -9.830
DF2 C14 C CR16 0.000 0.744 -3.507 -9.343
DF2 H14 H H 0.000 1.066 -4.280 -10.029
DF2 C13 C CR16 0.000 -0.403 -3.693 -8.571
DF2 H13 H H 0.000 -0.971 -4.611 -8.658
DF2 C12 C CR16 0.000 -0.818 -2.697 -7.686
DF2 H12 H H 0.000 -1.709 -2.840 -7.086
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
DF2 O24 n/a C23 START
DF2 H24 O24 . .
DF2 C23 O24 C8 .
DF2 H23 C23 . .
DF2 C26 C23 O27 .
DF2 H261 C26 . .
DF2 H262 C26 . .
DF2 O27 C26 H27 .
DF2 H27 O27 . .
DF2 C8 C23 N9 .
DF2 H8C1 C8 . .
DF2 H8C2 C8 . .
DF2 N9 C8 C4 .
DF2 HN1 N9 . .
DF2 C4 N9 C5 .
DF2 N3 C4 C2 .
DF2 C2 N3 H2 .
DF2 H2 C2 . .
DF2 C5 C4 C1 .
DF2 C6 C5 N1 .
DF2 N90 C6 H90 .
DF2 H90 N90 . .
DF2 N1 C6 . .
DF2 C1 C5 C10 .
DF2 C18 C1 C19 .
DF2 C17 C18 C22 .
DF2 H17 C17 . .
DF2 C22 C17 C21 .
DF2 H22 C22 . .
DF2 C21 C22 C20 .
DF2 H21 C21 . .
DF2 C20 C21 H20 .
DF2 H20 C20 . .
DF2 C19 C18 H19 .
DF2 H19 C19 . .
DF2 C10 C1 C11 .
DF2 C11 C10 C16 .
DF2 C16 C11 C15 .
DF2 H16 C16 . .
DF2 C15 C16 C14 .
DF2 H15 C15 . .
DF2 C14 C15 C13 .
DF2 H14 C14 . .
DF2 C13 C14 C12 .
DF2 H13 C13 . .
DF2 C12 C13 H12 .
DF2 H12 C12 . END
DF2 C2 N1 . ADD
DF2 C10 N90 . ADD
DF2 C11 C12 . ADD
DF2 C19 C20 . 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
DF2 C2 N1 single 1.337 0.020
DF2 C2 N3 double 1.337 0.020
DF2 H2 C2 single 1.083 0.020
DF2 C11 C10 single 1.490 0.020
DF2 C10 N90 single 1.340 0.020
DF2 C10 C1 double 1.490 0.020
DF2 C11 C12 double 1.390 0.020
DF2 C16 C11 single 1.390 0.020
DF2 C12 C13 single 1.390 0.020
DF2 H12 C12 single 1.083 0.020
DF2 C13 C14 double 1.390 0.020
DF2 H13 C13 single 1.083 0.020
DF2 C14 C15 single 1.390 0.020
DF2 H14 C14 single 1.083 0.020
DF2 C15 C16 double 1.390 0.020
DF2 H15 C15 single 1.083 0.020
DF2 H16 C16 single 1.083 0.020
DF2 C19 C20 double 1.390 0.020
DF2 C19 C18 single 1.390 0.020
DF2 H19 C19 single 1.083 0.020
DF2 C20 C21 single 1.390 0.020
DF2 H20 C20 single 1.083 0.020
DF2 C21 C22 double 1.390 0.020
DF2 H21 C21 single 1.083 0.020
DF2 C22 C17 single 1.390 0.020
DF2 H22 C22 single 1.083 0.020
DF2 N1 C6 double 1.355 0.020
DF2 O27 C26 single 1.432 0.020
DF2 C26 C23 single 1.524 0.020
DF2 H261 C26 single 1.092 0.020
DF2 H262 C26 single 1.092 0.020
DF2 C6 C5 single 1.490 0.020
DF2 N90 C6 single 1.340 0.020
DF2 C5 C4 double 1.490 0.020
DF2 C1 C5 single 1.490 0.020
DF2 H27 O27 single 0.967 0.020
DF2 C4 N9 single 1.350 0.020
DF2 N9 C8 single 1.450 0.020
DF2 N3 C4 single 1.350 0.020
DF2 H90 N90 single 1.040 0.020
DF2 C17 C18 double 1.390 0.020
DF2 H17 C17 single 1.083 0.020
DF2 C18 C1 single 1.490 0.020
