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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
ANC ANC 'ANTHRACEN-1-YLAMINE ' non-polymer 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANC
#
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
ANC N1 N NH2 0.000 0.000 0.000 0.000
ANC H1N H H 0.000 0.884 0.005 0.503
ANC H2N H H 0.000 0.018 -0.005 -1.017
ANC C5 C CR6 0.000 -1.210 0.000 0.690
ANC C6 C CR16 0.000 -1.224 0.000 2.056
ANC HC6 H H 0.000 -0.285 0.000 2.594
ANC C4 C CR16 0.000 -2.417 0.000 2.773
ANC HC4 H H 0.000 -2.381 0.000 3.855
ANC C2 C CR16 0.000 -3.626 0.000 2.152
ANC HC2 H H 0.000 -4.537 0.000 2.737
ANC C3 C CR66 0.000 -2.437 0.005 -0.019
ANC C14 C CR16 0.000 -2.463 0.000 -1.410
ANC H14C H H 0.000 -1.537 -0.004 -1.971
ANC C11 C CR66 0.000 -3.687 0.000 -2.076
ANC C9 C CR16 0.000 -3.750 0.000 -3.486
ANC HC9 H H 0.000 -2.840 0.000 -4.072
ANC C7 C CR16 0.000 -4.960 0.000 -4.103
ANC HC7 H H 0.000 -5.000 0.000 -5.185
ANC C12 C CR66 0.000 -4.940 0.000 -1.315
ANC C13 C CR16 0.000 -4.914 0.000 0.078
ANC H13C H H 0.000 -5.839 0.000 0.641
ANC C1 C CR66 0.000 -3.689 0.000 0.743
ANC C10 C CR16 0.000 -6.162 0.000 -2.021
ANC H10C H H 0.000 -7.103 0.000 -1.483
ANC C8 C CR16 0.000 -6.151 0.000 -3.379
ANC HC8 H H 0.000 -7.093 0.000 -3.914
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
ANC N1 n/a C5 START
ANC H1N N1 . .
ANC H2N N1 . .
ANC C5 N1 C3 .
ANC C6 C5 C4 .
ANC HC6 C6 . .
ANC C4 C6 C2 .
ANC HC4 C4 . .
ANC C2 C4 HC2 .
ANC HC2 C2 . .
ANC C3 C5 C14 .
ANC C14 C3 C11 .
ANC H14C C14 . .
ANC C11 C14 C12 .
ANC C9 C11 C7 .
ANC HC9 C9 . .
ANC C7 C9 HC7 .
ANC HC7 C7 . .
ANC C12 C11 C10 .
ANC C13 C12 C1 .
ANC H13C C13 . .
ANC C1 C13 . .
ANC C10 C12 C8 .
ANC H10C C10 . .
ANC C8 C10 HC8 .
ANC HC8 C8 . END
ANC C1 C2 . ADD
ANC C1 C3 . ADD
ANC C7 C8 . 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
ANC C1 C2 double 1.390 0.020
ANC C1 C3 single 1.490 0.020
ANC C1 C13 single 1.390 0.020
ANC C2 C4 single 1.390 0.020
ANC HC2 C2 single 1.083 0.020
ANC C3 C5 double 1.490 0.020
ANC C14 C3 single 1.390 0.020
ANC C4 C6 double 1.390 0.020
ANC HC4 C4 single 1.083 0.020
ANC C6 C5 single 1.390 0.020
ANC C5 N1 single 1.355 0.020
ANC HC6 C6 single 1.083 0.020
ANC C7 C8 single 1.390 0.020
ANC C7 C9 double 1.390 0.020
ANC HC7 C7 single 1.083 0.020
ANC C8 C10 double 1.390 0.020
ANC HC8 C8 single 1.083 0.020
ANC C9 C11 single 1.390 0.020
ANC HC9 C9 single 1.083 0.020
ANC C10 C12 single 1.390 0.020
ANC H10C C10 single 1.083 0.020
ANC C12 C11 single 1.490 0.020
ANC C11 C14 double 1.390 0.020
ANC C13 C12 double 1.390 0.020
ANC H13C C13 single 1.083 0.020
ANC H14C C14 single 1.083 0.020
ANC H1N N1 single 1.010 0.020
ANC H2N N1 single 1.010 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
