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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
DAX DAX '5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAX
#
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
DAX BR BR BR 0.000 0.000 0.000 0.000
DAX C5 C CR6 0.000 -1.141 -1.505 0.101
DAX C14 C CR66 0.000 -2.539 -1.333 0.089
DAX C13 C CR66 0.000 -3.371 -2.480 0.165
DAX C9 C CR6 0.000 -4.772 -2.322 0.156
DAX N9 N NH2 0.000 -5.612 -3.410 0.228
DAX H92 H H 0.000 -5.232 -4.348 0.290
DAX H91 H H 0.000 -6.618 -3.283 0.220
DAX C8 C CR16 0.000 -2.789 -3.757 0.251
DAX H8 H H 0.000 -3.416 -4.638 0.309
DAX C7 C CR16 0.000 -1.434 -3.880 0.259
DAX H7 H H 0.000 -0.987 -4.864 0.326
DAX C6 C CR16 0.000 -0.613 -2.756 0.183
DAX H6 H H 0.000 0.463 -2.881 0.191
DAX N10 N NR16 1.000 -3.069 -0.112 0.008
DAX H10 H H 0.000 -2.435 0.712 -0.042
DAX C12 C CR66 0.000 -4.381 0.083 -0.011
DAX C11 C CR66 0.000 -5.284 -1.011 0.069
DAX C1 C CR16 0.000 -6.667 -0.774 0.054
DAX H1 H H 0.000 -7.354 -1.609 0.111
DAX C4 C CR6 0.000 -4.934 1.437 -0.094
DAX C3 C CR16 0.000 -6.314 1.596 -0.104
DAX H3 H H 0.000 -6.738 2.591 -0.169
DAX C2 C CR16 0.000 -7.154 0.495 -0.030
DAX H2 H H 0.000 -8.226 0.649 -0.041
DAX CD1 C C 0.000 -4.044 2.608 -0.172
DAX OD1 O O 0.000 -2.841 2.466 -0.058
DAX ND1 N NH1 0.000 -4.561 3.836 -0.372
DAX HD1 H H 0.000 -5.560 3.953 -0.468
DAX CD2 C CH2 0.000 -3.676 5.000 -0.450
DAX HD21 H H 0.000 -2.977 4.870 -1.279
DAX HD22 H H 0.000 -3.118 5.096 0.484
DAX CD3 C CH2 0.000 -4.510 6.261 -0.678
DAX HD31 H H 0.000 -5.210 6.389 0.151
DAX HD32 H H 0.000 -5.068 6.164 -1.611
DAX ND2 N NT1 1.000 -3.623 7.430 -0.756
DAX HD2 H H 0.000 -2.909 7.271 -1.485
DAX CD8 C CH3 0.000 -2.961 7.629 0.540
DAX HD83 H H 0.000 -2.321 8.470 0.483
DAX HD82 H H 0.000 -3.693 7.793 1.288
DAX HD81 H H 0.000 -2.394 6.769 0.783
DAX CD7 C CH3 0.000 -4.410 8.623 -1.094
DAX HD73 H H 0.000 -4.886 8.478 -2.028
DAX HD72 H H 0.000 -5.142 8.785 -0.346
DAX HD71 H H 0.000 -3.770 9.464 -1.150
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
DAX BR n/a C5 START
DAX C5 BR C14 .
DAX C14 C5 N10 .
DAX C13 C14 C8 .
DAX C9 C13 N9 .
DAX N9 C9 H91 .
DAX H92 N9 . .
DAX H91 N9 . .
DAX C8 C13 C7 .
DAX H8 C8 . .
DAX C7 C8 C6 .
DAX H7 C7 . .
DAX C6 C7 H6 .
DAX H6 C6 . .
DAX N10 C14 C12 .
DAX H10 N10 . .
DAX C12 N10 C4 .
DAX C11 C12 C1 .
DAX C1 C11 H1 .
DAX H1 C1 . .
DAX C4 C12 CD1 .
DAX C3 C4 C2 .
DAX H3 C3 . .
DAX C2 C3 H2 .
DAX H2 C2 . .
DAX CD1 C4 ND1 .
DAX OD1 CD1 . .
DAX ND1 CD1 CD2 .
DAX HD1 ND1 . .
DAX CD2 ND1 CD3 .
DAX HD21 CD2 . .
DAX HD22 CD2 . .
DAX CD3 CD2 ND2 .
DAX HD31 CD3 . .
DAX HD32 CD3 . .
DAX ND2 CD3 CD7 .
DAX HD2 ND2 . .
DAX CD8 ND2 HD81 .
DAX HD83 CD8 . .
DAX HD82 CD8 . .
DAX HD81 CD8 . .
DAX CD7 ND2 HD71 .
DAX HD73 CD7 . .
DAX HD72 CD7 . .
