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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
ALZ ALZ '. ' non-polymer 50 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALZ
#
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
ALZ O14 O O 0.000 0.000 0.000 0.000
ALZ C14 C C 0.000 0.215 1.134 0.377
ALZ O15 O O2 0.000 0.639 2.066 -0.496
ALZ C16 C CH2 0.000 0.841 1.715 -1.891
ALZ H161 H H 0.000 -0.100 1.362 -2.317
ALZ H162 H H 0.000 1.591 0.925 -1.961
ALZ C17 C CR6 0.000 1.314 2.928 -2.650
ALZ C22 C CR16 0.000 0.397 3.775 -3.242
ALZ H22 H H 0.000 -0.663 3.565 -3.163
ALZ C21 C CR16 0.000 0.830 4.889 -3.935
ALZ H21 H H 0.000 0.110 5.557 -4.392
ALZ C20 C CR16 0.000 2.184 5.151 -4.044
ALZ H20 H H 0.000 2.524 6.023 -4.590
ALZ C19 C CR16 0.000 3.101 4.303 -3.457
ALZ H19 H H 0.000 4.161 4.509 -3.542
ALZ C18 C CR16 0.000 2.668 3.190 -2.760
ALZ H18 H H 0.000 3.387 2.524 -2.301
ALZ N8 N N 0.000 0.027 1.459 1.671
ALZ C12 C CH2 0.000 0.250 2.794 2.264
ALZ H121 H H 0.000 -0.628 3.436 2.155
ALZ H122 H H 0.000 1.118 3.291 1.826
ALZ C11 C CH2 0.000 0.510 2.523 3.768
ALZ H111 H H 0.000 0.258 3.370 4.409
ALZ H112 H H 0.000 1.532 2.201 3.977
ALZ C10 C CH2 0.000 -0.469 1.353 4.046
ALZ H101 H H 0.000 -1.488 1.696 4.236
ALZ H102 H H 0.000 -0.140 0.718 4.871
ALZ C9 C CH1 0.000 -0.432 0.550 2.729
ALZ H9 H H 0.000 0.265 -0.294 2.826
ALZ C8 C C 0.000 -1.811 0.038 2.402
ALZ O8 O O 0.000 -2.565 0.714 1.732
ALZ N7 N NH1 0.000 -2.209 -1.168 2.852
ALZ HN7 H H 0.000 -1.581 -1.730 3.409
ALZ N6 N NH1 0.000 -3.458 -1.632 2.555
ALZ HN6 H H 0.000 -4.162 -1.157 2.009
ALZ C5 C CH2 0.000 -3.579 -2.953 3.183
ALZ H51 H H 0.000 -3.445 -2.856 4.262
ALZ H52 H H 0.000 -2.811 -3.618 2.781
ALZ C4 C CH2 0.000 -4.963 -3.534 2.889
ALZ H41 H H 0.000 -5.095 -3.629 1.809
ALZ H42 H H 0.000 -5.729 -2.867 3.291
ALZ C3 C CH2 0.000 -5.089 -4.910 3.542
ALZ H31 H H 0.000 -4.957 -4.813 4.622
ALZ H32 H H 0.000 -4.321 -5.574 3.141
ALZ C2 C CH2 0.000 -6.473 -5.492 3.247
ALZ H21A H H 0.000 -6.604 -5.587 2.167
ALZ H22A H H 0.000 -7.240 -4.826 3.648
ALZ N1 N NH2 0.000 -6.594 -6.814 3.875
ALZ HN12 H H 0.000 -7.250 -6.962 4.633
ALZ HN11 H H 0.000 -6.024 -7.587 3.553
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
ALZ O14 n/a C14 START
ALZ C14 O14 N8 .
ALZ O15 C14 C16 .
ALZ C16 O15 C17 .
ALZ H161 C16 . .
ALZ H162 C16 . .
ALZ C17 C16 C22 .
ALZ C22 C17 C21 .
ALZ H22 C22 . .
ALZ C21 C22 C20 .
ALZ H21 C21 . .
ALZ C20 C21 C19 .
ALZ H20 C20 . .