ANC H1N N1 H2N 120.000 3.000
ANC H1N N1 C5 120.000 3.000
ANC H2N N1 C5 120.000 3.000
ANC N1 C5 C6 120.000 3.000
ANC N1 C5 C3 120.000 3.000
ANC C6 C5 C3 120.000 3.000
ANC C5 C6 HC6 120.000 3.000
ANC C5 C6 C4 120.000 3.000
ANC HC6 C6 C4 120.000 3.000
ANC C6 C4 HC4 120.000 3.000
ANC C6 C4 C2 120.000 3.000
ANC HC4 C4 C2 120.000 3.000
ANC C4 C2 HC2 120.000 3.000
ANC C4 C2 C1 120.000 3.000
ANC HC2 C2 C1 120.000 3.000
ANC C5 C3 C14 120.000 3.000
ANC C5 C3 C1 120.000 3.000
ANC C14 C3 C1 120.000 3.000
ANC C3 C14 H14C 120.000 3.000
ANC C3 C14 C11 120.000 3.000
ANC H14C C14 C11 120.000 3.000
ANC C14 C11 C9 120.000 3.000
ANC C14 C11 C12 120.000 3.000
ANC C9 C11 C12 120.000 3.000
ANC C11 C9 HC9 120.000 3.000
ANC C11 C9 C7 120.000 3.000
ANC HC9 C9 C7 120.000 3.000
ANC C9 C7 HC7 120.000 3.000
ANC C9 C7 C8 120.000 3.000
ANC HC7 C7 C8 120.000 3.000
ANC C11 C12 C13 120.000 3.000
ANC C11 C12 C10 120.000 3.000
ANC C13 C12 C10 120.000 3.000
ANC C12 C13 H13C 120.000 3.000
ANC C12 C13 C1 120.000 3.000
ANC H13C C13 C1 120.000 3.000
ANC C13 C1 C2 120.000 3.000
ANC C13 C1 C3 120.000 3.000
ANC C2 C1 C3 120.000 3.000
ANC C12 C10 H10C 120.000 3.000
ANC C12 C10 C8 120.000 3.000
ANC H10C C10 C8 120.000 3.000
ANC C10 C8 HC8 120.000 3.000
ANC C10 C8 C7 120.000 3.000
ANC HC8 C8 C7 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
ANC CONST_1 H2N N1 C5 C3 -0.575 0.000 0
ANC CONST_2 N1 C5 C6 C4 180.000 0.000 0
ANC CONST_3 C5 C6 C4 C2 0.000 0.000 0
ANC CONST_4 C6 C4 C2 C1 0.000 0.000 0
ANC CONST_5 N1 C5 C3 C14 0.000 0.000 0
ANC CONST_6 C5 C3 C14 C11 180.000 0.000 0
ANC CONST_7 C3 C14 C11 C12 0.000 0.000 0
ANC CONST_8 C14 C11 C9 C7 180.000 0.000 0
ANC CONST_9 C11 C9 C7 C8 0.000 0.000 0
ANC CONST_10 C9 C7 C8 C10 0.000 0.000 0
ANC CONST_11 C14 C11 C12 C10 180.000 0.000 0
ANC CONST_12 C11 C12 C13 C1 0.000 0.000 0
ANC CONST_13 C12 C13 C1 C2 180.000 0.000 0
ANC CONST_14 C13 C1 C2 C4 180.000 0.000 0
ANC CONST_15 C13 C1 C3 C5 180.000 0.000 0
ANC CONST_16 C11 C12 C10 C8 0.000 0.000 0
ANC CONST_17 C12 C10 C8 C7 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
ANC plan-1 C1 0.020
ANC plan-1 C2 0.020
ANC plan-1 C3 0.020
ANC plan-1 C13 0.020
ANC plan-1 C14 0.020
ANC plan-1 C4 0.020
ANC plan-1 HC2 0.020
ANC plan-1 C5 0.020
ANC plan-1 C6 0.020
ANC plan-1 HC4 0.020
ANC plan-1 N1 0.020
ANC plan-1 HC6 0.020
ANC plan-1 C12 0.020
ANC plan-1 H13C 0.020
ANC plan-1 C11 0.020
ANC plan-1 H14C 0.020
ANC plan-1 C7 0.020
ANC plan-1 C8 0.020
ANC plan-1 C9 0.020
ANC plan-1 C10 0.020
ANC plan-1 HC7 0.020
ANC plan-1 HC8 0.020
ANC plan-1 HC9 0.020
ANC plan-1 H10C 0.020
ANC plan-1 H1N 0.020
ANC plan-1 H2N 0.020
ANC plan-2 N1 0.020
ANC plan-2 C5 0.020
ANC plan-2 H1N 0.020
ANC plan-2 H2N 0.020
# ------------------------------------------------------
|
