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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
ABZ ABZ '4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YL' non-polymer 41 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABZ
#
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
ABZ CL CL CL 0.000 0.000 0.000 0.000
ABZ C6 C CR6 0.000 -0.240 -0.572 1.621
ABZ C5 C CR16 0.000 0.285 -1.799 2.006
ABZ H5 H H 0.000 0.842 -2.392 1.291
ABZ C4 C CR16 0.000 0.105 -2.270 3.287
ABZ H4 H H 0.000 0.517 -3.228 3.576
ABZ C3 C CR56 0.000 -0.608 -1.512 4.210
ABZ C2 C CR56 0.000 -1.135 -0.267 3.824
ABZ C25 C CR15 0.000 -1.822 0.265 5.002
ABZ H25 H H 0.000 -2.352 1.208 5.067
ABZ C26 C CR15 0.000 -1.673 -0.636 5.985
ABZ H26 H H 0.000 -2.066 -0.533 6.989
ABZ N10 N NR15 0.000 -0.950 -1.705 5.530
ABZ H10 H H 0.000 -0.696 -2.540 6.097
ABZ C1 C CR6 0.000 -0.950 0.193 2.519
ABZ C7 C CH2 0.000 -1.518 1.525 2.098
ABZ H71 H H 0.000 -0.882 1.963 1.326
ABZ H72 H H 0.000 -1.555 2.194 2.960
ABZ C8 C CR6 0.000 -2.909 1.327 1.553
ABZ N3 N NRD6 0.000 -3.949 1.390 2.366
ABZ C10 C CR6 0.000 -5.179 1.216 1.890
ABZ N4 N NH2 0.000 -6.264 1.281 2.739
ABZ HN42 H H 0.000 -6.133 1.461 3.728
ABZ HN41 H H 0.000 -7.205 1.149 2.381
ABZ N2 N NRD6 0.000 -5.359 0.975 0.596
ABZ C9 C CR6 0.000 -4.312 0.918 -0.218
ABZ N1 N NRD6 0.000 -3.086 1.092 0.265
ABZ N5 N NH1 0.000 -4.496 0.672 -1.566
ABZ HN5 H H 0.000 -3.709 0.708 -2.198
ABZ C11 C CR6 0.000 -5.768 0.375 -2.053
ABZ C16 C CR16 0.000 -6.140 0.799 -3.325
ABZ H16 H H 0.000 -5.442 1.361 -3.933
ABZ C15 C CR16 0.000 -7.393 0.503 -3.812
ABZ H15 H H 0.000 -7.678 0.826 -4.806
ABZ C14 C CR6 0.000 -8.295 -0.214 -3.023
ABZ C17 C CSP 0.000 -9.601 -0.519 -3.524
ABZ N6 N NS 0.000 -10.638 -0.761 -3.922
ABZ C13 C CR16 0.000 -7.921 -0.632 -1.744
ABZ H13 H H 0.000 -8.618 -1.187 -1.129
ABZ C12 C CR16 0.000 -6.664 -0.338 -1.265
ABZ H12 H H 0.000 -6.373 -0.663 -0.273
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
ABZ CL n/a C6 START
ABZ C6 CL C1 .
ABZ C5 C6 C4 .
ABZ H5 C5 . .
ABZ C4 C5 C3 .
ABZ H4 C4 . .
ABZ C3 C4 C2 .
ABZ C2 C3 C25 .
ABZ C25 C2 C26 .
ABZ H25 C25 . .
ABZ C26 C25 N10 .
ABZ H26 C26 . .
ABZ N10 C26 H10 .
ABZ H10 N10 . .
ABZ C1 C6 C7 .
ABZ C7 C1 C8 .
ABZ H71 C7 . .
ABZ H72 C7 . .
ABZ C8 C7 N3 .
ABZ N3 C8 C10 .
ABZ C10 N3 N2 .
ABZ N4 C10 HN41 .
ABZ HN42 N4 . .
ABZ HN41 N4 . .
ABZ N2 C10 C9 .
ABZ C9 N2 N5 .
ABZ N1 C9 . .
ABZ N5 C9 C11 .
ABZ HN5 N5 . .
ABZ C11 N5 C16 .
ABZ C16 C11 C15 .
ABZ H16 C16 . .
ABZ C15 C16 C14 .
ABZ H15 C15 . .
ABZ C14 C15 C13 .
ABZ C17 C14 N6 .
ABZ N6 C17 . .
ABZ C13 C14 C12 .
ABZ H13 C13 . .
ABZ C12 C13 H12 .