DF2 C8 C23 single 1.524 0.020
DF2 C23 O24 single 1.432 0.020
DF2 H23 C23 single 1.099 0.020
DF2 H8C1 C8 single 1.092 0.020
DF2 H8C2 C8 single 1.092 0.020
DF2 H24 O24 single 0.967 0.020
DF2 HN1 N9 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
DF2 H24 O24 C23 109.470 3.000
DF2 O24 C23 H23 109.470 3.000
DF2 O24 C23 C26 109.470 3.000
DF2 O24 C23 C8 109.470 3.000
DF2 H23 C23 C26 108.340 3.000
DF2 H23 C23 C8 108.340 3.000
DF2 C26 C23 C8 109.470 3.000
DF2 C23 C26 H261 109.470 3.000
DF2 C23 C26 H262 109.470 3.000
DF2 C23 C26 O27 109.470 3.000
DF2 H261 C26 H262 107.900 3.000
DF2 H261 C26 O27 109.470 3.000
DF2 H262 C26 O27 109.470 3.000
DF2 C26 O27 H27 109.470 3.000
DF2 C23 C8 H8C1 109.470 3.000
DF2 C23 C8 H8C2 109.470 3.000
DF2 C23 C8 N9 110.000 3.000
DF2 H8C1 C8 H8C2 107.900 3.000
DF2 H8C1 C8 N9 109.470 3.000
DF2 H8C2 C8 N9 109.470 3.000
DF2 C8 N9 HN1 118.500 3.000
DF2 C8 N9 C4 120.000 3.000
DF2 HN1 N9 C4 120.000 3.000
DF2 N9 C4 N3 120.000 3.000
DF2 N9 C4 C5 120.000 3.000
DF2 N3 C4 C5 120.000 3.000
DF2 C4 N3 C2 120.000 3.000
DF2 N3 C2 H2 120.000 3.000
DF2 N3 C2 N1 120.000 3.000
DF2 H2 C2 N1 120.000 3.000
DF2 C4 C5 C6 120.000 3.000
DF2 C4 C5 C1 132.000 3.000
DF2 C6 C5 C1 108.000 3.000
DF2 C5 C6 N90 108.000 3.000
DF2 C5 C6 N1 120.000 3.000
DF2 N90 C6 N1 132.000 3.000
DF2 C6 N90 H90 126.000 3.000
DF2 C6 N90 C10 108.000 3.000
DF2 H90 N90 C10 126.000 3.000
DF2 C6 N1 C2 120.000 3.000
DF2 C5 C1 C18 126.000 3.000
DF2 C5 C1 C10 108.000 3.000
DF2 C18 C1 C10 126.000 3.000
DF2 C1 C18 C17 120.000 3.000
DF2 C1 C18 C19 120.000 3.000
DF2 C17 C18 C19 120.000 3.000
DF2 C18 C17 H17 120.000 3.000
DF2 C18 C17 C22 120.000 3.000
DF2 H17 C17 C22 120.000 3.000
DF2 C17 C22 H22 120.000 3.000
DF2 C17 C22 C21 120.000 3.000
DF2 H22 C22 C21 120.000 3.000
DF2 C22 C21 H21 120.000 3.000
DF2 C22 C21 C20 120.000 3.000
DF2 H21 C21 C20 120.000 3.000
DF2 C21 C20 H20 120.000 3.000
DF2 C21 C20 C19 120.000 3.000
DF2 H20 C20 C19 120.000 3.000
DF2 C18 C19 H19 120.000 3.000
DF2 C18 C19 C20 120.000 3.000
DF2 H19 C19 C20 120.000 3.000
DF2 C1 C10 C11 126.000 3.000
DF2 C1 C10 N90 108.000 3.000
DF2 C11 C10 N90 108.000 3.000
DF2 C10 C11 C16 120.000 3.000
DF2 C10 C11 C12 120.000 3.000
DF2 C16 C11 C12 120.000 3.000
DF2 C11 C16 H16 120.000 3.000
DF2 C11 C16 C15 120.000 3.000
DF2 H16 C16 C15 120.000 3.000
DF2 C16 C15 H15 120.000 3.000
DF2 C16 C15 C14 120.000 3.000
DF2 H15 C15 C14 120.000 3.000
DF2 C15 C14 H14 120.000 3.000
DF2 C15 C14 C13 120.000 3.000
DF2 H14 C14 C13 120.000 3.000
DF2 C14 C13 H13 120.000 3.000