DAX HD71 CD7 . END
DAX C1 C2 . ADD
DAX C5 C6 . ADD
DAX C9 C11 . 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
DAX C1 C2 double 1.390 0.020
DAX C1 C11 single 1.390 0.020
DAX H1 C1 single 1.083 0.020
DAX C2 C3 single 1.390 0.020
DAX H2 C2 single 1.083 0.020
DAX C3 C4 double 1.390 0.020
DAX H3 C3 single 1.083 0.020
DAX C4 C12 single 1.490 0.020
DAX CD1 C4 single 1.500 0.020
DAX C5 C6 double 1.390 0.020
DAX C14 C5 single 1.490 0.020
DAX C5 BR single 1.890 0.020
DAX C6 C7 single 1.390 0.020
DAX H6 C6 single 1.083 0.020
DAX C7 C8 double 1.390 0.020
DAX H7 C7 single 1.083 0.020
DAX C8 C13 single 1.390 0.020
DAX H8 C8 single 1.083 0.020
DAX N9 C9 single 1.355 0.020
DAX C9 C11 single 1.490 0.020
DAX C9 C13 double 1.490 0.020
DAX H91 N9 single 1.010 0.020
DAX H92 N9 single 1.010 0.020
DAX C12 N10 single 1.337 0.020
DAX N10 C14 double 1.337 0.020
DAX H10 N10 single 1.040 0.020
DAX C11 C12 double 1.490 0.020
DAX C13 C14 single 1.490 0.020
DAX OD1 CD1 double 1.220 0.020
DAX ND1 CD1 single 1.330 0.020
DAX CD2 ND1 single 1.450 0.020
DAX HD1 ND1 single 1.010 0.020
DAX CD3 CD2 single 1.524 0.020
DAX HD21 CD2 single 1.092 0.020
DAX HD22 CD2 single 1.092 0.020
DAX ND2 CD3 single 1.472 0.020
DAX HD31 CD3 single 1.092 0.020
DAX HD32 CD3 single 1.092 0.020
DAX CD7 ND2 single 1.472 0.020
DAX CD8 ND2 single 1.472 0.020
DAX HD2 ND2 single 1.033 0.020
DAX HD71 CD7 single 1.059 0.020
DAX HD72 CD7 single 1.059 0.020
DAX HD73 CD7 single 1.059 0.020
DAX HD81 CD8 single 1.059 0.020
DAX HD82 CD8 single 1.059 0.020
DAX HD83 CD8 single 1.059 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
DAX BR C5 C14 120.000 3.000
DAX BR C5 C6 120.000 3.000
DAX C14 C5 C6 120.000 3.000
DAX C5 C14 C13 120.000 3.000
DAX C5 C14 N10 120.000 3.000
DAX C13 C14 N10 120.000 3.000
DAX C14 C13 C9 120.000 3.000
DAX C14 C13 C8 120.000 3.000
DAX C9 C13 C8 120.000 3.000
DAX C13 C9 N9 120.000 3.000
DAX C13 C9 C11 120.000 3.000
DAX N9 C9 C11 120.000 3.000
DAX C9 N9 H92 120.000 3.000
DAX C9 N9 H91 120.000 3.000
DAX H92 N9 H91 120.000 3.000
DAX C13 C8 H8 120.000 3.000
DAX C13 C8 C7 120.000 3.000
DAX H8 C8 C7 120.000 3.000
DAX C8 C7 H7 120.000 3.000
DAX C8 C7 C6 120.000 3.000
DAX H7 C7 C6 120.000 3.000
DAX C7 C6 H6 120.000 3.000
DAX C7 C6 C5 120.000 3.000
DAX H6 C6 C5 120.000 3.000
DAX C14 N10 H10 120.000 3.000
DAX C14 N10 C12 120.000 3.000
DAX H10 N10 C12 120.000 3.000
DAX N10 C12 C11 120.000 3.000
DAX N10 C12 C4 120.000 3.000
DAX C11 C12 C4 120.000 3.000
DAX C12 C11 C1 120.000 3.000
DAX C12 C11 C9 120.000 3.000
DAX C1 C11 C9 120.000 3.000
DAX C11 C1 H1 120.000 3.000
DAX C11 C1 C2 120.000 3.000
DAX H1 C1 C2 120.000 3.000
DAX C12 C4 C3 120.000 3.000
DAX C12 C4 CD1 120.000 3.000
DAX C3 C4 CD1 120.000 3.000
DAX C4 C3 H3 120.000 3.000
DAX C4 C3 C2 120.000 3.000
DAX H3 C3 C2 120.000 3.000
DAX C3 C2 H2 120.000 3.000
DAX C3 C2 C1 120.000 3.000
DAX H2 C2 C1 120.000 3.000
DAX C4 CD1 OD1 120.500 3.000
DAX C4 CD1 ND1 120.000 3.000
DAX OD1 CD1 ND1 123.000 3.000
DAX CD1 ND1 HD1 120.000 3.000
DAX CD1 ND1 CD2 121.500 3.000
