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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
DFY DFY '(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFY
#
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
DFY O24 O OH1 0.000 0.000 0.000 0.000
DFY H24 H H 0.000 0.558 0.745 -0.261
DFY C23 C CH2 0.000 -0.573 -0.597 -1.166
DFY H231 H H 0.000 0.224 -0.951 -1.822
DFY H232 H H 0.000 -1.176 0.145 -1.694
DFY C8 C CH2 0.000 -1.457 -1.774 -0.753
DFY H8C1 H H 0.000 -0.876 -2.467 -0.140
DFY H8C2 H H 0.000 -1.813 -2.291 -1.646
DFY N9 N NT 0.000 -2.604 -1.279 0.019
DFY CAA C CH3 0.000 -3.189 -2.442 0.698
DFY HAA3 H H 0.000 -3.385 -3.203 -0.011
DFY HAA2 H H 0.000 -2.510 -2.804 1.426
DFY HAA1 H H 0.000 -4.094 -2.157 1.170
DFY C4 C CR6 0.000 -3.541 -0.842 -0.898
DFY N3 N NRD6 0.000 -3.305 -0.919 -2.205
DFY C2 C CR16 0.000 -4.200 -0.503 -3.082
DFY H2 H H 0.000 -3.969 -0.583 -4.137
DFY C5 C CR56 0.000 -4.766 -0.311 -0.475
DFY C6 C CR56 0.000 -5.688 0.126 -1.442
DFY O6 O O2 0.000 -6.769 0.593 -0.797
DFY N1 N NRD6 0.000 -5.361 0.006 -2.726
DFY C1 C CR5 0.000 -5.398 -0.050 0.825
DFY C18 C CR6 0.000 -4.834 -0.331 2.164
DFY C17 C CR16 0.000 -3.692 0.342 2.598
DFY H17 H H 0.000 -3.214 1.070 1.954
DFY C22 C CR16 0.000 -3.173 0.080 3.849
DFY H22 H H 0.000 -2.291 0.607 4.190
DFY C21 C CR16 0.000 -3.778 -0.854 4.670
DFY H21 H H 0.000 -3.366 -1.058 5.650
DFY C20 C CR16 0.000 -4.908 -1.530 4.242
DFY H20 H H 0.000 -5.376 -2.262 4.889
DFY C19 C CR16 0.000 -5.439 -1.273 2.995
DFY H19 H H 0.000 -6.323 -1.802 2.663
DFY C10 C CR5 0.000 -6.618 0.499 0.541
DFY C11 C CR6 0.000 -7.615 0.922 1.542
DFY C16 C CR16 0.000 -7.222 1.678 2.648
DFY H16 H H 0.000 -6.182 1.952 2.776
DFY C15 C CR16 0.000 -8.160 2.073 3.577
DFY H15 H H 0.000 -7.858 2.667 4.431
DFY C14 C CR16 0.000 -9.487 1.715 3.422
DFY H14 H H 0.000 -10.219 2.024 4.158
DFY C13 C CR16 0.000 -9.883 0.963 2.331
DFY H13 H H 0.000 -10.924 0.687 2.215
DFY C12 C CR16 0.000 -8.957 0.564 1.391
DFY H12 H H 0.000 -9.269 -0.025 0.538
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
DFY O24 n/a C23 START
DFY H24 O24 . .
DFY C23 O24 C8 .
DFY H231 C23 . .
DFY H232 C23 . .
DFY C8 C23 N9 .
DFY H8C1 C8 . .
DFY H8C2 C8 . .
DFY N9 C8 C4 .
DFY CAA N9 HAA1 .
DFY HAA3 CAA . .
DFY HAA2 CAA . .
DFY HAA1 CAA . .
DFY C4 N9 C5 .
DFY N3 C4 C2 .
DFY C2 N3 H2 .
DFY H2 C2 . .
DFY C5 C4 C1 .
DFY C6 C5 N1 .
DFY O6 C6 . .
DFY N1 C6 . .
DFY C1 C5 C10 .
DFY C18 C1 C19 .
DFY C17 C18 C22 .
DFY H17 C17 . .
DFY C22 C17 C21 .
DFY H22 C22 . .
DFY C21 C22 C20 .
DFY H21 C21 . .
DFY C20 C21 H20 .
DFY H20 C20 . .
DFY C19 C18 H19 .
DFY H19 C19 . .
DFY C10 C1 C11 .
DFY C11 C10 C16 .
DFY C16 C11 C15 .
DFY H16 C16 . .
DFY C15 C16 C14 .
DFY H15 C15 . .
DFY C14 C15 C13 .
DFY H14 C14 . .
DFY C13 C14 C12 .
DFY H13 C13 . .
DFY C12 C13 H12 .
