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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
DLN DLN '3-{[4-amino-1-(1-methylethyl)-1H-pyr' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLN
#
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
DLN O18 O OH1 0.000 0.000 0.000 0.000
DLN H18 H H 0.000 0.249 -0.203 -0.912
DLN C14 C CR6 0.000 -1.057 0.856 0.001
DLN C13 C CR16 0.000 -2.348 0.359 0.002
DLN H13 H H 0.000 -2.519 -0.710 0.001
DLN C15 C CR16 0.000 -0.838 2.228 0.001
DLN H15 H H 0.000 0.174 2.613 0.006
DLN C16 C CR16 0.000 -1.908 3.104 -0.004
DLN H16 H H 0.000 -1.731 4.172 -0.009
DLN C17 C CR16 0.000 -3.201 2.622 -0.002
DLN H17 H H 0.000 -4.036 3.311 -0.004
DLN C12 C CR6 0.000 -3.431 1.243 0.003
DLN C11 C CSP 0.000 -4.771 0.738 0.003
DLN CAM C CSP 0.000 -5.869 0.324 0.003
DLN CAI C CR5 0.000 -7.209 -0.181 0.003
DLN N8 N NRD5 0.000 -8.112 0.002 -0.936
DLN C4 C CR56 0.000 -7.830 -0.996 1.051
DLN C5 C CR6 0.000 -7.408 -1.516 2.284
DLN N10 N NH2 0.000 -6.125 -1.291 2.746
DLN H102 H H 0.000 -5.469 -0.744 2.197
DLN H101 H H 0.000 -5.824 -1.670 3.638
DLN N6 N NRD6 0.000 -8.272 -2.232 2.997
DLN C1 C CR16 0.000 -9.500 -2.450 2.560
DLN H1 H H 0.000 -10.172 -3.039 3.172
DLN N2 N NRD6 0.000 -9.939 -1.982 1.413
DLN C3 C CR56 0.000 -9.147 -1.253 0.627
DLN N7 N NR5 0.000 -9.301 -0.645 -0.583
DLN C19 C CH1 0.000 -10.527 -0.659 -1.386
DLN H19 H H 0.000 -11.300 -1.240 -0.865
DLN C21 C CH3 0.000 -10.237 -1.298 -2.746
DLN H213 H H 0.000 -9.895 -2.291 -2.605
DLN H212 H H 0.000 -11.122 -1.310 -3.328
DLN H211 H H 0.000 -9.491 -0.738 -3.249
DLN C20 C CH3 0.000 -11.018 0.775 -1.592
DLN H203 H H 0.000 -11.218 1.219 -0.651
DLN H202 H H 0.000 -10.273 1.336 -2.095
DLN H201 H H 0.000 -11.904 0.765 -2.173
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
DLN O18 n/a C14 START
DLN H18 O18 . .
DLN C14 O18 C15 .
DLN C13 C14 H13 .
DLN H13 C13 . .
DLN C15 C14 C16 .
DLN H15 C15 . .
DLN C16 C15 C17 .
DLN H16 C16 . .
DLN C17 C16 C12 .
DLN H17 C17 . .
DLN C12 C17 C11 .
DLN C11 C12 CAM .
DLN CAM C11 CAI .
DLN CAI CAM C4 .
DLN N8 CAI . .
DLN C4 CAI C3 .
DLN C5 C4 N6 .
DLN N10 C5 H101 .
DLN H102 N10 . .
DLN H101 N10 . .
DLN N6 C5 C1 .
DLN C1 N6 N2 .
DLN H1 C1 . .
DLN N2 C1 . .
DLN C3 C4 N7 .
DLN N7 C3 C19 .
DLN C19 N7 C20 .
DLN H19 C19 . .
DLN C21 C19 H211 .
DLN H213 C21 . .
DLN H212 C21 . .
DLN H211 C21 . .
DLN C20 C19 H201 .
DLN H203 C20 . .
DLN H202 C20 . .
