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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
2PT 2PT '1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-D' non-polymer 58 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PT
#
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
2PT C24 C CH3 0.000 0.000 0.000 0.000
2PT H241 H H 0.000 0.917 -0.520 0.114
2PT H242 H H 0.000 -0.532 -0.405 -0.823
2PT H243 H H 0.000 0.199 1.025 -0.182
2PT N7 N NH1 0.000 -0.800 -0.138 1.219
2PT H7N H H 0.000 -0.409 -0.673 1.981
2PT C7 C CH1 0.000 -2.003 0.392 1.389
2PT H7 H H 0.000 -1.549 1.305 1.798
2PT S S S2 0.000 -2.679 1.316 0.051
2PT PT PT PT 2.000 -3.168 3.505 0.569
2PT N5 N NT2 0.000 -3.739 5.453 0.943
2PT HN51 H H 0.000 -3.200 6.078 0.321
2PT HN52 H H 0.000 -3.519 5.676 1.927
2PT C6 C CH2 0.000 -5.205 5.647 0.700
2PT H62 H H 0.000 -5.865 4.974 1.253
2PT H61 H H 0.000 -5.566 6.673 0.802
2PT N4 N NT2 0.000 -1.662 3.939 1.820
2PT H41 H H 0.000 -0.780 3.636 1.376
2PT H42 H H 0.000 -1.807 3.406 2.693
2PT C5 C CH2 0.000 -1.590 5.390 2.129
2PT H52 H H 0.000 -0.921 6.028 1.547
2PT H51 H H 0.000 -1.585 5.715 3.171
2PT N6 N N 0.000 -2.634 0.180 2.543
2PT C23 C CH3 0.000 -2.022 -0.602 3.629
2PT H233 H H 0.000 -1.097 -0.164 3.906
2PT H232 H H 0.000 -2.669 -0.614 4.469
2PT H231 H H 0.000 -1.854 -1.596 3.302
2PT C8 C CH2 0.000 -3.969 0.705 2.888
2PT H81 H H 0.000 -4.275 1.379 2.086
2PT H82 H H 0.000 -3.870 1.269 3.818
2PT C9 C CH2 0.000 -5.023 -0.392 3.065
2PT H91 H H 0.000 -4.888 -0.858 4.044
2PT H92 H H 0.000 -4.886 -1.143 2.284
2PT N8 N NH1 0.000 -6.377 0.171 2.971
2PT H8 H H 0.000 -6.645 0.745 3.758
2PT C10 C CR6 0.000 -7.330 0.056 2.014
2PT C22 C CR66 0.000 -7.055 -0.200 0.639
2PT C21 C CR16 0.000 -5.747 -0.293 0.123
2PT H21 H H 0.000 -4.901 -0.151 0.785
2PT C20 C CR16 0.000 -5.523 -0.566 -1.233
2PT H20 H H 0.000 -4.509 -0.636 -1.608
2PT C19 C CR16 0.000 -6.600 -0.749 -2.105
2PT H19 H H 0.000 -6.424 -0.976 -3.150
2PT C18 C CR16 0.000 -7.906 -0.638 -1.619
2PT H18 H H 0.000 -8.747 -0.765 -2.290
2PT C17 C CR66 0.000 -8.128 -0.361 -0.261
2PT N9 N NR16 1.000 -9.414 -0.192 0.193
2PT H9 H H 0.000 -10.193 -0.275 -0.491
2PT C11 C CR66 0.000 -8.680 0.183 2.438
2PT C16 C CR66 0.000 -9.724 0.082 1.501
2PT C15 C CR16 0.000 -11.065 0.196 1.895
2PT H15 H H 0.000 -11.856 0.123 1.159
2PT C14 C CR16 0.000 -11.380 0.405 3.243
2PT H14 H H 0.000 -12.414 0.494 3.551
2PT C13 C CR16 0.000 -10.354 0.497 4.191
2PT H13 H H 0.000 -10.597 0.652 5.235
2PT C12 C CR16 0.000 -9.013 0.390 3.794
2PT H12 H H 0.000 -8.226 0.468 4.534
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
2PT C24 n/a N7 START
2PT H241 C24 . .
2PT H242 C24 . .
2PT H243 C24 . .
2PT N7 C24 C7 .
2PT H7N N7 . .
2PT C7 N7 N6 .
2PT H7 C7 . .
2PT S C7 PT .
2PT PT S N4 .
2PT N5 PT C6 .
2PT HN51 N5 . .
2PT HN52 N5 . .
2PT C6 N5 H61 .
2PT H62 C6 . .