DFY H12 C12 . END
DFY C2 N1 . ADD
DFY C10 O6 . ADD
DFY C11 C12 . ADD
DFY 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
DFY C2 N1 double 1.337 0.020
DFY C2 N3 single 1.337 0.020
DFY H2 C2 single 1.083 0.020
DFY C11 C10 single 1.490 0.020
DFY C10 O6 single 1.370 0.020
DFY C10 C1 double 1.490 0.020
DFY C11 C12 double 1.390 0.020
DFY C16 C11 single 1.390 0.020
DFY C12 C13 single 1.390 0.020
DFY H12 C12 single 1.083 0.020
DFY C13 C14 double 1.390 0.020
DFY H13 C13 single 1.083 0.020
DFY C14 C15 single 1.390 0.020
DFY H14 C14 single 1.083 0.020
DFY C15 C16 double 1.390 0.020
DFY H15 C15 single 1.083 0.020
DFY H16 C16 single 1.083 0.020
DFY C19 C20 double 1.390 0.020
DFY C19 C18 single 1.390 0.020
DFY H19 C19 single 1.083 0.020
DFY C20 C21 single 1.390 0.020
DFY H20 C20 single 1.083 0.020
DFY C21 C22 double 1.390 0.020
DFY H21 C21 single 1.083 0.020
DFY C22 C17 single 1.390 0.020
DFY H22 C22 single 1.083 0.020
DFY N1 C6 single 1.355 0.020
DFY O6 C6 single 1.329 0.020
DFY C6 C5 double 1.490 0.020
DFY C5 C4 single 1.490 0.020
DFY C1 C5 single 1.490 0.020
DFY C4 N9 single 1.405 0.020
DFY N9 C8 single 1.469 0.020
DFY CAA N9 single 1.469 0.020
DFY N3 C4 double 1.350 0.020
DFY C17 C18 double 1.390 0.020
DFY H17 C17 single 1.083 0.020
DFY C18 C1 single 1.490 0.020
DFY C8 C23 single 1.524 0.020
DFY C23 O24 single 1.432 0.020
DFY H231 C23 single 1.092 0.020
DFY H232 C23 single 1.092 0.020
DFY H8C1 C8 single 1.092 0.020
DFY H8C2 C8 single 1.092 0.020
DFY H24 O24 single 0.967 0.020
DFY HAA1 CAA single 1.059 0.020
DFY HAA2 CAA single 1.059 0.020
DFY HAA3 CAA 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
DFY H24 O24 C23 109.470 3.000
DFY O24 C23 H231 109.470 3.000
DFY O24 C23 H232 109.470 3.000
DFY O24 C23 C8 109.470 3.000
DFY H231 C23 H232 107.900 3.000
DFY H231 C23 C8 109.470 3.000
DFY H232 C23 C8 109.470 3.000
DFY C23 C8 H8C1 109.470 3.000
DFY C23 C8 H8C2 109.470 3.000
DFY C23 C8 N9 109.470 3.000
DFY H8C1 C8 H8C2 107.900 3.000
DFY H8C1 C8 N9 109.470 3.000
DFY H8C2 C8 N9 109.470 3.000
DFY C8 N9 CAA 109.470 3.000
DFY C8 N9 C4 109.500 3.000
DFY CAA N9 C4 109.500 3.000
DFY N9 CAA HAA3 109.470 3.000
DFY N9 CAA HAA2 109.470 3.000
DFY N9 CAA HAA1 109.470 3.000
DFY HAA3 CAA HAA2 109.470 3.000
DFY HAA3 CAA HAA1 109.470 3.000
DFY HAA2 CAA HAA1 109.470 3.000
DFY N9 C4 N3 120.000 3.000
DFY N9 C4 C5 120.000 3.000
DFY N3 C4 C5 120.000 3.000
DFY C4 N3 C2 120.000 3.000
DFY N3 C2 H2 120.000 3.000
DFY N3 C2 N1 120.000 3.000
DFY H2 C2 N1 120.000 3.000
DFY C4 C5 C6 120.000 3.000
DFY C4 C5 C1 132.000 3.000
DFY C6 C5 C1 108.000 3.000
DFY C5 C6 O6 120.000 3.000
DFY C5 C6 N1 120.000 3.000
DFY O6 C6 N1 120.000 3.000
DFY C6 O6 C10 120.000 3.000
DFY C6 N1 C2 120.000 3.000
DFY C5 C1 C18 126.000 3.000
DFY C5 C1 C10 108.000 3.000
DFY C18 C1 C10 126.000 3.000
DFY C1 C18 C17 120.000 3.000
DFY C1 C18 C19 120.000 3.000
DFY C17 C18 C19 120.000 3.000
DFY C18 C17 H17 120.000 3.000
DFY C18 C17 C22 120.000 3.000
DFY H17 C17 C22 120.000 3.000
DFY C17 C22 H22 120.000 3.000
DFY C17 C22 C21 120.000 3.000
DFY H22 C22 C21 120.000 3.000