DLN H201 C20 . END
DLN N7 N8 . ADD
DLN C3 N2 . ADD
DLN C12 C13 . 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
DLN C20 C19 single 1.524 0.020
DLN C21 C19 single 1.524 0.020
DLN C19 N7 single 1.485 0.020
DLN N7 N8 single 1.402 0.020
DLN N7 C3 single 1.337 0.020
DLN N8 CAI double 1.350 0.020
DLN C3 N2 single 1.355 0.020
DLN C3 C4 double 1.490 0.020
DLN N2 C1 double 1.337 0.020
DLN C1 N6 single 1.337 0.020
DLN N6 C5 double 1.350 0.020
DLN N10 C5 single 1.355 0.020
DLN C5 C4 single 1.490 0.020
DLN C4 CAI single 1.490 0.020
DLN C11 C12 single 1.285 0.020
DLN CAM C11 triple 1.180 0.020
DLN C12 C13 single 1.390 0.020
DLN C12 C17 double 1.390 0.020
DLN C13 C14 double 1.390 0.020
DLN C17 C16 single 1.390 0.020
DLN C16 C15 double 1.390 0.020
DLN C15 C14 single 1.390 0.020
DLN C14 O18 single 1.362 0.020
DLN CAI CAM single 1.335 0.020
DLN H201 C20 single 1.059 0.020
DLN H202 C20 single 1.059 0.020
DLN H203 C20 single 1.059 0.020
DLN H19 C19 single 1.099 0.020
DLN H211 C21 single 1.059 0.020
DLN H212 C21 single 1.059 0.020
DLN H213 C21 single 1.059 0.020
DLN H1 C1 single 1.083 0.020
DLN H101 N10 single 1.010 0.020
DLN H102 N10 single 1.010 0.020
DLN H13 C13 single 1.083 0.020
DLN H17 C17 single 1.083 0.020
DLN H16 C16 single 1.083 0.020
DLN H15 C15 single 1.083 0.020
DLN H18 O18 single 0.967 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
DLN H18 O18 C14 109.470 3.000
DLN O18 C14 C13 120.000 3.000
DLN O18 C14 C15 120.000 3.000
DLN C13 C14 C15 120.000 3.000
DLN C14 C13 H13 120.000 3.000
DLN C14 C13 C12 120.000 3.000
DLN H13 C13 C12 120.000 3.000
DLN C14 C15 H15 120.000 3.000
DLN C14 C15 C16 120.000 3.000
DLN H15 C15 C16 120.000 3.000
DLN C15 C16 H16 120.000 3.000
DLN C15 C16 C17 120.000 3.000
DLN H16 C16 C17 120.000 3.000
DLN C16 C17 H17 120.000 3.000
DLN C16 C17 C12 120.000 3.000
DLN H17 C17 C12 120.000 3.000
DLN C17 C12 C11 120.000 3.000
DLN C17 C12 C13 120.000 3.000
DLN C11 C12 C13 120.000 3.000
DLN C12 C11 CAM 180.000 3.000
DLN C11 CAM CAI 180.000 3.000
DLN CAM CAI N8 108.000 3.000
DLN CAM CAI C4 108.000 3.000
DLN N8 CAI C4 108.000 3.000
DLN CAI N8 N7 108.000 3.000
DLN CAI C4 C5 132.000 3.000
DLN CAI C4 C3 108.000 3.000
DLN C5 C4 C3 120.000 3.000
DLN C4 C5 N10 120.000 3.000
DLN C4 C5 N6 120.000 3.000
DLN N10 C5 N6 120.000 3.000
DLN C5 N10 H102 120.000 3.000
DLN C5 N10 H101 120.000 3.000
DLN H102 N10 H101 120.000 3.000
DLN C5 N6 C1 120.000 3.000
DLN N6 C1 H1 120.000 3.000
DLN N6 C1 N2 120.000 3.000
DLN H1 C1 N2 120.000 3.000
DLN C1 N2 C3 120.000 3.000
DLN C4 C3 N7 108.000 3.000
DLN C4 C3 N2 120.000 3.000
