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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
DA7 DA7 '5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DA7
#
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
DA7 O15 O O 0.000 0.000 0.000 0.000
DA7 C15 C C 0.000 -0.867 0.018 0.851
DA7 N16 N NH1 0.000 -0.531 0.023 2.156
DA7 H16 H H 0.000 -1.252 0.037 2.863
DA7 C17 C CH2 0.000 0.880 0.008 2.550
DA7 H171 H H 0.000 1.379 0.891 2.143
DA7 H172 H H 0.000 1.357 -0.892 2.156
DA7 C18 C CH2 0.000 0.986 0.018 4.075
DA7 H181 H H 0.000 0.485 -0.864 4.479
DA7 H182 H H 0.000 0.507 0.918 4.467
DA7 N19 N NT 0.000 2.400 0.003 4.469
DA7 C21 C CH3 0.000 2.942 -1.295 4.046
DA7 H213 H H 0.000 3.934 -1.397 4.403
DA7 H212 H H 0.000 2.343 -2.073 4.440
DA7 H211 H H 0.000 2.940 -1.349 2.988
DA7 C20 C CH3 0.000 2.431 0.013 5.938
DA7 H203 H H 0.000 1.950 0.887 6.295
DA7 H202 H H 0.000 1.928 -0.842 6.307
DA7 H201 H H 0.000 3.436 0.003 6.270
DA7 C4 C CR6 0.000 -2.285 0.033 0.456
DA7 C12 C CR66 0.000 -2.666 0.033 -0.958
DA7 N10 N NRD6 0.000 -1.741 0.008 -1.907
DA7 C11 C CR66 0.000 -4.049 0.045 -1.285
DA7 C1 C CR16 0.000 -5.005 0.065 -0.259
DA7 H1 H H 0.000 -6.059 0.078 -0.509
DA7 C2 C CR16 0.000 -4.623 0.070 1.050
DA7 H2 H H 0.000 -5.384 0.087 1.821
DA7 C3 C CR16 0.000 -3.287 0.054 1.419
DA7 H3 H H 0.000 -3.021 0.058 2.469
DA7 C9 C CR6 0.000 -4.437 0.039 -2.640
DA7 N9 N NH2 0.000 -5.766 0.055 -2.999
DA7 HN92 H H 0.000 -6.489 0.070 -2.288
DA7 HN91 H H 0.000 -6.034 0.051 -3.977
DA7 C13 C CR66 0.000 -3.418 0.018 -3.614
DA7 C8 C CR16 0.000 -3.730 0.012 -4.984
DA7 H8 H H 0.000 -4.764 0.023 -5.307
DA7 C14 C CR66 0.000 -2.062 0.003 -3.202
DA7 C5 C CR6 0.000 -1.051 -0.019 -4.187
DA7 F F F 0.000 0.250 -0.033 -3.823
DA7 C6 C CR16 0.000 -1.391 -0.025 -5.505
DA7 H6 H H 0.000 -0.611 -0.043 -6.256
DA7 C7 C CR16 0.000 -2.728 -0.009 -5.904
DA7 H7 H H 0.000 -2.971 -0.014 -6.959
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
DA7 O15 n/a C15 START
DA7 C15 O15 C4 .
DA7 N16 C15 C17 .
DA7 H16 N16 . .
DA7 C17 N16 C18 .
DA7 H171 C17 . .
DA7 H172 C17 . .
DA7 C18 C17 N19 .
DA7 H181 C18 . .
DA7 H182 C18 . .
DA7 N19 C18 C20 .
DA7 C21 N19 H211 .
DA7 H213 C21 . .
DA7 H212 C21 . .
DA7 H211 C21 . .
DA7 C20 N19 H201 .
DA7 H203 C20 . .
DA7 H202 C20 . .
DA7 H201 C20 . .
DA7 C4 C15 C12 .
DA7 C12 C4 C11 .
DA7 N10 C12 . .
DA7 C11 C12 C9 .
DA7 C1 C11 C2 .
DA7 H1 C1 . .
DA7 C2 C1 C3 .
DA7 H2 C2 . .
DA7 C3 C2 H3 .
DA7 H3 C3 . .
DA7 C9 C11 C13 .
DA7 N9 C9 HN91 .
DA7 HN92 N9 . .
DA7 HN91 N9 . .
DA7 C13 C9 C14 .
DA7 C8 C13 H8 .
DA7 H8 C8 . .
DA7 C14 C13 C5 .
DA7 C5 C14 C6 .
DA7 F C5 . .
DA7 C6 C5 C7 .
DA7 H6 C6 . .
DA7 C7 C6 H7 .