ABZ H12 C12 . END
ABZ C1 C2 . ADD
ABZ N10 C3 . ADD
ABZ C8 N1 . ADD
ABZ C11 C12 . 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
ABZ C7 C1 single 1.511 0.020
ABZ C1 C2 double 1.490 0.020
ABZ C1 C6 single 1.487 0.020
ABZ C8 C7 single 1.511 0.020
ABZ H71 C7 single 1.092 0.020
ABZ H72 C7 single 1.092 0.020
ABZ C2 C3 single 1.490 0.020
ABZ C25 C2 single 1.440 0.020
ABZ N10 C3 single 1.340 0.020
ABZ N10 C26 single 1.350 0.020
ABZ H10 N10 single 1.040 0.020
ABZ C3 C4 double 1.390 0.020
ABZ C4 C5 single 1.390 0.020
ABZ H4 C4 single 1.083 0.020
ABZ C5 C6 double 1.390 0.020
ABZ H5 C5 single 1.083 0.020
ABZ C6 CL single 1.795 0.020
ABZ C26 C25 double 1.380 0.020
ABZ H25 C25 single 1.083 0.020
ABZ C8 N1 double 1.350 0.020
ABZ N3 C8 single 1.350 0.020
ABZ N1 C9 single 1.350 0.020
ABZ N5 C9 single 1.350 0.020
ABZ C9 N2 double 1.350 0.020
ABZ C11 N5 single 1.350 0.020
ABZ HN5 N5 single 1.010 0.020
ABZ N2 C10 single 1.350 0.020
ABZ N4 C10 single 1.355 0.020
ABZ C10 N3 double 1.350 0.020
ABZ HN41 N4 single 1.010 0.020
ABZ HN42 N4 single 1.010 0.020
ABZ C11 C12 double 1.390 0.020
ABZ C16 C11 single 1.390 0.020
ABZ C12 C13 single 1.390 0.020
ABZ H12 C12 single 1.083 0.020
ABZ C13 C14 double 1.390 0.020
ABZ H13 C13 single 1.083 0.020
ABZ C14 C15 single 1.390 0.020
ABZ C17 C14 single 1.285 0.020
ABZ C15 C16 double 1.390 0.020
ABZ H15 C15 single 1.083 0.020
ABZ H16 C16 single 1.083 0.020
ABZ N6 C17 triple 1.158 0.020
ABZ H26 C26 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
ABZ CL C6 C5 120.000 3.000
ABZ CL C6 C1 120.000 3.000
ABZ C5 C6 C1 120.000 3.000
ABZ C6 C5 H5 120.000 3.000
ABZ C6 C5 C4 120.000 3.000
ABZ H5 C5 C4 120.000 3.000
ABZ C5 C4 H4 120.000 3.000
ABZ C5 C4 C3 120.000 3.000
ABZ H4 C4 C3 120.000 3.000
ABZ C4 C3 C2 120.000 3.000
ABZ C4 C3 N10 132.000 3.000
ABZ C2 C3 N10 108.000 3.000
ABZ C3 C2 C25 120.000 3.000
ABZ C3 C2 C1 120.000 3.000
ABZ C25 C2 C1 132.000 3.000
ABZ C2 C25 H25 108.000 3.000
ABZ C2 C25 C26 108.000 3.000
ABZ H25 C25 C26 126.000 3.000
ABZ C25 C26 H26 126.000 3.000
ABZ C25 C26 N10 108.000 3.000
ABZ H26 C26 N10 126.000 3.000
ABZ C26 N10 H10 126.000 3.000
ABZ C26 N10 C3 108.000 3.000
ABZ H10 N10 C3 126.000 3.000
ABZ C6 C1 C7 120.000 3.000
ABZ C6 C1 C2 120.000 3.000
ABZ C7 C1 C2 120.000 3.000
ABZ C1 C7 H71 109.470 3.000
ABZ C1 C7 H72 109.470 3.000
ABZ C1 C7 C8 109.470 3.000
ABZ H71 C7 H72 107.900 3.000
ABZ H71 C7 C8 109.470 3.000
ABZ H72 C7 C8 109.470 3.000
ABZ C7 C8 N3 120.000 3.000
ABZ C7 C8 N1 120.000 3.000
ABZ N3 C8 N1 120.000 3.000
ABZ C8 N3 C10 120.000 3.000
ABZ N3 C10 N4 120.000 3.000
ABZ N3 C10 N2 120.000 3.000
ABZ N4 C10 N2 120.000 3.000
ABZ C10 N4 HN42 120.000 3.000
ABZ C10 N4 HN41 120.000 3.000
ABZ HN42 N4 HN41 120.000 3.000
ABZ C10 N2 C9 120.000 3.000
ABZ N2 C9 N1 120.000 3.000
ABZ N2 C9 N5 120.000 3.000
ABZ N1 C9 N5 120.000 3.000
ABZ C9 N1 C8 120.000 3.000
ABZ C9 N5 HN5 120.000 3.000