ALZ C19 C20 C18 .
ALZ H19 C19 . .
ALZ C18 C19 H18 .
ALZ H18 C18 . .
ALZ N8 C14 C12 .
ALZ C12 N8 C11 .
ALZ H121 C12 . .
ALZ H122 C12 . .
ALZ C11 C12 C10 .
ALZ H111 C11 . .
ALZ H112 C11 . .
ALZ C10 C11 C9 .
ALZ H101 C10 . .
ALZ H102 C10 . .
ALZ C9 C10 C8 .
ALZ H9 C9 . .
ALZ C8 C9 N7 .
ALZ O8 C8 . .
ALZ N7 C8 N6 .
ALZ HN7 N7 . .
ALZ N6 N7 C5 .
ALZ HN6 N6 . .
ALZ C5 N6 C4 .
ALZ H51 C5 . .
ALZ H52 C5 . .
ALZ C4 C5 C3 .
ALZ H41 C4 . .
ALZ H42 C4 . .
ALZ C3 C4 C2 .
ALZ H31 C3 . .
ALZ H32 C3 . .
ALZ C2 C3 N1 .
ALZ H21A C2 . .
ALZ H22A C2 . .
ALZ N1 C2 HN11 .
ALZ HN12 N1 . .
ALZ HN11 N1 . END
ALZ C9 N8 . ADD
ALZ C17 C18 . 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
ALZ N1 C2 single 1.450 0.020
ALZ HN11 N1 single 1.010 0.020
ALZ HN12 N1 single 1.010 0.020
ALZ C2 C3 single 1.524 0.020
ALZ H21A C2 single 1.092 0.020
ALZ H22A C2 single 1.092 0.020
ALZ C3 C4 single 1.524 0.020
ALZ H31 C3 single 1.092 0.020
ALZ H32 C3 single 1.092 0.020
ALZ C4 C5 single 1.524 0.020
ALZ H41 C4 single 1.092 0.020
ALZ H42 C4 single 1.092 0.020
ALZ C5 N6 single 1.450 0.020
ALZ H51 C5 single 1.092 0.020
ALZ H52 C5 single 1.092 0.020
ALZ N6 N7 single 1.400 0.020
ALZ HN6 N6 single 1.010 0.020
ALZ N7 C8 single 1.330 0.020
ALZ HN7 N7 single 1.010 0.020
ALZ O8 C8 double 1.220 0.020
ALZ C8 C9 single 1.500 0.020
ALZ C9 N8 single 1.455 0.020
ALZ C9 C10 single 1.524 0.020
ALZ H9 C9 single 1.099 0.020
ALZ C12 N8 single 1.455 0.020
ALZ N8 C14 single 1.330 0.020
ALZ C10 C11 single 1.524 0.020
ALZ H101 C10 single 1.092 0.020
ALZ H102 C10 single 1.092 0.020
ALZ C11 C12 single 1.524 0.020
ALZ H111 C11 single 1.092 0.020
ALZ H112 C11 single 1.092 0.020
ALZ H121 C12 single 1.092 0.020
ALZ H122 C12 single 1.092 0.020
ALZ C14 O14 double 1.220 0.020
ALZ O15 C14 single 1.454 0.020
ALZ C16 O15 single 1.426 0.020
ALZ C17 C16 single 1.511 0.020
ALZ H161 C16 single 1.092 0.020
ALZ H162 C16 single 1.092 0.020
ALZ C17 C18 double 1.390 0.020
ALZ C22 C17 single 1.390 0.020
ALZ C18 C19 single 1.390 0.020
ALZ H18 C18 single 1.083 0.020
ALZ C19 C20 double 1.390 0.020
ALZ H19 C19 single 1.083 0.020
ALZ C20 C21 single 1.390 0.020
ALZ H20 C20 single 1.083 0.020
ALZ C21 C22 double 1.390 0.020
ALZ H21 C21 single 1.083 0.020
ALZ H22 C22 single 1.083 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
ALZ O14 C14 O15 119.000 3.000