DA7 H7 C7 . END
DA7 C8 C7 . ADD
DA7 N10 C14 . ADD
DA7 C4 C3 . 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
DA7 C8 C7 double 1.390 0.020
DA7 C8 C13 single 1.390 0.020
DA7 H8 C8 single 1.083 0.020
DA7 C7 C6 single 1.390 0.020
DA7 H7 C7 single 1.083 0.020
DA7 C6 C5 double 1.390 0.020
DA7 H6 C6 single 1.083 0.020
DA7 F C5 single 1.345 0.020
DA7 C5 C14 single 1.490 0.020
DA7 N10 C14 double 1.350 0.020
DA7 N10 C12 single 1.350 0.020
DA7 C4 C3 double 1.390 0.020
DA7 C12 C4 single 1.490 0.020
DA7 C4 C15 single 1.500 0.020
DA7 C3 C2 single 1.390 0.020
DA7 H3 C3 single 1.083 0.020
DA7 C2 C1 double 1.390 0.020
DA7 H2 C2 single 1.083 0.020
DA7 C1 C11 single 1.390 0.020
DA7 H1 C1 single 1.083 0.020
DA7 C14 C13 single 1.490 0.020
DA7 C13 C9 double 1.490 0.020
DA7 C11 C12 double 1.490 0.020
DA7 C9 C11 single 1.490 0.020
DA7 N9 C9 single 1.355 0.020
DA7 HN91 N9 single 1.010 0.020
DA7 HN92 N9 single 1.010 0.020
DA7 C15 O15 double 1.220 0.020
DA7 N16 C15 single 1.330 0.020
DA7 C17 N16 single 1.450 0.020
DA7 H16 N16 single 1.010 0.020
DA7 C18 C17 single 1.524 0.020
DA7 H171 C17 single 1.092 0.020
DA7 H172 C17 single 1.092 0.020
DA7 N19 C18 single 1.469 0.020
DA7 H181 C18 single 1.092 0.020
DA7 H182 C18 single 1.092 0.020
DA7 C20 N19 single 1.469 0.020
DA7 C21 N19 single 1.469 0.020
DA7 H201 C20 single 1.059 0.020
DA7 H202 C20 single 1.059 0.020
DA7 H203 C20 single 1.059 0.020
DA7 H211 C21 single 1.059 0.020
DA7 H212 C21 single 1.059 0.020
DA7 H213 C21 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
DA7 O15 C15 N16 123.000 3.000
DA7 O15 C15 C4 120.500 3.000
DA7 N16 C15 C4 120.000 3.000
DA7 C15 N16 H16 120.000 3.000
DA7 C15 N16 C17 121.500 3.000
DA7 H16 N16 C17 118.500 3.000
DA7 N16 C17 H171 109.470 3.000
DA7 N16 C17 H172 109.470 3.000
DA7 N16 C17 C18 112.000 3.000
DA7 H171 C17 H172 107.900 3.000
DA7 H171 C17 C18 109.470 3.000
DA7 H172 C17 C18 109.470 3.000
DA7 C17 C18 H181 109.470 3.000
DA7 C17 C18 H182 109.470 3.000
DA7 C17 C18 N19 109.470 3.000
DA7 H181 C18 H182 107.900 3.000
DA7 H181 C18 N19 109.470 3.000
DA7 H182 C18 N19 109.470 3.000
DA7 C18 N19 C21 109.470 3.000
DA7 C18 N19 C20 109.470 3.000
DA7 C21 N19 C20 109.470 3.000
DA7 N19 C21 H213 109.470 3.000
DA7 N19 C21 H212 109.470 3.000
DA7 N19 C21 H211 109.470 3.000
DA7 H213 C21 H212 109.470 3.000
DA7 H213 C21 H211 109.470 3.000
DA7 H212 C21 H211 109.470 3.000
DA7 N19 C20 H203 109.470 3.000
DA7 N19 C20 H202 109.470 3.000
DA7 N19 C20 H201 109.470 3.000
DA7 H203 C20 H202 109.470 3.000
DA7 H203 C20 H201 109.470 3.000
DA7 H202 C20 H201 109.470 3.000
DA7 C15 C4 C12 120.000 3.000
DA7 C15 C4 C3 120.000 3.000
DA7 C12 C4 C3 120.000 3.000
DA7 C4 C12 N10 120.000 3.000
DA7 C4 C12 C11 120.000 3.000
DA7 N10 C12 C11 120.000 3.000
DA7 C12 N10 C14 120.000 3.000
DA7 C12 C11 C1 120.000 3.000
DA7 C12 C11 C9 120.000 3.000
DA7 C1 C11 C9 120.000 3.000
DA7 C11 C1 H1 120.000 3.000
DA7 C11 C1 C2 120.000 3.000
