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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
ADL ADL '(1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-AN' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADL
#
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
ADL O4 O OC -0.500 0.000 0.000 0.000
ADL C16 C C 0.000 -1.141 0.106 -0.502
ADL O5 O OC -0.500 -1.592 1.234 -0.799
ADL C15 C CH2 0.000 -1.972 -1.126 -0.749
ADL H151 H H 0.000 -2.146 -1.643 0.197
ADL H152 H H 0.000 -1.442 -1.791 -1.434
ADL C12 C CR6 0.000 -3.292 -0.727 -1.355
ADL C13 C CR16 0.000 -3.429 -0.643 -2.727
ADL HC13 H H 0.000 -2.583 -0.869 -3.365
ADL C14 C CR16 0.000 -4.634 -0.274 -3.294
ADL HC14 H H 0.000 -4.723 -0.211 -4.372
ADL C9 C CR66 0.000 -5.729 0.016 -2.499
ADL C10 C CH2 0.000 -7.012 0.427 -3.154
ADL H101 H H 0.000 -7.146 -0.211 -4.030
ADL H102 H H 0.000 -6.893 1.464 -3.475
ADL C3 C CR66 0.000 -8.212 0.312 -2.263
ADL C2 C CR16 0.000 -9.472 0.297 -2.836
ADL HC2 H H 0.000 -9.572 0.359 -3.913
ADL C11 C CR6 0.000 -4.379 -0.450 -0.539
ADL O3 O OH1 0.000 -4.257 -0.534 0.810
ADL HO3 H H 0.000 -4.481 -1.429 1.097
ADL C8 C CR66 0.000 -5.600 -0.075 -1.113
ADL C7 C CR6 0.000 -6.761 0.217 -0.251
ADL O2 O O 0.000 -6.622 0.444 0.936
ADL C4 C CR66 0.000 -8.100 0.225 -0.877
ADL C5 C CR6 0.000 -9.246 0.133 -0.078
ADL O1 O OH1 0.000 -9.133 0.055 1.272
ADL HO1 H H 0.000 -9.072 -0.872 1.536
ADL C6 C CR16 0.000 -10.499 0.123 -0.674
ADL HC6 H H 0.000 -11.391 0.053 -0.064
ADL C1 C CR16 0.000 -10.603 0.202 -2.048
ADL HC1 H H 0.000 -11.582 0.191 -2.513
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
ADL O4 n/a C16 START
ADL C16 O4 C15 .
ADL O5 C16 . .
ADL C15 C16 C12 .
ADL H151 C15 . .
ADL H152 C15 . .
ADL C12 C15 C11 .
ADL C13 C12 C14 .
ADL HC13 C13 . .
ADL C14 C13 C9 .
ADL HC14 C14 . .
ADL C9 C14 C10 .
ADL C10 C9 C3 .
ADL H101 C10 . .
ADL H102 C10 . .
ADL C3 C10 C2 .
ADL C2 C3 HC2 .
ADL HC2 C2 . .
ADL C11 C12 C8 .
ADL O3 C11 HO3 .
ADL HO3 O3 . .
ADL C8 C11 C7 .
ADL C7 C8 C4 .
ADL O2 C7 . .
ADL C4 C7 C5 .
ADL C5 C4 C6 .
ADL O1 C5 HO1 .
ADL HO1 O1 . .
ADL C6 C5 C1 .
ADL HC6 C6 . .
ADL C1 C6 HC1 .
ADL HC1 C1 . END
ADL C1 C2 . ADD
ADL C3 C4 . ADD
ADL C8 C9 . 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
ADL C1 C2 double 1.390 0.020
ADL C1 C6 single 1.390 0.020
ADL HC1 C1 single 1.083 0.020
ADL C2 C3 single 1.390 0.020
ADL HC2 C2 single 1.083 0.020
ADL C3 C4 double 1.490 0.020
ADL C3 C10 single 1.457 0.020
ADL C5 C4 single 1.490 0.020
ADL C4 C7 single 1.490 0.020
ADL C6 C5 double 1.390 0.020
ADL O1 C5 single 1.362 0.020
ADL HC6 C6 single 1.083 0.020
ADL C7 C8 single 1.490 0.020
ADL O2 C7 double 1.250 0.020
ADL C8 C9 double 1.490 0.020
ADL C8 C11 single 1.490 0.020
ADL C10 C9 single 1.457 0.020
ADL C9 C14 single 1.390 0.020
ADL H101 C10 single 1.092 0.020
ADL H102 C10 single 1.092 0.020
ADL C11 C12 double 1.487 0.020
ADL O3 C11 single 1.362 0.020
ADL C13 C12 single 1.390 0.020
ADL C12 C15 single 1.511 0.020
ADL C14 C13 double 1.390 0.020
ADL HC13 C13 single 1.083 0.020
ADL HC14 C14 single 1.083 0.020
ADL C15 C16 single 1.510 0.020
ADL H151 C15 single 1.092 0.020
ADL H152 C15 single 1.092 0.020
ADL O5 C16 deloc 1.250 0.020
ADL C16 O4 deloc 1.250 0.020
ADL HO1 O1 single 0.967 0.020
