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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
A71 A71 '(6-AMINOHEXYLAMINE)(TRIAMMINE) PLATI' non-polymer 37 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A71
#
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
A71 N1 N NH2 0.000 0.000 0.000 0.000
A71 HN11 H H 0.000 -0.325 0.218 0.942
A71 HN12 H H 0.000 -0.558 0.327 -0.788
A71 C2 C CH2 0.000 1.267 -0.782 -0.221
A71 H21 H H 0.000 1.429 -0.942 -1.289
A71 H22 H H 0.000 1.206 -1.748 0.286
A71 C3 C CH2 0.000 2.443 0.036 0.364
A71 H31 H H 0.000 2.397 -0.011 1.454
A71 H32 H H 0.000 2.345 1.074 0.041
A71 C4 C CH2 0.000 3.795 -0.530 -0.119
A71 H41 H H 0.000 3.623 -1.541 -0.494
A71 H42 H H 0.000 4.469 -0.570 0.739
A71 C5 C CH2 0.000 4.424 0.331 -1.229
A71 H51 H H 0.000 4.590 1.326 -0.811
A71 H52 H H 0.000 3.696 0.395 -2.040
A71 C6 C CH2 0.000 5.758 -0.229 -1.776
A71 H61 H H 0.000 5.678 -1.315 -1.861
A71 H62 H H 0.000 6.560 0.022 -1.078
A71 C7 C CH2 0.000 6.072 0.375 -3.159
A71 H71 H H 0.000 5.152 0.545 -3.721
A71 H72 H H 0.000 6.728 -0.287 -3.728
A71 N8 N NT2 0.000 6.759 1.674 -2.924
A71 HN81 H H 0.000 6.120 2.283 -2.387
A71 HN82 H H 0.000 6.954 2.106 -3.842
A71 PT PT PT 0.000 8.460 1.449 -1.921
A71 N11 N NT3 0.000 10.214 1.307 -1.002
A71 H113 H H 0.000 10.887 0.845 -1.578
A71 H112 H H 0.000 10.080 0.784 -0.160
A71 H111 H H 0.000 10.543 2.223 -0.775
A71 N10 N NT3 0.000 9.308 0.830 -3.599
A71 H103 H H 0.000 8.859 -0.007 -3.910
A71 H102 H H 0.000 10.277 0.647 -3.434
A71 H101 H H 0.000 9.216 1.538 -4.300
A71 N9 N NT3 0.000 7.611 2.055 -0.268
A71 HN93 H H 0.000 6.641 2.235 -0.438
A71 HN92 H H 0.000 8.055 2.894 0.047
A71 HN91 H H 0.000 7.701 1.347 0.432
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
A71 N1 n/a C2 START
A71 HN11 N1 . .
A71 HN12 N1 . .
A71 C2 N1 C3 .
A71 H21 C2 . .
A71 H22 C2 . .
A71 C3 C2 C4 .
A71 H31 C3 . .
A71 H32 C3 . .
A71 C4 C3 C5 .
A71 H41 C4 . .
A71 H42 C4 . .
A71 C5 C4 C6 .
A71 H51 C5 . .
A71 H52 C5 . .
A71 C6 C5 C7 .
A71 H61 C6 . .
A71 H62 C6 . .
A71 C7 C6 N8 .
A71 H71 C7 . .
A71 H72 C7 . .
A71 N8 C7 PT .
A71 HN81 N8 . .
A71 HN82 N8 . .
A71 PT N8 N9 .
A71 N11 PT H111 .
A71 H113 N11 . .
A71 H112 N11 . .
A71 H111 N11 . .
A71 N10 PT H101 .
A71 H103 N10 . .
A71 H102 N10 . .
A71 H101 N10 . .
A71 N9 PT HN91 .
A71 HN93 N9 . .
A71 HN92 N9 . .