ALZ O14 C14 N8 123.000 3.000
ALZ O15 C14 N8 120.000 3.000
ALZ C14 O15 C16 120.000 3.000
ALZ O15 C16 H161 109.470 3.000
ALZ O15 C16 H162 109.470 3.000
ALZ O15 C16 C17 109.470 3.000
ALZ H161 C16 H162 107.900 3.000
ALZ H161 C16 C17 109.470 3.000
ALZ H162 C16 C17 109.470 3.000
ALZ C16 C17 C22 120.000 3.000
ALZ C16 C17 C18 120.000 3.000
ALZ C22 C17 C18 120.000 3.000
ALZ C17 C22 H22 120.000 3.000
ALZ C17 C22 C21 120.000 3.000
ALZ H22 C22 C21 120.000 3.000
ALZ C22 C21 H21 120.000 3.000
ALZ C22 C21 C20 120.000 3.000
ALZ H21 C21 C20 120.000 3.000
ALZ C21 C20 H20 120.000 3.000
ALZ C21 C20 C19 120.000 3.000
ALZ H20 C20 C19 120.000 3.000
ALZ C20 C19 H19 120.000 3.000
ALZ C20 C19 C18 120.000 3.000
ALZ H19 C19 C18 120.000 3.000
ALZ C19 C18 H18 120.000 3.000
ALZ C19 C18 C17 120.000 3.000
ALZ H18 C18 C17 120.000 3.000
ALZ C14 N8 C12 127.000 3.000
ALZ C14 N8 C9 121.000 3.000
ALZ C12 N8 C9 112.000 3.000
ALZ N8 C12 H121 109.470 3.000
ALZ N8 C12 H122 109.470 3.000
ALZ N8 C12 C11 105.000 3.000
ALZ H121 C12 H122 107.900 3.000
ALZ H121 C12 C11 109.470 3.000
ALZ H122 C12 C11 109.470 3.000
ALZ C12 C11 H111 109.470 3.000
ALZ C12 C11 H112 109.470 3.000
ALZ C12 C11 C10 111.000 3.000
ALZ H111 C11 H112 107.900 3.000
ALZ H111 C11 C10 109.470 3.000
ALZ H112 C11 C10 109.470 3.000
ALZ C11 C10 H101 109.470 3.000
ALZ C11 C10 H102 109.470 3.000
ALZ C11 C10 C9 111.000 3.000
ALZ H101 C10 H102 107.900 3.000
ALZ H101 C10 C9 109.470 3.000
ALZ H102 C10 C9 109.470 3.000
ALZ C10 C9 H9 108.340 3.000
ALZ C10 C9 C8 109.470 3.000
ALZ C10 C9 N8 105.000 3.000
ALZ H9 C9 C8 108.810 3.000
ALZ H9 C9 N8 109.470 3.000
ALZ C8 C9 N8 111.600 3.000
ALZ C9 C8 O8 120.500 3.000
ALZ C9 C8 N7 116.500 3.000
ALZ O8 C8 N7 123.000 3.000
ALZ C8 N7 HN7 120.000 3.000
ALZ C8 N7 N6 120.000 3.000
ALZ HN7 N7 N6 120.000 3.000
ALZ N7 N6 HN6 120.000 3.000
ALZ N7 N6 C5 120.000 3.000
ALZ HN6 N6 C5 118.500 3.000
ALZ N6 C5 H51 109.470 3.000
ALZ N6 C5 H52 109.470 3.000
ALZ N6 C5 C4 112.000 3.000
ALZ H51 C5 H52 107.900 3.000
ALZ H51 C5 C4 109.470 3.000
ALZ H52 C5 C4 109.470 3.000
ALZ C5 C4 H41 109.470 3.000
ALZ C5 C4 H42 109.470 3.000
ALZ C5 C4 C3 111.000 3.000
ALZ H41 C4 H42 107.900 3.000
ALZ H41 C4 C3 109.470 3.000
ALZ H42 C4 C3 109.470 3.000
ALZ C4 C3 H31 109.470 3.000
ALZ C4 C3 H32 109.470 3.000
ALZ C4 C3 C2 111.000 3.000
ALZ H31 C3 H32 107.900 3.000
