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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
DFW DFW 'N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-' non-polymer 40 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFW
#
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
DFW O3 O OC -0.500 0.000 0.000 0.000
DFW C23 C C 0.000 -1.222 -0.001 -0.268
DFW O24 O OC -0.500 -1.601 0.019 -1.461
DFW C8 C CH2 0.000 -2.237 -0.025 0.844
DFW H8C1 H H 0.000 -2.105 0.855 1.476
DFW H8C2 H H 0.000 -2.096 -0.927 1.444
DFW N9 N NH1 0.000 -3.586 -0.021 0.275
DFW H9 H H 0.000 -3.711 -0.005 -0.727
DFW C4 C CR6 0.000 -4.690 -0.040 1.108
DFW N3 N NRD6 0.000 -4.545 -0.063 2.431
DFW C2 C CR16 0.000 -5.597 -0.083 3.227
DFW H2 H H 0.000 -5.438 -0.103 4.298
DFW C5 C CR56 0.000 -5.989 -0.030 0.582
DFW C6 C CR56 0.000 -7.079 -0.057 1.467
DFW O6 O O2 0.000 -8.203 -0.047 0.730
DFW N1 N NRD6 0.000 -6.833 -0.079 2.774
DFW C1 C CR5 0.000 -6.566 -0.013 -0.767
DFW C18 C CR6 0.000 -5.834 0.013 -2.052
DFW C17 C CR16 0.000 -5.076 -1.087 -2.451
DFW H17 H H 0.000 -5.018 -1.964 -1.817
DFW C22 C CR16 0.000 -4.401 -1.058 -3.653
DFW H22 H H 0.000 -3.818 -1.916 -3.966
DFW C21 C CR16 0.000 -4.466 0.064 -4.459
DFW H21 H H 0.000 -3.931 0.082 -5.401
DFW C20 C CR16 0.000 -5.210 1.161 -4.068
DFW H20 H H 0.000 -5.256 2.037 -4.702
DFW C19 C CR16 0.000 -5.895 1.141 -2.870
DFW H19 H H 0.000 -6.480 2.001 -2.565
DFW C10 C CR5 0.000 -7.922 -0.022 -0.588
DFW C11 C CR6 0.000 -8.924 -0.007 -1.671
DFW C16 C CR16 0.000 -8.792 -0.869 -2.762
DFW H16 H H 0.000 -7.951 -1.549 -2.817
DFW C15 C CR16 0.000 -9.734 -0.852 -3.769
DFW H15 H H 0.000 -9.637 -1.525 -4.611
DFW C14 C CR16 0.000 -10.804 0.024 -3.704
DFW H14 H H 0.000 -11.539 0.036 -4.499
DFW C13 C CR16 0.000 -10.939 0.884 -2.630
DFW H13 H H 0.000 -11.779 1.566 -2.586
DFW C12 C CR16 0.000 -10.007 0.874 -1.613
DFW H12 H H 0.000 -10.115 1.547 -0.772
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
DFW O3 n/a C23 START
DFW C23 O3 C8 .
DFW O24 C23 . .
DFW C8 C23 N9 .
DFW H8C1 C8 . .
DFW H8C2 C8 . .
DFW N9 C8 C4 .
DFW H9 N9 . .
DFW C4 N9 C5 .
DFW N3 C4 C2 .
DFW C2 N3 H2 .
DFW H2 C2 . .
DFW C5 C4 C1 .
DFW C6 C5 N1 .
DFW O6 C6 . .
DFW N1 C6 . .
DFW C1 C5 C10 .
DFW C18 C1 C19 .
DFW C17 C18 C22 .
DFW H17 C17 . .
DFW C22 C17 C21 .
DFW H22 C22 . .
DFW C21 C22 C20 .
DFW H21 C21 . .
DFW C20 C21 H20 .
DFW H20 C20 . .
DFW C19 C18 H19 .
DFW H19 C19 . .
DFW C10 C1 C11 .
DFW C11 C10 C16 .
DFW C16 C11 C15 .
DFW H16 C16 . .
DFW C15 C16 C14 .
DFW H15 C15 . .
DFW C14 C15 C13 .
DFW H14 C14 . .
DFW C13 C14 C12 .
DFW H13 C13 . .
DFW C12 C13 H12 .