ABZ C9 N5 C11 120.000 3.000
ABZ HN5 N5 C11 120.000 3.000
ABZ N5 C11 C16 120.000 3.000
ABZ N5 C11 C12 120.000 3.000
ABZ C16 C11 C12 120.000 3.000
ABZ C11 C16 H16 120.000 3.000
ABZ C11 C16 C15 120.000 3.000
ABZ H16 C16 C15 120.000 3.000
ABZ C16 C15 H15 120.000 3.000
ABZ C16 C15 C14 120.000 3.000
ABZ H15 C15 C14 120.000 3.000
ABZ C15 C14 C17 120.000 3.000
ABZ C15 C14 C13 120.000 3.000
ABZ C17 C14 C13 120.000 3.000
ABZ C14 C17 N6 180.000 3.000
ABZ C14 C13 H13 120.000 3.000
ABZ C14 C13 C12 120.000 3.000
ABZ H13 C13 C12 120.000 3.000
ABZ C13 C12 H12 120.000 3.000
ABZ C13 C12 C11 120.000 3.000
ABZ 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
ABZ CONST_1 CL C6 C5 C4 180.000 0.000 0
ABZ CONST_2 C6 C5 C4 C3 0.000 0.000 0
ABZ CONST_3 C5 C4 C3 C2 0.000 0.000 0
ABZ CONST_4 C4 C3 C2 C25 180.000 0.000 0
ABZ CONST_5 C3 C2 C25 C26 0.000 0.000 0
ABZ CONST_6 C2 C25 C26 N10 0.000 0.000 0
ABZ CONST_7 C25 C26 N10 C3 0.000 0.000 0
ABZ CONST_8 C26 N10 C3 C4 180.000 0.000 0
ABZ CONST_9 CL C6 C1 C7 0.000 0.000 0
ABZ CONST_10 C6 C1 C2 C3 0.000 0.000 0
ABZ var_1 C6 C1 C7 C8 89.983 20.000 2
ABZ var_2 C1 C7 C8 N3 90.048 20.000 2
ABZ CONST_11 C7 C8 N1 C9 180.000 0.000 0
ABZ CONST_12 C7 C8 N3 C10 180.000 0.000 0
ABZ CONST_13 C8 N3 C10 N2 0.000 0.000 0
ABZ CONST_14 N3 C10 N4 HN41 179.979 0.000 0
ABZ CONST_15 N3 C10 N2 C9 0.000 0.000 0
ABZ CONST_16 C10 N2 C9 N5 180.000 0.000 0
ABZ CONST_17 N2 C9 N1 C8 0.000 0.000 0
ABZ var_3 N2 C9 N5 C11 -5.308 20.000 1
ABZ var_4 C9 N5 C11 C16 146.200 20.000 1
ABZ CONST_18 N5 C11 C12 C13 180.000 0.000 0
ABZ CONST_19 N5 C11 C16 C15 180.000 0.000 0
ABZ CONST_20 C11 C16 C15 C14 0.000 0.000 0
ABZ CONST_21 C16 C15 C14 C13 0.000 0.000 0
ABZ var_5 C15 C14 C17 N6 -48.251 20.000 1
ABZ CONST_22 C15 C14 C13 C12 0.000 0.000 0
ABZ CONST_23 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
ABZ plan-1 C1 0.020
ABZ plan-1 C7 0.020
ABZ plan-1 C2 0.020
ABZ plan-1 C6 0.020
ABZ plan-1 C4 0.020
ABZ plan-1 C5 0.020
ABZ plan-1 C3 0.020
ABZ plan-1 C25 0.020
ABZ plan-1 N10 0.020
ABZ plan-1 C26 0.020
ABZ plan-1 H10 0.020
ABZ plan-1 H4 0.020
ABZ plan-1 H5 0.020
ABZ plan-1 CL 0.020
ABZ plan-1 H25 0.020
ABZ plan-1 H26 0.020
ABZ plan-2 C8 0.020
ABZ plan-2 C7 0.020
ABZ plan-2 N1 0.020
ABZ plan-2 N3 0.020
ABZ plan-2 C9 0.020
ABZ plan-2 N2 0.020
ABZ plan-2 C10 0.020
ABZ plan-2 N5 0.020
ABZ plan-2 N4 0.020
ABZ plan-2 HN5 0.020
ABZ plan-2 HN42 0.020
ABZ plan-2 HN41 0.020
ABZ plan-3 N5 0.020
ABZ plan-3 C9 0.020
ABZ plan-3 C11 0.020
ABZ plan-3 HN5 0.020
ABZ plan-4 N4 0.020
ABZ plan-4 C10 0.020
ABZ plan-4 HN41 0.020
ABZ plan-4 HN42 0.020
ABZ plan-5 C11 0.020
ABZ plan-5 N5 0.020
ABZ plan-5 C12 0.020
ABZ plan-5 C16 0.020
ABZ plan-5 C13 0.020
ABZ plan-5 C14 0.020
ABZ plan-5 C15 0.020
ABZ plan-5 H12 0.020
ABZ plan-5 H13 0.020
ABZ plan-5 C17 0.020
ABZ plan-5 H15 0.020
ABZ plan-5 H16 0.020
ABZ plan-5 HN5 0.020
# ------------------------------------------------------
|