2PT H61 C6 . .
2PT N4 PT C5 .
2PT H41 N4 . .
2PT H42 N4 . .
2PT C5 N4 H51 .
2PT H52 C5 . .
2PT H51 C5 . .
2PT N6 C7 C8 .
2PT C23 N6 H231 .
2PT H233 C23 . .
2PT H232 C23 . .
2PT H231 C23 . .
2PT C8 N6 C9 .
2PT H81 C8 . .
2PT H82 C8 . .
2PT C9 C8 N8 .
2PT H91 C9 . .
2PT H92 C9 . .
2PT N8 C9 C10 .
2PT H8 N8 . .
2PT C10 N8 C11 .
2PT C22 C10 C17 .
2PT C21 C22 C20 .
2PT H21 C21 . .
2PT C20 C21 C19 .
2PT H20 C20 . .
2PT C19 C20 C18 .
2PT H19 C19 . .
2PT C18 C19 H18 .
2PT H18 C18 . .
2PT C17 C22 N9 .
2PT N9 C17 H9 .
2PT H9 N9 . .
2PT C11 C10 C16 .
2PT C16 C11 C15 .
2PT C15 C16 C14 .
2PT H15 C15 . .
2PT C14 C15 C13 .
2PT H14 C14 . .
2PT C13 C14 C12 .
2PT H13 C13 . .
2PT C12 C13 H12 .
2PT H12 C12 . END
2PT N9 C16 . ADD
2PT C11 C12 . ADD
2PT C17 C18 . ADD
2PT C5 C6 . 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
2PT S C7 single 1.765 0.020
2PT PT S single 2.325 0.020
2PT N6 C7 single 1.455 0.020
2PT C8 N6 single 1.455 0.020
2PT C23 N6 single 1.455 0.020
2PT C7 N7 single 1.450 0.020
2PT N7 C24 single 1.450 0.020
2PT H7N N7 single 1.010 0.020
2PT N8 C9 single 1.450 0.020
2PT C10 N8 single 1.350 0.020
2PT H8 N8 single 1.010 0.020
2PT N9 C16 double 1.337 0.020
2PT N9 C17 single 1.337 0.020
2PT H9 N9 single 1.040 0.020
2PT H7 C7 single 1.099 0.020
2PT C9 C8 single 1.524 0.020
2PT H81 C8 single 1.092 0.020
2PT H82 C8 single 1.092 0.020
2PT H91 C9 single 1.092 0.020
2PT H92 C9 single 1.092 0.020
2PT C11 C10 double 1.490 0.020
2PT C22 C10 single 1.490 0.020
2PT C11 C12 single 1.390 0.020
2PT C16 C11 single 1.490 0.020
2PT C12 C13 double 1.390 0.020
2PT H12 C12 single 1.083 0.020
2PT C13 C14 single 1.390 0.020
2PT H13 C13 single 1.083 0.020
2PT C14 C15 double 1.390 0.020
2PT H14 C14 single 1.083 0.020
2PT C15 C16 single 1.390 0.020
2PT H15 C15 single 1.083 0.020
2PT C17 C18 single 1.390 0.020
2PT C17 C22 double 1.490 0.020
2PT C18 C19 double 1.390 0.020
2PT H18 C18 single 1.083 0.020
2PT C19 C20 single 1.390 0.020
2PT H19 C19 single 1.083 0.020
2PT C20 C21 double 1.390 0.020
2PT H20 C20 single 1.083 0.020
2PT C21 C22 single 1.390 0.020
2PT H21 C21 single 1.083 0.020
2PT H231 C23 single 1.059 0.020
2PT H232 C23 single 1.059 0.020
2PT H233 C23 single 1.059 0.020
2PT H241 C24 single 1.059 0.020
2PT H242 C24 single 1.059 0.020
2PT H243 C24 single 1.059 0.020
2PT C5 C6 single 1.524 0.020
2PT C5 N4 single 1.472 0.020
2PT H51 C5 single 1.092 0.020
2PT H52 C5 single 1.092 0.020
2PT C6 N5 single 1.472 0.020
2PT H61 C6 single 1.092 0.020
2PT H62 C6 single 1.092 0.020
2PT N5 PT single 2.035 0.020
2PT HN51 N5 single 1.033 0.020
2PT HN52 N5 single 1.033 0.020
2PT N4 PT single 2.035 0.020
2PT H41 N4 single 1.033 0.020
2PT H42 N4 single 1.033 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