ALZ H31 C3 C2 109.470 3.000
ALZ H32 C3 C2 109.470 3.000
ALZ C3 C2 H21A 109.470 3.000
ALZ C3 C2 H22A 109.470 3.000
ALZ C3 C2 N1 109.470 3.000
ALZ H21A C2 H22A 107.900 3.000
ALZ H21A C2 N1 109.470 3.000
ALZ H22A C2 N1 109.470 3.000
ALZ C2 N1 HN12 120.000 3.000
ALZ C2 N1 HN11 120.000 3.000
ALZ HN12 N1 HN11 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
ALZ var_1 O14 C14 O15 C16 -0.074 20.000 1
ALZ var_2 C14 O15 C16 C17 -179.986 20.000 1
ALZ var_3 O15 C16 C17 C22 -90.272 20.000 2
ALZ CONST_1 C16 C17 C18 C19 180.000 0.000 0
ALZ CONST_2 C16 C17 C22 C21 180.000 0.000 0
ALZ CONST_3 C17 C22 C21 C20 0.000 0.000 0
ALZ CONST_4 C22 C21 C20 C19 0.000 0.000 0
ALZ CONST_5 C21 C20 C19 C18 0.000 0.000 0
ALZ CONST_6 C20 C19 C18 C17 0.000 0.000 0
ALZ CONST_7 O14 C14 N8 C12 180.000 0.000 0
ALZ var_4 C14 N8 C12 C11 -150.000 20.000 1
ALZ var_5 N8 C12 C11 C10 -30.000 20.000 3
ALZ var_6 C12 C11 C10 C9 30.000 20.000 3
ALZ var_7 C11 C10 C9 C8 -150.000 20.000 3
ALZ var_8 C10 C9 N8 C14 180.000 20.000 3
ALZ var_9 C10 C9 C8 N7 -90.260 20.000 3
ALZ CONST_8 C9 C8 N7 N6 180.000 0.000 0
ALZ var_10 C8 N7 N6 C5 -179.993 20.000 1
ALZ var_11 N7 N6 C5 C4 179.994 20.000 3
ALZ var_12 N6 C5 C4 C3 179.993 20.000 3
ALZ var_13 C5 C4 C3 C2 -179.948 20.000 3
ALZ var_14 C4 C3 C2 N1 -179.993 20.000 3
ALZ var_15 C3 C2 N1 HN11 -66.273 20.000 1
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
ALZ chir_01 C9 C8 N8 C10 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
ALZ plan-1 N1 0.020
ALZ plan-1 C2 0.020
ALZ plan-1 HN11 0.020
ALZ plan-1 HN12 0.020
ALZ plan-2 N6 0.020
ALZ plan-2 C5 0.020
ALZ plan-2 N7 0.020
ALZ plan-2 HN6 0.020
ALZ plan-2 HN7 0.020
ALZ plan-3 N7 0.020
ALZ plan-3 N6 0.020
ALZ plan-3 C8 0.020
ALZ plan-3 HN7 0.020
ALZ plan-3 HN6 0.020
ALZ plan-4 C8 0.020
ALZ plan-4 N7 0.020
ALZ plan-4 O8 0.020
ALZ plan-4 C9 0.020
ALZ plan-4 HN7 0.020
ALZ plan-5 N8 0.020
ALZ plan-5 C9 0.020
ALZ plan-5 C12 0.020
ALZ plan-5 C14 0.020
ALZ plan-6 C14 0.020
ALZ plan-6 N8 0.020
ALZ plan-6 O14 0.020
ALZ plan-6 O15 0.020
ALZ plan-7 C17 0.020
ALZ plan-7 C16 0.020
ALZ plan-7 C18 0.020
ALZ plan-7 C22 0.020
ALZ plan-7 C19 0.020
ALZ plan-7 C20 0.020
ALZ plan-7 C21 0.020
ALZ plan-7 H18 0.020
ALZ plan-7 H19 0.020
ALZ plan-7 H20 0.020
ALZ plan-7 H21 0.020
ALZ plan-7 H22 0.020
# ------------------------------------------------------
|