DFY C22 C21 H21 120.000 3.000
DFY C22 C21 C20 120.000 3.000
DFY H21 C21 C20 120.000 3.000
DFY C21 C20 H20 120.000 3.000
DFY C21 C20 C19 120.000 3.000
DFY H20 C20 C19 120.000 3.000
DFY C18 C19 H19 120.000 3.000
DFY C18 C19 C20 120.000 3.000
DFY H19 C19 C20 120.000 3.000
DFY C1 C10 C11 126.000 3.000
DFY C1 C10 O6 108.000 3.000
DFY C11 C10 O6 126.000 3.000
DFY C10 C11 C16 120.000 3.000
DFY C10 C11 C12 120.000 3.000
DFY C16 C11 C12 120.000 3.000
DFY C11 C16 H16 120.000 3.000
DFY C11 C16 C15 120.000 3.000
DFY H16 C16 C15 120.000 3.000
DFY C16 C15 H15 120.000 3.000
DFY C16 C15 C14 120.000 3.000
DFY H15 C15 C14 120.000 3.000
DFY C15 C14 H14 120.000 3.000
DFY C15 C14 C13 120.000 3.000
DFY H14 C14 C13 120.000 3.000
DFY C14 C13 H13 120.000 3.000
DFY C14 C13 C12 120.000 3.000
DFY H13 C13 C12 120.000 3.000
DFY C13 C12 H12 120.000 3.000
DFY C13 C12 C11 120.000 3.000
DFY 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
DFY var_1 H24 O24 C23 C8 -179.968 20.000 1
DFY var_2 O24 C23 C8 N9 65.612 20.000 3
DFY var_3 C23 C8 N9 C4 81.930 20.000 1
DFY var_4 C8 N9 CAA HAA1 -172.836 20.000 1
DFY var_5 C8 N9 C4 C5 179.714 20.000 1
DFY CONST_1 N9 C4 N3 C2 180.000 0.000 0
DFY CONST_2 C4 N3 C2 N1 0.000 0.000 0
DFY CONST_3 N3 C2 N1 C6 0.000 0.000 0
DFY CONST_4 N9 C4 C5 C1 0.000 0.000 0
DFY CONST_5 C4 C5 C6 N1 0.000 0.000 0
DFY CONST_6 C5 C6 O6 C10 0.000 0.000 0
DFY CONST_7 C5 C6 N1 C2 0.000 0.000 0
DFY CONST_8 C4 C5 C1 C10 180.000 0.000 0
DFY var_6 C5 C1 C18 C19 -115.017 20.000 1
DFY CONST_9 C1 C18 C17 C22 180.000 0.000 0
DFY CONST_10 C18 C17 C22 C21 0.000 0.000 0
DFY CONST_11 C17 C22 C21 C20 0.000 0.000 0
DFY CONST_12 C22 C21 C20 C19 0.000 0.000 0
DFY CONST_13 C1 C18 C19 C20 180.000 0.000 0
DFY CONST_14 C18 C19 C20 C21 0.000 0.000 0
DFY CONST_15 C5 C1 C10 C11 180.000 0.000 0
DFY CONST_16 C1 C10 O6 C6 0.000 0.000 0
DFY var_7 C1 C10 C11 C16 46.224 20.000 1
DFY CONST_17 C10 C11 C12 C13 180.000 0.000 0
DFY CONST_18 C10 C11 C16 C15 180.000 0.000 0
DFY CONST_19 C11 C16 C15 C14 0.000 0.000 0
DFY CONST_20 C16 C15 C14 C13 0.000 0.000 0
DFY CONST_21 C15 C14 C13 C12 0.000 0.000 0
DFY 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
DFY chir_01 N9 C4 C8 CAA 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
DFY plan-1 C2 0.020
DFY plan-1 N1 0.020
DFY plan-1 N3 0.020
DFY plan-1 H2 0.020
DFY plan-1 C4 0.020
DFY plan-1 C6 0.020
DFY plan-1 O6 0.020
DFY plan-1 C5 0.020
DFY plan-1 C1 0.020
DFY plan-1 N9 0.020
DFY plan-1 C10 0.020
DFY plan-1 C18 0.020
DFY plan-1 C11 0.020
DFY plan-2 C11 0.020
DFY plan-2 C10 0.020
DFY plan-2 C12 0.020
DFY plan-2 C16 0.020
DFY plan-2 C13 0.020
DFY plan-2 C14 0.020
DFY plan-2 C15 0.020
DFY plan-2 H12 0.020
DFY plan-2 H13 0.020
DFY plan-2 H14 0.020
DFY plan-2 H15 0.020
DFY plan-2 H16 0.020
DFY plan-3 C19 0.020
DFY plan-3 C20 0.020
DFY plan-3 C18 0.020
DFY plan-3 H19 0.020
DFY plan-3 C21 0.020
DFY plan-3 C22 0.020
DFY plan-3 C17 0.020
DFY plan-3 H20 0.020
DFY plan-3 H21 0.020
DFY plan-3 H22 0.020
DFY plan-3 H17 0.020
DFY plan-3 C1 0.020
# ------------------------------------------------------
|