2PT H241 C24 H242 109.470 3.000
2PT H241 C24 H243 109.470 3.000
2PT H242 C24 H243 109.470 3.000
2PT H241 C24 N7 109.470 3.000
2PT H242 C24 N7 109.470 3.000
2PT H243 C24 N7 109.470 3.000
2PT C24 N7 H7N 118.500 3.000
2PT C24 N7 C7 120.000 3.000
2PT H7N N7 C7 118.500 3.000
2PT N7 C7 H7 108.550 3.000
2PT N7 C7 S 109.500 3.000
2PT N7 C7 N6 109.500 3.000
2PT H7 C7 S 109.500 3.000
2PT H7 C7 N6 109.470 3.000
2PT S C7 N6 109.500 3.000
2PT C7 S PT 114.196 3.000
2PT S PT N5 180.000 3.000
2PT S PT N4 90.000 3.000
2PT N5 PT N4 90.000 3.000
2PT PT N5 HN51 109.500 3.000
2PT PT N5 HN52 109.500 3.000
2PT PT N5 C6 109.500 3.000
2PT HN51 N5 HN52 109.500 3.000
2PT HN51 N5 C6 109.500 3.000
2PT HN52 N5 C6 109.500 3.000
2PT N5 C6 H62 109.500 3.000
2PT N5 C6 H61 109.500 3.000
2PT N5 C6 C5 109.500 3.000
2PT H62 C6 H61 107.900 3.000
2PT H62 C6 C5 109.470 3.000
2PT H61 C6 C5 109.470 3.000
2PT PT N4 H41 109.500 3.000
2PT PT N4 H42 109.500 3.000
2PT PT N4 C5 109.500 3.000
2PT H41 N4 H42 109.500 3.000
2PT H41 N4 C5 109.500 3.000
2PT H42 N4 C5 109.500 3.000
2PT N4 C5 H52 109.500 3.000
2PT N4 C5 H51 109.500 3.000
2PT N4 C5 C6 109.500 3.000
2PT H52 C5 H51 107.900 3.000
2PT H52 C5 C6 109.470 3.000
2PT H51 C5 C6 109.470 3.000
2PT C7 N6 C23 120.000 3.000
2PT C7 N6 C8 112.000 3.000
2PT C23 N6 C8 120.000 3.000
2PT N6 C23 H233 109.470 3.000
2PT N6 C23 H232 109.470 3.000
2PT N6 C23 H231 109.470 3.000
2PT H233 C23 H232 109.470 3.000
2PT H233 C23 H231 109.470 3.000
2PT H232 C23 H231 109.470 3.000
2PT N6 C8 H81 109.470 3.000
2PT N6 C8 H82 109.470 3.000
2PT N6 C8 C9 105.000 3.000
2PT H81 C8 H82 107.900 3.000
2PT H81 C8 C9 109.470 3.000
2PT H82 C8 C9 109.470 3.000
2PT C8 C9 H91 109.470 3.000
2PT C8 C9 H92 109.470 3.000
2PT C8 C9 N8 112.000 3.000
2PT H91 C9 H92 107.900 3.000
2PT H91 C9 N8 109.470 3.000
2PT H92 C9 N8 109.470 3.000
2PT C9 N8 H8 118.500 3.000
2PT C9 N8 C10 120.000 3.000
2PT H8 N8 C10 120.000 3.000
2PT N8 C10 C22 120.000 3.000
2PT N8 C10 C11 120.000 3.000
2PT C22 C10 C11 120.000 3.000
2PT C10 C22 C21 120.000 3.000
2PT C10 C22 C17 120.000 3.000
2PT C21 C22 C17 120.000 3.000
2PT C22 C21 H21 120.000 3.000
2PT C22 C21 C20 120.000 3.000
2PT H21 C21 C20 120.000 3.000
2PT C21 C20 H20 120.000 3.000
2PT C21 C20 C19 120.000 3.000
2PT H20 C20 C19 120.000 3.000
2PT C20 C19 H19 120.000 3.000
2PT C20 C19 C18 120.000 3.000
2PT H19 C19 C18 120.000 3.000
2PT C19 C18 H18 120.000 3.000
2PT C19 C18 C17 120.000 3.000
2PT H18 C18 C17 120.000 3.000
2PT C22 C17 N9 120.000 3.000
2PT C22 C17 C18 120.000 3.000
2PT N9 C17 C18 120.000 3.000
2PT C17 N9 H9 120.000 3.000
2PT C17 N9 C16 120.000 3.000
2PT H9 N9 C16 120.000 3.000
2PT C10 C11 C16 120.000 3.000
2PT C10 C11 C12 120.000 3.000
2PT C16 C11 C12 120.000 3.000
2PT C11 C16 C15 120.000 3.000