DFW H12 C12 . END
DFW C2 N1 . ADD
DFW C10 O6 . ADD
DFW C11 C12 . ADD
DFW 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
DFW C2 N1 double 1.337 0.020
DFW C2 N3 single 1.337 0.020
DFW H2 C2 single 1.083 0.020
DFW C11 C10 single 1.490 0.020
DFW C10 O6 single 1.370 0.020
DFW C10 C1 double 1.490 0.020
DFW C11 C12 double 1.390 0.020
DFW C16 C11 single 1.390 0.020
DFW C12 C13 single 1.390 0.020
DFW H12 C12 single 1.083 0.020
DFW C13 C14 double 1.390 0.020
DFW H13 C13 single 1.083 0.020
DFW C14 C15 single 1.390 0.020
DFW H14 C14 single 1.083 0.020
DFW C15 C16 double 1.390 0.020
DFW H15 C15 single 1.083 0.020
DFW H16 C16 single 1.083 0.020
DFW C19 C20 double 1.390 0.020
DFW C19 C18 single 1.390 0.020
DFW H19 C19 single 1.083 0.020
DFW C20 C21 single 1.390 0.020
DFW H20 C20 single 1.083 0.020
DFW C21 C22 double 1.390 0.020
DFW H21 C21 single 1.083 0.020
DFW C22 C17 single 1.390 0.020
DFW H22 C22 single 1.083 0.020
DFW N1 C6 single 1.355 0.020
DFW O6 C6 single 1.329 0.020
DFW C6 C5 double 1.490 0.020
DFW C5 C4 single 1.490 0.020
DFW C1 C5 single 1.490 0.020
DFW C4 N9 single 1.350 0.020
DFW N9 C8 single 1.450 0.020
DFW H9 N9 single 1.010 0.020
DFW N3 C4 double 1.350 0.020
DFW C17 C18 double 1.390 0.020
DFW H17 C17 single 1.083 0.020
DFW C18 C1 single 1.490 0.020
DFW C8 C23 single 1.510 0.020
DFW O24 C23 deloc 1.250 0.020
DFW C23 O3 deloc 1.250 0.020
DFW H8C1 C8 single 1.092 0.020
DFW H8C2 C8 single 1.092 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
DFW O3 C23 O24 123.000 3.000
DFW O3 C23 C8 118.500 3.000
DFW O24 C23 C8 118.500 3.000
DFW C23 C8 H8C1 109.470 3.000
DFW C23 C8 H8C2 109.470 3.000
DFW C23 C8 N9 111.600 3.000
DFW H8C1 C8 H8C2 107.900 3.000
DFW H8C1 C8 N9 109.470 3.000
DFW H8C2 C8 N9 109.470 3.000
DFW C8 N9 H9 118.500 3.000
DFW C8 N9 C4 120.000 3.000
DFW H9 N9 C4 120.000 3.000
DFW N9 C4 N3 120.000 3.000
DFW N9 C4 C5 120.000 3.000
DFW N3 C4 C5 120.000 3.000
DFW C4 N3 C2 120.000 3.000
DFW N3 C2 H2 120.000 3.000
DFW N3 C2 N1 120.000 3.000
DFW H2 C2 N1 120.000 3.000
DFW C4 C5 C6 120.000 3.000
DFW C4 C5 C1 132.000 3.000
DFW C6 C5 C1 108.000 3.000
DFW C5 C6 O6 120.000 3.000
DFW C5 C6 N1 120.000 3.000
DFW O6 C6 N1 120.000 3.000
DFW C6 O6 C10 120.000 3.000
DFW C6 N1 C2 120.000 3.000
DFW C5 C1 C18 126.000 3.000
DFW C5 C1 C10 108.000 3.000
DFW C18 C1 C10 126.000 3.000
DFW C1 C18 C17 120.000 3.000
DFW C1 C18 C19 120.000 3.000
DFW C17 C18 C19 120.000 3.000
DFW C18 C17 H17 120.000 3.000
DFW C18 C17 C22 120.000 3.000
DFW H17 C17 C22 120.000 3.000
DFW C17 C22 H22 120.000 3.000
DFW C17 C22 C21 120.000 3.000
DFW H22 C22 C21 120.000 3.000
DFW C22 C21 H21 120.000 3.000
DFW C22 C21 C20 120.000 3.000
DFW H21 C21 C20 120.000 3.000
DFW C21 C20 H20 120.000 3.000
DFW C21 C20 C19 120.000 3.000
DFW H20 C20 C19 120.000 3.000
DFW C18 C19 H19 120.000 3.000
DFW C18 C19 C20 120.000 3.000
DFW H19 C19 C20 120.000 3.000
