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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
DA6 DA6 '6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHY' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DA6
#
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
DA6 OD1 O O 0.000 0.000 0.000 0.000
DA6 CD1 C C 0.000 -0.306 -1.135 0.312
DA6 ND1 N NH1 0.000 0.628 -1.976 0.797
DA6 HND1 H H 0.000 0.374 -2.918 1.058
DA6 CD2 C CH2 0.000 2.014 -1.523 0.947
DA6 HD21 H H 0.000 2.046 -0.670 1.628
DA6 HD22 H H 0.000 2.406 -1.225 -0.027
DA6 CD3 C CH2 0.000 2.864 -2.662 1.513
DA6 HD31 H H 0.000 2.829 -3.515 0.832
DA6 HD32 H H 0.000 2.469 -2.960 2.487
DA6 ND2 N NT 0.000 4.253 -2.209 1.664
DA6 CD8 C CH3 0.000 5.055 -3.399 1.974
DA6 HD83 H H 0.000 4.971 -4.097 1.182
DA6 HD82 H H 0.000 6.069 -3.120 2.093
DA6 HD81 H H 0.000 4.702 -3.839 2.870
DA6 CD7 C CH3 0.000 4.290 -1.353 2.858
DA6 HD73 H H 0.000 3.882 -1.878 3.682
DA6 HD72 H H 0.000 5.293 -1.087 3.070
DA6 HD71 H H 0.000 3.723 -0.476 2.682
DA6 C4 C CR6 0.000 -1.699 -1.589 0.161
DA6 C3 C CR16 0.000 -2.042 -2.912 0.401
DA6 H3 H H 0.000 -1.273 -3.612 0.702
DA6 C2 C CR16 0.000 -3.350 -3.356 0.263
DA6 H2 H H 0.000 -3.571 -4.397 0.461
DA6 C12 C CR66 0.000 -2.754 -0.653 -0.240
DA6 C11 C CR66 0.000 -4.118 -1.171 -0.377
DA6 C1 C CR16 0.000 -4.364 -2.532 -0.112
DA6 H1 H H 0.000 -5.369 -2.925 -0.206
DA6 N10 N NR16 1.000 -2.480 0.619 -0.486
DA6 H10 H H 0.000 -1.501 0.957 -0.388
DA6 C14 C CR66 0.000 -3.430 1.474 -0.856
DA6 C5 C CR16 0.000 -3.126 2.828 -1.109
DA6 H5 H H 0.000 -2.109 3.186 -1.003
DA6 C13 C CR66 0.000 -4.818 1.029 -1.008
DA6 C9 C CR6 0.000 -5.147 -0.306 -0.763
DA6 N9 N NT3 1.000 -6.461 -0.764 -0.900
DA6 HN93 H H 0.000 -6.926 -0.202 -1.621
DA6 HN92 H H 0.000 -6.433 -1.752 -1.176
DA6 HN91 H H 0.000 -6.937 -0.656 0.003
DA6 C8 C CR16 0.000 -5.797 1.965 -1.402
DA6 H8 H H 0.000 -6.829 1.657 -1.521
DA6 C7 C CR16 0.000 -5.437 3.254 -1.631
DA6 H7 H H 0.000 -6.193 3.968 -1.933
DA6 C6 C CR6 0.000 -4.116 3.680 -1.486
DA6 BR BR BR 0.000 -3.691 5.492 -1.822
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
DA6 OD1 n/a CD1 START
DA6 CD1 OD1 C4 .
DA6 ND1 CD1 CD2 .
DA6 HND1 ND1 . .
DA6 CD2 ND1 CD3 .
DA6 HD21 CD2 . .
DA6 HD22 CD2 . .
DA6 CD3 CD2 ND2 .
DA6 HD31 CD3 . .
DA6 HD32 CD3 . .
DA6 ND2 CD3 CD7 .
DA6 CD8 ND2 HD81 .