2PT C11 C16 N9 120.000 3.000
2PT C15 C16 N9 120.000 3.000
2PT C16 C15 H15 120.000 3.000
2PT C16 C15 C14 120.000 3.000
2PT H15 C15 C14 120.000 3.000
2PT C15 C14 H14 120.000 3.000
2PT C15 C14 C13 120.000 3.000
2PT H14 C14 C13 120.000 3.000
2PT C14 C13 H13 120.000 3.000
2PT C14 C13 C12 120.000 3.000
2PT H13 C13 C12 120.000 3.000
2PT C13 C12 H12 120.000 3.000
2PT C13 C12 C11 120.000 3.000
2PT 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
2PT var_1 H243 C24 N7 C7 60.372 20.000 1
2PT var_2 C24 N7 C7 N6 179.299 20.000 3
2PT var_3 N7 C7 S PT -120.664 20.000 1
2PT var_4 C7 S PT N4 0.000 20.000 1
2PT var_5 C6 N5 PT N4 0.000 20.000 1
2PT var_6 PT N5 C6 C5 30.000 20.000 1
2PT var_7 C5 N4 PT N5 0.000 20.000 1
2PT var_8 PT N4 C5 C6 30.000 20.000 1
2PT var_9 N4 C5 C6 N5 -60.000 20.000 3
2PT var_10 N7 C7 N6 C8 179.621 20.000 3
2PT var_11 C7 N6 C23 H231 -62.457 20.000 1
2PT var_12 C7 N6 C8 C9 114.594 20.000 1
2PT var_13 N6 C8 C9 N8 -161.641 20.000 3
2PT var_14 C8 C9 N8 C10 109.167 20.000 3
2PT var_15 C9 N8 C10 C11 152.246 20.000 1
2PT CONST_1 N8 C10 C22 C17 180.000 0.000 0
2PT CONST_2 C10 C22 C21 C20 180.000 0.000 0
2PT CONST_3 C22 C21 C20 C19 0.000 0.000 0
2PT CONST_4 C21 C20 C19 C18 0.000 0.000 0
2PT CONST_5 C20 C19 C18 C17 0.000 0.000 0
2PT CONST_6 C10 C22 C17 N9 0.000 0.000 0
2PT CONST_7 C22 C17 C18 C19 0.000 0.000 0
2PT CONST_8 C22 C17 N9 C16 0.000 0.000 0
2PT CONST_9 C17 N9 C16 C11 0.000 0.000 0
2PT CONST_10 N8 C10 C11 C16 180.000 0.000 0
2PT CONST_11 C10 C11 C12 C13 180.000 0.000 0
2PT CONST_12 C10 C11 C16 C15 180.000 0.000 0
2PT CONST_13 C11 C16 C15 C14 0.000 0.000 0
2PT CONST_14 C16 C15 C14 C13 0.000 0.000 0
2PT CONST_15 C15 C14 C13 C12 0.000 0.000 0
2PT CONST_16 C14 C13 C12 C11 0.000 0.000 0
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
2PT chir_01 C7 S N6 N7 negativ
2PT chir_02 PT S N5 N4 cross1
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
2PT plan-1 N6 0.020
2PT plan-1 C7 0.020
2PT plan-1 C8 0.020
2PT plan-1 C23 0.020
2PT plan-2 N7 0.020
2PT plan-2 C7 0.020
2PT plan-2 C24 0.020
2PT plan-2 H7N 0.020
2PT plan-3 N8 0.020
2PT plan-3 C9 0.020
2PT plan-3 C10 0.020
2PT plan-3 H8 0.020
2PT plan-4 N9 0.020
2PT plan-4 C16 0.020
2PT plan-4 C17 0.020
2PT plan-4 H9 0.020
2PT plan-4 C11 0.020
2PT plan-4 C15 0.020
2PT plan-4 C18 0.020
2PT plan-4 C22 0.020
2PT plan-4 C19 0.020
2PT plan-4 C20 0.020
2PT plan-4 C21 0.020
2PT plan-4 H18 0.020
2PT plan-4 H19 0.020
2PT plan-4 H20 0.020
2PT plan-4 H21 0.020
2PT plan-4 C10 0.020
2PT plan-4 C12 0.020
2PT plan-4 C13 0.020
2PT plan-4 C14 0.020
2PT plan-4 N8 0.020
2PT plan-4 H12 0.020
2PT plan-4 H13 0.020
2PT plan-4 H14 0.020
2PT plan-4 H15 0.020
2PT plan-4 H8 0.020
# ------------------------------------------------------
|