DF2 C14 C13 C12 120.000 3.000
DF2 H13 C13 C12 120.000 3.000
DF2 C13 C12 H12 120.000 3.000
DF2 C13 C12 C11 120.000 3.000
DF2 H12 C12 C11 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
DF2 var_1 H24 O24 C23 C8 -81.448 20.000 1
DF2 var_2 O24 C23 C26 O27 -59.095 20.000 3
DF2 var_3 C23 C26 O27 H27 -154.992 20.000 1
DF2 var_4 O24 C23 C8 N9 -61.247 20.000 3
DF2 var_5 C23 C8 N9 C4 -179.101 20.000 3
DF2 var_6 C8 N9 C4 C5 179.990 20.000 1
DF2 CONST_1 N9 C4 N3 C2 180.000 0.000 0
DF2 CONST_2 C4 N3 C2 N1 0.000 0.000 0
DF2 CONST_3 N3 C2 N1 C6 0.000 0.000 0
DF2 CONST_4 N9 C4 C5 C1 0.000 0.000 0
DF2 CONST_5 C4 C5 C6 N1 0.000 0.000 0
DF2 CONST_6 C5 C6 N90 C10 0.000 0.000 0
DF2 CONST_7 C5 C6 N1 C2 0.000 0.000 0
DF2 CONST_8 C4 C5 C1 C10 180.000 0.000 0
DF2 var_7 C5 C1 C18 C19 89.978 20.000 1
DF2 CONST_9 C1 C18 C17 C22 180.000 0.000 0
DF2 CONST_10 C18 C17 C22 C21 0.000 0.000 0
DF2 CONST_11 C17 C22 C21 C20 0.000 0.000 0
DF2 CONST_12 C22 C21 C20 C19 0.000 0.000 0
DF2 CONST_13 C1 C18 C19 C20 180.000 0.000 0
DF2 CONST_14 C18 C19 C20 C21 0.000 0.000 0
DF2 CONST_15 C5 C1 C10 C11 180.000 0.000 0
DF2 CONST_16 C1 C10 N90 C6 0.000 0.000 0
DF2 var_8 C1 C10 C11 C16 -89.949 20.000 1
DF2 CONST_17 C10 C11 C12 C13 180.000 0.000 0
DF2 CONST_18 C10 C11 C16 C15 180.000 0.000 0
DF2 CONST_19 C11 C16 C15 C14 0.000 0.000 0
DF2 CONST_20 C16 C15 C14 C13 0.000 0.000 0
DF2 CONST_21 C15 C14 C13 C12 0.000 0.000 0
DF2 CONST_22 C14 C13 C12 C11 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
DF2 chir_01 C23 C26 C8 O24 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
DF2 plan-1 C2 0.020
DF2 plan-1 N1 0.020
DF2 plan-1 N3 0.020
DF2 plan-1 H2 0.020
DF2 plan-1 C4 0.020
DF2 plan-1 C6 0.020
DF2 plan-1 C5 0.020
DF2 plan-1 N90 0.020
DF2 plan-1 C1 0.020
DF2 plan-1 N9 0.020
DF2 plan-1 C10 0.020
DF2 plan-1 H90 0.020
DF2 plan-1 C18 0.020
DF2 plan-1 C11 0.020
DF2 plan-1 HN1 0.020
DF2 plan-2 C11 0.020
DF2 plan-2 C10 0.020
DF2 plan-2 C12 0.020
DF2 plan-2 C16 0.020
DF2 plan-2 C13 0.020
DF2 plan-2 C14 0.020
DF2 plan-2 C15 0.020
DF2 plan-2 H12 0.020
DF2 plan-2 H13 0.020
DF2 plan-2 H14 0.020
DF2 plan-2 H15 0.020
DF2 plan-2 H16 0.020
DF2 plan-3 C19 0.020
DF2 plan-3 C20 0.020
DF2 plan-3 C18 0.020
DF2 plan-3 H19 0.020
DF2 plan-3 C21 0.020
DF2 plan-3 C22 0.020
DF2 plan-3 C17 0.020
DF2 plan-3 H20 0.020
DF2 plan-3 H21 0.020
DF2 plan-3 H22 0.020
DF2 plan-3 H17 0.020
DF2 plan-3 C1 0.020
DF2 plan-4 N9 0.020
DF2 plan-4 C4 0.020
DF2 plan-4 C8 0.020
DF2 plan-4 HN1 0.020
# ------------------------------------------------------
|