DA7 H1 C1 C2 120.000 3.000
DA7 C1 C2 H2 120.000 3.000
DA7 C1 C2 C3 120.000 3.000
DA7 H2 C2 C3 120.000 3.000
DA7 C2 C3 H3 120.000 3.000
DA7 C2 C3 C4 120.000 3.000
DA7 H3 C3 C4 120.000 3.000
DA7 C11 C9 N9 120.000 3.000
DA7 C11 C9 C13 120.000 3.000
DA7 N9 C9 C13 120.000 3.000
DA7 C9 N9 HN92 120.000 3.000
DA7 C9 N9 HN91 120.000 3.000
DA7 HN92 N9 HN91 120.000 3.000
DA7 C9 C13 C8 120.000 3.000
DA7 C9 C13 C14 120.000 3.000
DA7 C8 C13 C14 120.000 3.000
DA7 C13 C8 H8 120.000 3.000
DA7 C13 C8 C7 120.000 3.000
DA7 H8 C8 C7 120.000 3.000
DA7 C13 C14 C5 120.000 3.000
DA7 C13 C14 N10 120.000 3.000
DA7 C5 C14 N10 120.000 3.000
DA7 C14 C5 F 120.000 3.000
DA7 C14 C5 C6 120.000 3.000
DA7 F C5 C6 120.000 3.000
DA7 C5 C6 H6 120.000 3.000
DA7 C5 C6 C7 120.000 3.000
DA7 H6 C6 C7 120.000 3.000
DA7 C6 C7 H7 120.000 3.000
DA7 C6 C7 C8 120.000 3.000
DA7 H7 C7 C8 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
DA7 CONST_1 O15 C15 N16 C17 0.000 0.000 0
DA7 var_1 C15 N16 C17 C18 -179.991 20.000 3
DA7 var_2 N16 C17 C18 N19 179.994 20.000 3
DA7 var_3 C17 C18 N19 C20 179.981 20.000 1
DA7 var_4 C18 N19 C21 H211 66.192 20.000 1
DA7 var_5 C18 N19 C20 H201 179.985 20.000 1
DA7 var_6 O15 C15 C4 C12 -0.300 20.000 1
DA7 CONST_2 C15 C4 C3 C2 180.000 0.000 0
DA7 CONST_3 C15 C4 C12 C11 180.000 0.000 0
DA7 CONST_4 C4 C12 N10 C14 180.000 0.000 0
DA7 CONST_5 C12 N10 C14 C13 0.000 0.000 0
DA7 CONST_6 C4 C12 C11 C9 180.000 0.000 0
DA7 CONST_7 C12 C11 C1 C2 0.000 0.000 0
DA7 CONST_8 C11 C1 C2 C3 0.000 0.000 0
DA7 CONST_9 C1 C2 C3 C4 0.000 0.000 0
DA7 CONST_10 C12 C11 C9 C13 0.000 0.000 0
DA7 CONST_11 C11 C9 N9 HN91 179.987 0.000 0
DA7 CONST_12 C11 C9 C13 C14 0.000 0.000 0
DA7 CONST_13 C9 C13 C8 C7 180.000 0.000 0
DA7 CONST_14 C13 C8 C7 C6 0.000 0.000 0
DA7 CONST_15 C9 C13 C14 C5 180.000 0.000 0
DA7 CONST_16 C13 C14 C5 C6 0.000 0.000 0
DA7 CONST_17 C14 C5 C6 C7 0.000 0.000 0
DA7 CONST_18 C5 C6 C7 C8 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
DA7 chir_01 N19 C18 C20 C21 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
DA7 plan-1 C8 0.020
DA7 plan-1 C7 0.020
DA7 plan-1 C13 0.020
DA7 plan-1 H8 0.020
DA7 plan-1 C6 0.020
DA7 plan-1 C5 0.020
DA7 plan-1 H7 0.020
DA7 plan-1 H6 0.020
DA7 plan-1 F 0.020
DA7 plan-1 C14 0.020
DA7 plan-1 N10 0.020
DA7 plan-1 C12 0.020
DA7 plan-1 C9 0.020
DA7 plan-1 C4 0.020
DA7 plan-1 C11 0.020
DA7 plan-1 C1 0.020
DA7 plan-1 N9 0.020
DA7 plan-1 C3 0.020
DA7 plan-1 C2 0.020
DA7 plan-1 C15 0.020
DA7 plan-1 H3 0.020
DA7 plan-1 H2 0.020
DA7 plan-1 H1 0.020
DA7 plan-1 HN92 0.020
DA7 plan-1 HN91 0.020
DA7 plan-2 N9 0.020
DA7 plan-2 C9 0.020
DA7 plan-2 HN91 0.020
DA7 plan-2 HN92 0.020
DA7 plan-3 C15 0.020
DA7 plan-3 C4 0.020
DA7 plan-3 O15 0.020
DA7 plan-3 N16 0.020
DA7 plan-3 H16 0.020
DA7 plan-4 N16 0.020
DA7 plan-4 C15 0.020
DA7 plan-4 C17 0.020
DA7 plan-4 H16 0.020
# ------------------------------------------------------
|