DFW C1 C10 C11 126.000 3.000
DFW C1 C10 O6 108.000 3.000
DFW C11 C10 O6 126.000 3.000
DFW C10 C11 C16 120.000 3.000
DFW C10 C11 C12 120.000 3.000
DFW C16 C11 C12 120.000 3.000
DFW C11 C16 H16 120.000 3.000
DFW C11 C16 C15 120.000 3.000
DFW H16 C16 C15 120.000 3.000
DFW C16 C15 H15 120.000 3.000
DFW C16 C15 C14 120.000 3.000
DFW H15 C15 C14 120.000 3.000
DFW C15 C14 H14 120.000 3.000
DFW C15 C14 C13 120.000 3.000
DFW H14 C14 C13 120.000 3.000
DFW C14 C13 H13 120.000 3.000
DFW C14 C13 C12 120.000 3.000
DFW H13 C13 C12 120.000 3.000
DFW C13 C12 H12 120.000 3.000
DFW C13 C12 C11 120.000 3.000
DFW 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
DFW var_1 O3 C23 C8 N9 -179.996 20.000 3
DFW var_2 C23 C8 N9 C4 -179.944 20.000 3
DFW var_3 C8 N9 C4 C5 179.689 20.000 1
DFW CONST_1 N9 C4 N3 C2 180.000 0.000 0
DFW CONST_2 C4 N3 C2 N1 0.000 0.000 0
DFW CONST_3 N3 C2 N1 C6 0.000 0.000 0
DFW CONST_4 N9 C4 C5 C1 0.000 0.000 0
DFW CONST_5 C4 C5 C6 N1 0.000 0.000 0
DFW CONST_6 C5 C6 O6 C10 0.000 0.000 0
DFW CONST_7 C5 C6 N1 C2 0.000 0.000 0
DFW CONST_8 C4 C5 C1 C10 180.000 0.000 0
DFW var_4 C5 C1 C18 C19 -112.345 20.000 1
DFW CONST_9 C1 C18 C17 C22 180.000 0.000 0
DFW CONST_10 C18 C17 C22 C21 0.000 0.000 0
DFW CONST_11 C17 C22 C21 C20 0.000 0.000 0
DFW CONST_12 C22 C21 C20 C19 0.000 0.000 0
DFW CONST_13 C1 C18 C19 C20 180.000 0.000 0
DFW CONST_14 C18 C19 C20 C21 0.000 0.000 0
DFW CONST_15 C5 C1 C10 C11 180.000 0.000 0
DFW CONST_16 C1 C10 O6 C6 0.000 0.000 0
DFW var_5 C1 C10 C11 C16 46.929 20.000 1
DFW CONST_17 C10 C11 C12 C13 180.000 0.000 0
DFW CONST_18 C10 C11 C16 C15 180.000 0.000 0
DFW CONST_19 C11 C16 C15 C14 0.000 0.000 0
DFW CONST_20 C16 C15 C14 C13 0.000 0.000 0
DFW CONST_21 C15 C14 C13 C12 0.000 0.000 0
DFW CONST_22 C14 C13 C12 C11 0.000 0.000 0
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
DFW plan-1 C2 0.020
DFW plan-1 N1 0.020
DFW plan-1 N3 0.020
DFW plan-1 H2 0.020
DFW plan-1 C4 0.020
DFW plan-1 C6 0.020
DFW plan-1 O6 0.020
DFW plan-1 C5 0.020
DFW plan-1 C1 0.020
DFW plan-1 N9 0.020
DFW plan-1 C10 0.020
DFW plan-1 C18 0.020
DFW plan-1 C11 0.020
DFW plan-1 H9 0.020
DFW plan-2 C11 0.020
DFW plan-2 C10 0.020
DFW plan-2 C12 0.020
DFW plan-2 C16 0.020
DFW plan-2 C13 0.020
DFW plan-2 C14 0.020
DFW plan-2 C15 0.020
DFW plan-2 H12 0.020
DFW plan-2 H13 0.020
DFW plan-2 H14 0.020
DFW plan-2 H15 0.020
DFW plan-2 H16 0.020
DFW plan-3 C19 0.020
DFW plan-3 C20 0.020
DFW plan-3 C18 0.020
DFW plan-3 H19 0.020
DFW plan-3 C21 0.020
DFW plan-3 C22 0.020
DFW plan-3 C17 0.020
DFW plan-3 H20 0.020
DFW plan-3 H21 0.020
DFW plan-3 H22 0.020
DFW plan-3 H17 0.020
DFW plan-3 C1 0.020
DFW plan-4 N9 0.020
DFW plan-4 C4 0.020
DFW plan-4 C8 0.020
DFW plan-4 H9 0.020
DFW plan-5 C23 0.020
DFW plan-5 C8 0.020
DFW plan-5 O24 0.020
DFW plan-5 O3 0.020
# ------------------------------------------------------
|