A71 HN91 N9 . END
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
A71 HN11 N1 single 1.010 0.020
A71 HN12 N1 single 1.010 0.020
A71 C2 N1 single 1.450 0.020
A71 H21 C2 single 1.092 0.020
A71 H22 C2 single 1.092 0.020
A71 C3 C2 single 1.524 0.020
A71 H31 C3 single 1.092 0.020
A71 H32 C3 single 1.092 0.020
A71 C4 C3 single 1.524 0.020
A71 H41 C4 single 1.092 0.020
A71 H42 C4 single 1.092 0.020
A71 C5 C4 single 1.524 0.020
A71 H51 C5 single 1.092 0.020
A71 H52 C5 single 1.092 0.020
A71 C6 C5 single 1.524 0.020
A71 H61 C6 single 1.092 0.020
A71 H62 C6 single 1.092 0.020
A71 C7 C6 single 1.524 0.020
A71 H71 C7 single 1.092 0.020
A71 H72 C7 single 1.092 0.020
A71 N8 C7 single 1.472 0.020
A71 HN81 N8 single 1.033 0.020
A71 HN82 N8 single 1.033 0.020
A71 PT N8 single 2.035 0.020
A71 N9 PT single 2.035 0.020
A71 HN91 N9 single 1.033 0.020
A71 HN92 N9 single 1.033 0.020
A71 HN93 N9 single 1.033 0.020
A71 N10 PT single 2.035 0.020
A71 H101 N10 single 1.033 0.020
A71 H102 N10 single 1.033 0.020
A71 H103 N10 single 1.033 0.020
A71 N11 PT single 2.035 0.020
A71 H111 N11 single 1.033 0.020
A71 H112 N11 single 1.033 0.020
A71 H113 N11 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
A71 HN11 N1 HN12 120.000 3.000
A71 HN11 N1 C2 120.000 3.000
A71 HN12 N1 C2 120.000 3.000
A71 N1 C2 H21 109.470 3.000
A71 N1 C2 H22 109.470 3.000
A71 N1 C2 C3 109.470 3.000
A71 H21 C2 H22 107.900 3.000
A71 H21 C2 C3 109.470 3.000
A71 H22 C2 C3 109.470 3.000
A71 C2 C3 H31 109.470 3.000
A71 C2 C3 H32 109.470 3.000
A71 C2 C3 C4 111.000 3.000
A71 H31 C3 H32 107.900 3.000
A71 H31 C3 C4 109.470 3.000
A71 H32 C3 C4 109.470 3.000
A71 C3 C4 H41 109.470 3.000
A71 C3 C4 H42 109.470 3.000
A71 C3 C4 C5 111.000 3.000
A71 H41 C4 H42 107.900 3.000
A71 H41 C4 C5 109.470 3.000
A71 H42 C4 C5 109.470 3.000
A71 C4 C5 H51 109.470 3.000
A71 C4 C5 H52 109.470 3.000
A71 C4 C5 C6 111.000 3.000
A71 H51 C5 H52 107.900 3.000
A71 H51 C5 C6 109.470 3.000
A71 H52 C5 C6 109.470 3.000
A71 C5 C6 H61 109.470 3.000
A71 C5 C6 H62 109.470 3.000
A71 C5 C6 C7 111.000 3.000
A71 H61 C6 H62 107.900 3.000
A71 H61 C6 C7 109.470 3.000
A71 H62 C6 C7 109.470 3.000
A71 C6 C7 H71 109.470 3.000
A71 C6 C7 H72 109.470 3.000
A71 C6 C7 N8 109.500 3.000
A71 H71 C7 H72 107.900 3.000
A71 H71 C7 N8 109.500 3.000
A71 H72 C7 N8 109.500 3.000
A71 C7 N8 HN81 109.500 3.000
A71 C7 N8 HN82 109.500 3.000
A71 C7 N8 PT 109.500 3.000
A71 HN81 N8 HN82 109.500 3.000
A71 HN81 N8 PT 109.500 3.000
A71 HN82 N8 PT 109.500 3.000
A71 N8 PT N11 180.000 3.000
A71 N8 PT N10 90.000 3.000
A71 N8 PT N9 90.000 3.000
A71 N11 PT N10 90.000 3.000
A71 N11 PT N9 90.000 3.000
A71 N10 PT N9 180.000 3.000
A71 PT N11 H113 109.500 3.000
A71 PT N11 H112 109.500 3.000
A71 PT N11 H111 109.500 3.000
A71 H113 N11 H112 109.470 3.000
A71 H113 N11 H111 109.470 3.000
A71 H112 N11 H111 109.470 3.000
A71 PT N10 H103 109.500 3.000
A71 PT N10 H102 109.500 3.000
A71 PT N10 H101 109.500 3.000
A71 H103 N10 H102 109.470 3.000
A71 H103 N10 H101 109.470 3.000
A71 H102 N10 H101 109.470 3.000
A71 PT N9 HN93 109.500 3.000
A71 PT N9 HN92 109.500 3.000
A71 PT N9 HN91 109.500 3.000
A71 HN93 N9 HN92 109.470 3.000
A71 HN93 N9 HN91 109.470 3.000
A71 HN92 N9 HN91 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
A71 var_1 HN12 N1 C2 C3 117.708 20.000 1
A71 var_2 N1 C2 C3 C4 -166.348 20.000 3
A71 var_3 C2 C3 C4 C5 103.333 20.000 3
A71 var_4 C3 C4 C5 C6 -178.009 20.000 3
A71 var_5 C4 C5 C6 C7 160.553 20.000 3
A71 var_6 C5 C6 C7 N8 85.084 20.000 3
A71 var_7 C6 C7 N8 PT 60.683 20.000 1
A71 var_8 C7 N8 PT N10 0.000 20.000 1
A71 var_9 H113 N11 PT N10 0.000 20.000 1
A71 var_10 H103 N10 PT N8 0.000 20.000 1
A71 var_11 HN93 N9 PT N8 0.000 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
A71 chir_01 PT N8 N11 N10 cross2
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
A71 plan-1 N1 0.020
A71 plan-1 C2 0.000
A71 plan-1 HN11 0.000
A71 plan-1 HN12 0.000
# ------------------------------------------------------
|