DA6 HD83 CD8 . .
DA6 HD82 CD8 . .
DA6 HD81 CD8 . .
DA6 CD7 ND2 HD71 .
DA6 HD73 CD7 . .
DA6 HD72 CD7 . .
DA6 HD71 CD7 . .
DA6 C4 CD1 C12 .
DA6 C3 C4 C2 .
DA6 H3 C3 . .
DA6 C2 C3 H2 .
DA6 H2 C2 . .
DA6 C12 C4 N10 .
DA6 C11 C12 C1 .
DA6 C1 C11 H1 .
DA6 H1 C1 . .
DA6 N10 C12 C14 .
DA6 H10 N10 . .
DA6 C14 N10 C13 .
DA6 C5 C14 H5 .
DA6 H5 C5 . .
DA6 C13 C14 C8 .
DA6 C9 C13 N9 .
DA6 N9 C9 HN91 .
DA6 HN93 N9 . .
DA6 HN92 N9 . .
DA6 HN91 N9 . .
DA6 C8 C13 C7 .
DA6 H8 C8 . .
DA6 C7 C8 C6 .
DA6 H7 C7 . .
DA6 C6 C7 BR .
DA6 BR C6 . END
DA6 C1 C2 . ADD
DA6 C5 C6 . ADD
DA6 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
DA6 C1 C2 double 1.390 0.020
DA6 C1 C11 single 1.390 0.020
DA6 H1 C1 single 1.083 0.020
DA6 C2 C3 single 1.390 0.020
DA6 H2 C2 single 1.083 0.020
DA6 C3 C4 double 1.390 0.020
DA6 H3 C3 single 1.083 0.020
DA6 C12 C4 single 1.490 0.020
DA6 C4 CD1 single 1.500 0.020
DA6 C5 C6 double 1.390 0.020
DA6 C5 C14 single 1.390 0.020
DA6 H5 C5 single 1.083 0.020
DA6 C6 C7 single 1.390 0.020
DA6 BR C6 single 1.890 0.020
DA6 C7 C8 double 1.390 0.020
DA6 H7 C7 single 1.083 0.020
DA6 C8 C13 single 1.390 0.020
DA6 H8 C8 single 1.083 0.020
DA6 N9 C9 single 1.488 0.020
DA6 C9 C11 double 1.490 0.020
DA6 C9 C13 single 1.490 0.020
DA6 HN91 N9 single 1.033 0.020
DA6 HN92 N9 single 1.033 0.020
DA6 HN93 N9 single 1.033 0.020
DA6 N10 C12 double 1.337 0.020
DA6 C14 N10 single 1.337 0.020
DA6 H10 N10 single 1.040 0.020
DA6 C11 C12 single 1.490 0.020
DA6 C13 C14 double 1.490 0.020
DA6 CD1 OD1 double 1.220 0.020
DA6 ND1 CD1 single 1.330 0.020
DA6 CD2 ND1 single 1.450 0.020
DA6 HND1 ND1 single 1.010 0.020
DA6 CD3 CD2 single 1.524 0.020
DA6 HD21 CD2 single 1.092 0.020
DA6 HD22 CD2 single 1.092 0.020
DA6 ND2 CD3 single 1.469 0.020
DA6 HD31 CD3 single 1.092 0.020
DA6 HD32 CD3 single 1.092 0.020
DA6 CD7 ND2 single 1.469 0.020
DA6 CD8 ND2 single 1.469 0.020
DA6 HD71 CD7 single 1.059 0.020
DA6 HD72 CD7 single 1.059 0.020
DA6 HD73 CD7 single 1.059 0.020
DA6 HD81 CD8 single 1.059 0.020
DA6 HD82 CD8 single 1.059 0.020
DA6 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
DA6 OD1 CD1 ND1 123.000 3.000