DLN N7 C3 N2 132.000 3.000
DLN C3 N7 C19 126.000 3.000
DLN C3 N7 N8 108.000 3.000
DLN C19 N7 N8 108.000 3.000
DLN N7 C19 H19 109.470 3.000
DLN N7 C19 C21 109.500 3.000
DLN N7 C19 C20 109.500 3.000
DLN H19 C19 C21 108.340 3.000
DLN H19 C19 C20 108.340 3.000
DLN C21 C19 C20 111.000 3.000
DLN C19 C21 H213 109.470 3.000
DLN C19 C21 H212 109.470 3.000
DLN C19 C21 H211 109.470 3.000
DLN H213 C21 H212 109.470 3.000
DLN H213 C21 H211 109.470 3.000
DLN H212 C21 H211 109.470 3.000
DLN C19 C20 H203 109.470 3.000
DLN C19 C20 H202 109.470 3.000
DLN C19 C20 H201 109.470 3.000
DLN H203 C20 H202 109.470 3.000
DLN H203 C20 H201 109.470 3.000
DLN H202 C20 H201 109.470 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
DLN var_1 H18 O18 C14 C15 -90.050 20.000 1
DLN CONST_1 O18 C14 C13 C12 180.000 0.000 0
DLN CONST_2 O18 C14 C15 C16 180.000 0.000 0
DLN CONST_3 C14 C15 C16 C17 0.000 0.000 0
DLN CONST_4 C15 C16 C17 C12 0.000 0.000 0
DLN CONST_5 C16 C17 C12 C11 180.000 0.000 0
DLN CONST_6 C17 C12 C13 C14 0.000 0.000 0
DLN var_2 C17 C12 C11 CAM 121.269 20.000 1
DLN var_3 C12 C11 CAM CAI -58.737 20.000 1
DLN var_4 C11 CAM CAI C4 179.878 20.000 1
DLN CONST_7 CAM CAI N8 N7 180.000 0.000 0
DLN CONST_8 CAM CAI C4 C3 180.000 0.000 0
DLN CONST_9 CAI C4 C5 N6 180.000 0.000 0
DLN CONST_10 C4 C5 N10 H101 -179.968 0.000 0
DLN CONST_11 C4 C5 N6 C1 0.000 0.000 0
DLN CONST_12 C5 N6 C1 N2 0.000 0.000 0
DLN CONST_13 N6 C1 N2 C3 0.000 0.000 0
DLN CONST_14 CAI C4 C3 N7 0.000 0.000 0
DLN CONST_15 C4 C3 N2 C1 0.000 0.000 0
DLN CONST_16 C4 C3 N7 C19 180.000 0.000 0
DLN CONST_17 C3 N7 N8 CAI 0.000 0.000 0
DLN var_5 C3 N7 C19 C20 119.696 20.000 1
DLN var_6 N7 C19 C21 H211 -60.037 20.000 3
DLN var_7 N7 C19 C20 H201 179.998 20.000 3
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
DLN chir_01 C19 C20 C21 N7 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
DLN plan-1 N7 0.020
DLN plan-1 C19 0.020
DLN plan-1 N8 0.020
DLN plan-1 C3 0.020
DLN plan-1 CAI 0.020
DLN plan-1 N2 0.020
DLN plan-1 C4 0.020
DLN plan-1 C1 0.020
DLN plan-1 N6 0.020
DLN plan-1 C5 0.020
DLN plan-1 H1 0.020
DLN plan-1 N10 0.020
DLN plan-1 CAM 0.020
DLN plan-1 H102 0.020
DLN plan-1 H101 0.020
DLN plan-2 N10 0.020
DLN plan-2 C5 0.020
DLN plan-2 H101 0.020
DLN plan-2 H102 0.020
DLN plan-3 C12 0.020
DLN plan-3 C11 0.020
DLN plan-3 C13 0.020
DLN plan-3 C17 0.020
DLN plan-3 C16 0.020
DLN plan-3 C15 0.020
DLN plan-3 C14 0.020
DLN plan-3 H13 0.020
DLN plan-3 H17 0.020
DLN plan-3 H16 0.020
DLN plan-3 H15 0.020
DLN plan-3 O18 0.020
# ------------------------------------------------------
|