DAX HD1 ND1 CD2 118.500 3.000
DAX ND1 CD2 HD21 109.470 3.000
DAX ND1 CD2 HD22 109.470 3.000
DAX ND1 CD2 CD3 112.000 3.000
DAX HD21 CD2 HD22 107.900 3.000
DAX HD21 CD2 CD3 109.470 3.000
DAX HD22 CD2 CD3 109.470 3.000
DAX CD2 CD3 HD31 109.470 3.000
DAX CD2 CD3 HD32 109.470 3.000
DAX CD2 CD3 ND2 109.500 3.000
DAX HD31 CD3 HD32 107.900 3.000
DAX HD31 CD3 ND2 109.500 3.000
DAX HD32 CD3 ND2 109.500 3.000
DAX CD3 ND2 HD2 109.500 3.000
DAX CD3 ND2 CD8 109.500 3.000
DAX CD3 ND2 CD7 109.500 3.000
DAX HD2 ND2 CD8 109.500 3.000
DAX HD2 ND2 CD7 109.500 3.000
DAX CD8 ND2 CD7 109.500 3.000
DAX ND2 CD8 HD83 109.500 3.000
DAX ND2 CD8 HD82 109.500 3.000
DAX ND2 CD8 HD81 109.500 3.000
DAX HD83 CD8 HD82 109.470 3.000
DAX HD83 CD8 HD81 109.470 3.000
DAX HD82 CD8 HD81 109.470 3.000
DAX ND2 CD7 HD73 109.500 3.000
DAX ND2 CD7 HD72 109.500 3.000
DAX ND2 CD7 HD71 109.500 3.000
DAX HD73 CD7 HD72 109.470 3.000
DAX HD73 CD7 HD71 109.470 3.000
DAX HD72 CD7 HD71 109.470 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
DAX CONST_1 BR C5 C6 C7 180.000 0.000 0
DAX CONST_2 BR C5 C14 N10 0.000 0.000 0
DAX CONST_3 C5 C14 C13 C8 0.000 0.000 0
DAX CONST_4 C14 C13 C9 N9 180.000 0.000 0
DAX CONST_5 C13 C9 C11 C12 0.000 0.000 0
DAX CONST_6 C13 C9 N9 H91 -179.996 0.000 0
DAX CONST_7 C14 C13 C8 C7 0.000 0.000 0
DAX CONST_8 C13 C8 C7 C6 0.000 0.000 0
DAX CONST_9 C8 C7 C6 C5 0.000 0.000 0
DAX CONST_10 C5 C14 N10 C12 180.000 0.000 0
DAX CONST_11 C14 N10 C12 C4 180.000 0.000 0
DAX CONST_12 N10 C12 C11 C1 180.000 0.000 0
DAX CONST_13 C12 C11 C1 C2 0.000 0.000 0
DAX CONST_14 C11 C1 C2 C3 0.000 0.000 0
DAX CONST_15 N10 C12 C4 CD1 0.000 0.000 0
DAX CONST_16 C12 C4 C3 C2 0.000 0.000 0
DAX CONST_17 C4 C3 C2 C1 0.000 0.000 0
DAX var_1 C12 C4 CD1 ND1 173.904 20.000 1
DAX CONST_18 C4 CD1 ND1 CD2 180.000 0.000 0
DAX var_2 CD1 ND1 CD2 CD3 -179.940 20.000 3
DAX var_3 ND1 CD2 CD3 ND2 179.998 20.000 3
DAX var_4 CD2 CD3 ND2 CD7 174.981 20.000 1
DAX var_5 CD3 ND2 CD8 HD81 59.914 20.000 1
DAX var_6 CD3 ND2 CD7 HD71 -179.994 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
DAX chir_01 ND2 CD3 CD7 CD8 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
DAX plan-1 C1 0.020
DAX plan-1 C2 0.020
DAX plan-1 C11 0.020
DAX plan-1 H1 0.020
DAX plan-1 C3 0.020
DAX plan-1 C4 0.020
DAX plan-1 H2 0.020
DAX plan-1 H3 0.020
DAX plan-1 C12 0.020
DAX plan-1 CD1 0.020
DAX plan-1 C9 0.020
DAX plan-1 N9 0.020
DAX plan-1 C13 0.020
DAX plan-1 N10 0.020
DAX plan-1 C14 0.020
DAX plan-1 H10 0.020
DAX plan-1 C8 0.020
DAX plan-1 C5 0.020
DAX plan-1 C6 0.020
DAX plan-1 C7 0.020
DAX plan-1 BR 0.020
DAX plan-1 H6 0.020
DAX plan-1 H7 0.020
DAX plan-1 H8 0.020
DAX plan-1 H92 0.020
DAX plan-1 H91 0.020
DAX plan-2 N9 0.020
DAX plan-2 C9 0.020
DAX plan-2 H91 0.020
DAX plan-2 H92 0.020
DAX plan-3 CD1 0.020
DAX plan-3 C4 0.020
DAX plan-3 OD1 0.020
DAX plan-3 ND1 0.020
DAX plan-3 HD1 0.020
DAX plan-4 ND1 0.020
DAX plan-4 CD1 0.020
DAX plan-4 CD2 0.020
DAX plan-4 HD1 0.020
# ------------------------------------------------------
|