DA6 OD1 CD1 C4 120.500 3.000
DA6 ND1 CD1 C4 120.000 3.000
DA6 CD1 ND1 HND1 120.000 3.000
DA6 CD1 ND1 CD2 121.500 3.000
DA6 HND1 ND1 CD2 118.500 3.000
DA6 ND1 CD2 HD21 109.470 3.000
DA6 ND1 CD2 HD22 109.470 3.000
DA6 ND1 CD2 CD3 112.000 3.000
DA6 HD21 CD2 HD22 107.900 3.000
DA6 HD21 CD2 CD3 109.470 3.000
DA6 HD22 CD2 CD3 109.470 3.000
DA6 CD2 CD3 HD31 109.470 3.000
DA6 CD2 CD3 HD32 109.470 3.000
DA6 CD2 CD3 ND2 109.470 3.000
DA6 HD31 CD3 HD32 107.900 3.000
DA6 HD31 CD3 ND2 109.470 3.000
DA6 HD32 CD3 ND2 109.470 3.000
DA6 CD3 ND2 CD8 109.470 3.000
DA6 CD3 ND2 CD7 109.470 3.000
DA6 CD8 ND2 CD7 109.470 3.000
DA6 ND2 CD8 HD83 109.470 3.000
DA6 ND2 CD8 HD82 109.470 3.000
DA6 ND2 CD8 HD81 109.470 3.000
DA6 HD83 CD8 HD82 109.470 3.000
DA6 HD83 CD8 HD81 109.470 3.000
DA6 HD82 CD8 HD81 109.470 3.000
DA6 ND2 CD7 HD73 109.470 3.000
DA6 ND2 CD7 HD72 109.470 3.000
DA6 ND2 CD7 HD71 109.470 3.000
DA6 HD73 CD7 HD72 109.470 3.000
DA6 HD73 CD7 HD71 109.470 3.000
DA6 HD72 CD7 HD71 109.470 3.000
DA6 CD1 C4 C3 120.000 3.000
DA6 CD1 C4 C12 120.000 3.000
DA6 C3 C4 C12 120.000 3.000
DA6 C4 C3 H3 120.000 3.000
DA6 C4 C3 C2 120.000 3.000
DA6 H3 C3 C2 120.000 3.000
DA6 C3 C2 H2 120.000 3.000
DA6 C3 C2 C1 120.000 3.000
DA6 H2 C2 C1 120.000 3.000
DA6 C4 C12 C11 120.000 3.000
DA6 C4 C12 N10 120.000 3.000
DA6 C11 C12 N10 120.000 3.000
DA6 C12 C11 C1 120.000 3.000
DA6 C12 C11 C9 120.000 3.000
DA6 C1 C11 C9 120.000 3.000
DA6 C11 C1 H1 120.000 3.000
DA6 C11 C1 C2 120.000 3.000
DA6 H1 C1 C2 120.000 3.000
DA6 C12 N10 H10 120.000 3.000
DA6 C12 N10 C14 120.000 3.000
DA6 H10 N10 C14 120.000 3.000
DA6 N10 C14 C5 120.000 3.000
DA6 N10 C14 C13 120.000 3.000
DA6 C5 C14 C13 120.000 3.000
DA6 C14 C5 H5 120.000 3.000
DA6 C14 C5 C6 120.000 3.000
DA6 H5 C5 C6 120.000 3.000
DA6 C14 C13 C9 120.000 3.000
DA6 C14 C13 C8 120.000 3.000
DA6 C9 C13 C8 120.000 3.000
DA6 C13 C9 N9 120.000 3.000
DA6 C13 C9 C11 120.000 3.000
DA6 N9 C9 C11 120.000 3.000
DA6 C9 N9 HN93 109.500 3.000
DA6 C9 N9 HN92 109.500 3.000
DA6 C9 N9 HN91 109.500 3.000
DA6 HN93 N9 HN92 109.470 3.000
DA6 HN93 N9 HN91 109.470 3.000
DA6 HN92 N9 HN91 109.470 3.000