ADL HO3 O3 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
ADL O4 C16 O5 123.000 3.000
ADL O4 C16 C15 118.500 3.000
ADL O5 C16 C15 118.500 3.000
ADL C16 C15 H151 109.470 3.000
ADL C16 C15 H152 109.470 3.000
ADL C16 C15 C12 109.470 3.000
ADL H151 C15 H152 107.900 3.000
ADL H151 C15 C12 109.470 3.000
ADL H152 C15 C12 109.470 3.000
ADL C15 C12 C13 120.000 3.000
ADL C15 C12 C11 120.000 3.000
ADL C13 C12 C11 120.000 3.000
ADL C12 C13 HC13 120.000 3.000
ADL C12 C13 C14 120.000 3.000
ADL HC13 C13 C14 120.000 3.000
ADL C13 C14 HC14 120.000 3.000
ADL C13 C14 C9 120.000 3.000
ADL HC14 C14 C9 120.000 3.000
ADL C14 C9 C10 120.000 3.000
ADL C14 C9 C8 120.000 3.000
ADL C10 C9 C8 120.000 3.000
ADL C9 C10 H101 109.470 3.000
ADL C9 C10 H102 109.470 3.000
ADL C9 C10 C3 109.500 3.000
ADL H101 C10 H102 107.900 3.000
ADL H101 C10 C3 109.470 3.000
ADL H102 C10 C3 109.470 3.000
ADL C10 C3 C2 120.000 3.000
ADL C10 C3 C4 120.000 3.000
ADL C2 C3 C4 120.000 3.000
ADL C3 C2 HC2 120.000 3.000
ADL C3 C2 C1 120.000 3.000
ADL HC2 C2 C1 120.000 3.000
ADL C12 C11 O3 120.000 3.000
ADL C12 C11 C8 120.000 3.000
ADL O3 C11 C8 120.000 3.000
ADL C11 O3 HO3 109.470 3.000
ADL C11 C8 C7 120.000 3.000
ADL C11 C8 C9 120.000 3.000
ADL C7 C8 C9 120.000 3.000
ADL C8 C7 O2 120.000 3.000
ADL C8 C7 C4 120.000 3.000
ADL O2 C7 C4 120.000 3.000
ADL C7 C4 C5 120.000 3.000
ADL C7 C4 C3 120.000 3.000
ADL C5 C4 C3 120.000 3.000
ADL C4 C5 O1 120.000 3.000
ADL C4 C5 C6 120.000 3.000
ADL O1 C5 C6 120.000 3.000
ADL C5 O1 HO1 109.470 3.000
ADL C5 C6 HC6 120.000 3.000
ADL C5 C6 C1 120.000 3.000
ADL HC6 C6 C1 120.000 3.000
ADL C6 C1 HC1 120.000 3.000
ADL C6 C1 C2 120.000 3.000
ADL HC1 C1 C2 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
ADL var_1 O4 C16 C15 C12 -179.982 20.000 3
ADL var_2 C16 C15 C12 C11 -90.340 20.000 2
ADL CONST_1 C15 C12 C13 C14 180.000 0.000 0
ADL CONST_2 C12 C13 C14 C9 0.000 0.000 0
ADL CONST_3 C13 C14 C9 C10 180.000 0.000 0
ADL CONST_4 C14 C9 C10 C3 150.000 0.000 0
ADL CONST_5 C9 C10 C3 C2 -150.000 0.000 0
ADL CONST_6 C10 C3 C4 C7 0.000 0.000 0
ADL CONST_7 C10 C3 C2 C1 180.000 0.000 0
ADL CONST_8 C15 C12 C11 C8 180.000 0.000 0
ADL var_3 C12 C11 O3 HO3 -90.304 20.000 1
ADL CONST_9 C12 C11 C8 C7 180.000 0.000 0
ADL CONST_10 C11 C8 C9 C14 0.000 0.000 0
ADL CONST_11 C11 C8 C7 C4 -150.000 0.000 0
ADL CONST_12 C8 C7 C4 C5 150.000 0.000 0
ADL CONST_13 C7 C4 C5 C6 180.000 0.000 0
ADL var_4 C4 C5 O1 HO1 -90.000 20.000 1
ADL CONST_14 C4 C5 C6 C1 0.000 0.000 0
ADL CONST_15 C5 C6 C1 C2 0.000 0.000 0
ADL CONST_16 C6 C1 C2 C3 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
ADL plan-1 C1 0.020
ADL plan-1 C2 0.020
ADL plan-1 C6 0.020
ADL plan-1 HC1 0.020
ADL plan-1 C5 0.020
ADL plan-1 C3 0.020
ADL plan-1 HC2 0.020
ADL plan-1 C4 0.020
ADL plan-1 C10 0.020
ADL plan-1 C7 0.020
ADL plan-1 O1 0.020
ADL plan-1 HC6 0.020
ADL plan-1 C8 0.020
ADL plan-1 O2 0.020
ADL plan-1 C9 0.020
ADL plan-1 C11 0.020
ADL plan-1 C12 0.020
ADL plan-1 C13 0.020
ADL plan-1 C14 0.020
ADL plan-1 O3 0.020
ADL plan-1 C15 0.020
ADL plan-1 HC13 0.020
ADL plan-1 HC14 0.020
ADL plan-2 C16 0.020
ADL plan-2 C15 0.020
ADL plan-2 O5 0.020
ADL plan-2 O4 0.020
# ------------------------------------------------------
|