DA6 C13 C8 H8 120.000 3.000
DA6 C13 C8 C7 120.000 3.000
DA6 H8 C8 C7 120.000 3.000
DA6 C8 C7 H7 120.000 3.000
DA6 C8 C7 C6 120.000 3.000
DA6 H7 C7 C6 120.000 3.000
DA6 C7 C6 BR 120.000 3.000
DA6 C7 C6 C5 120.000 3.000
DA6 BR C6 C5 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
DA6 CONST_1 OD1 CD1 ND1 CD2 0.000 0.000 0
DA6 var_1 CD1 ND1 CD2 CD3 -179.989 20.000 3
DA6 var_2 ND1 CD2 CD3 ND2 -179.992 20.000 3
DA6 var_3 CD2 CD3 ND2 CD7 76.253 20.000 1
DA6 var_4 CD3 ND2 CD8 HD81 -59.947 20.000 1
DA6 var_5 CD3 ND2 CD7 HD71 -66.216 20.000 1
DA6 var_6 OD1 CD1 C4 C12 -5.977 20.000 1
DA6 CONST_2 CD1 C4 C3 C2 180.000 0.000 0
DA6 CONST_3 C4 C3 C2 C1 0.000 0.000 0
DA6 CONST_4 CD1 C4 C12 N10 0.000 0.000 0
DA6 CONST_5 C4 C12 C11 C1 0.000 0.000 0
DA6 CONST_6 C12 C11 C1 C2 0.000 0.000 0
DA6 CONST_7 C11 C1 C2 C3 0.000 0.000 0
DA6 CONST_8 C4 C12 N10 C14 180.000 0.000 0
DA6 CONST_9 C12 N10 C14 C13 0.000 0.000 0
DA6 CONST_10 N10 C14 C5 C6 180.000 0.000 0
DA6 CONST_11 C14 C5 C6 C7 0.000 0.000 0
DA6 CONST_12 N10 C14 C13 C8 180.000 0.000 0
DA6 CONST_13 C14 C13 C9 N9 180.000 0.000 0
DA6 CONST_14 C13 C9 C11 C12 0.000 0.000 0
DA6 var_7 C13 C9 N9 HN91 -89.973 20.000 1
DA6 CONST_15 C14 C13 C8 C7 0.000 0.000 0
DA6 CONST_16 C13 C8 C7 C6 0.000 0.000 0
DA6 CONST_17 C8 C7 C6 BR 180.000 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
DA6 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
DA6 plan-1 C1 0.020
DA6 plan-1 C2 0.020
DA6 plan-1 C11 0.020
DA6 plan-1 H1 0.020
DA6 plan-1 C3 0.020
DA6 plan-1 C4 0.020
DA6 plan-1 H2 0.020
DA6 plan-1 H3 0.020
DA6 plan-1 C12 0.020
DA6 plan-1 CD1 0.020
DA6 plan-1 C9 0.020
DA6 plan-1 N9 0.020
DA6 plan-1 C13 0.020
DA6 plan-1 N10 0.020
DA6 plan-1 C14 0.020
DA6 plan-1 H10 0.020
DA6 plan-1 C8 0.020
DA6 plan-1 C5 0.020
DA6 plan-1 C6 0.020
DA6 plan-1 C7 0.020
DA6 plan-1 H5 0.020
DA6 plan-1 BR 0.020
DA6 plan-1 H7 0.020
DA6 plan-1 H8 0.020
DA6 plan-2 CD1 0.020
DA6 plan-2 C4 0.020
DA6 plan-2 OD1 0.020
DA6 plan-2 ND1 0.020
DA6 plan-2 HND1 0.020
DA6 plan-3 ND1 0.020
DA6 plan-3 CD1 0.020
DA6 plan-3 CD2 0.020
DA6 plan-3 HND1 0.020
# ------------------------------------------------------
|
