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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
MD2 MD2 'N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-' non-polymer 34 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MD2
#
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
MD2 C14 C C2 0.000 0.000 0.000 0.000
MD2 H141 H H 0.000 0.174 0.532 0.933
MD2 H142 H H 0.000 0.798 -0.634 -0.382
MD2 C13 C CSP 0.000 -1.132 0.118 -0.642
MD2 C12 C C1 0.000 -2.265 0.236 -1.282
MD2 HC12 H H 0.000 -2.303 0.778 -2.212
MD2 C11 C CH2 0.000 -3.517 -0.385 -0.721
MD2 H111 H H 0.000 -3.282 -0.889 0.219
MD2 H112 H H 0.000 -3.912 -1.112 -1.434
MD2 N10 N NH1 0.000 -4.519 0.662 -0.480
MD2 HN10 H H 0.000 -4.411 1.651 -0.655
MD2 C9 C CH2 0.000 -5.707 -0.007 0.064
MD2 HC91 H H 0.000 -5.443 -0.516 0.994
MD2 HC92 H H 0.000 -6.074 -0.740 -0.658
MD2 C8 C CH2 0.000 -6.797 1.030 0.340
MD2 HC81 H H 0.000 -7.058 1.538 -0.591
MD2 HC82 H H 0.000 -6.427 1.762 1.061
MD2 C7 C CH2 0.000 -8.033 0.332 0.906
MD2 HC71 H H 0.000 -7.770 -0.176 1.836
MD2 HC72 H H 0.000 -8.400 -0.400 0.184
MD2 C6 C CH2 0.000 -9.123 1.370 1.182
MD2 HC61 H H 0.000 -9.383 1.878 0.251
MD2 HC62 H H 0.000 -8.753 2.101 1.903
MD2 N5 N NH1 0.000 -10.311 0.702 1.725
MD2 HN5 H H 0.000 -10.419 -0.287 1.900
MD2 C4 C CH2 0.000 -11.314 1.747 1.966
MD2 HC41 H H 0.000 -11.546 2.251 1.026
MD2 HC42 H H 0.000 -10.915 2.474 2.678
MD2 C3 C C1 0.000 -12.566 1.126 2.528
MD2 HC3 H H 0.000 -13.098 0.382 1.960
MD2 C2 C CSP 0.000 -13.006 1.490 3.704
MD2 C1 C C2 0.000 -13.445 1.853 4.879
MD2 HC1A H H 0.000 -13.630 2.900 5.110
MD2 HC11 H H 0.000 -13.637 1.117 5.657
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
MD2 C14 n/a C13 START
MD2 H141 C14 . .
MD2 H142 C14 . .
MD2 C13 C14 C12 .
MD2 C12 C13 C11 .
MD2 HC12 C12 . .
MD2 C11 C12 N10 .
MD2 H111 C11 . .
MD2 H112 C11 . .
MD2 N10 C11 C9 .
MD2 HN10 N10 . .
MD2 C9 N10 C8 .
MD2 HC91 C9 . .
MD2 HC92 C9 . .
MD2 C8 C9 C7 .
MD2 HC81 C8 . .
MD2 HC82 C8 . .
MD2 C7 C8 C6 .
MD2 HC71 C7 . .
MD2 HC72 C7 . .
MD2 C6 C7 N5 .
MD2 HC61 C6 . .
MD2 HC62 C6 . .
MD2 N5 C6 C4 .
MD2 HN5 N5 . .
MD2 C4 N5 C3 .
MD2 HC41 C4 . .
MD2 HC42 C4 . .
MD2 C3 C4 C2 .
MD2 HC3 C3 . .
MD2 C2 C3 C1 .
MD2 C1 C2 HC11 .
MD2 HC1A C1 . .
MD2 HC11 C1 . 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
MD2 C1 C2 double 1.255 0.020
MD2 HC11 C1 single 1.077 0.020
MD2 HC1A C1 single 1.077 0.020
MD2 C6 C7 single 1.524 0.020
MD2 N5 C6 single 1.450 0.020
MD2 HC61 C6 single 1.092 0.020
MD2 HC62 C6 single 1.092 0.020
MD2 C7 C8 single 1.524 0.020
MD2 HC71 C7 single 1.092 0.020
MD2 HC72 C7 single 1.092 0.020
MD2 C11 C12 single 1.510 0.020
MD2 N10 C11 single 1.450 0.020
MD2 H111 C11 single 1.092 0.020
MD2 H112 C11 single 1.092 0.020
MD2 C12 C13 double 1.255 0.020
MD2 HC12 C12 single 1.077 0.020
MD2 C2 C3 double 1.255 0.020
MD2 C3 C4 single 1.510 0.020
MD2 HC3 C3 single 1.077 0.020
MD2 C4 N5 single 1.450 0.020
MD2 HC41 C4 single 1.092 0.020
MD2 HC42 C4 single 1.092 0.020
MD2 HN5 N5 single 1.010 0.020
MD2 C8 C9 single 1.524 0.020
MD2 HC81 C8 single 1.092 0.020
MD2 HC82 C8 single 1.092 0.020
MD2 C9 N10 single 1.450 0.020
MD2 HC91 C9 single 1.092 0.020
MD2 HC92 C9 single 1.092 0.020
MD2 HN10 N10 single 1.010 0.020
MD2 C13 C14 double 1.255 0.020
MD2 H141 C14 single 1.077 0.020
MD2 H142 C14 single 1.077 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
MD2 H141 C14 H142 120.000 3.000
MD2 H141 C14 C13 120.000 3.000
MD2 H142 C14 C13 120.000 3.000
MD2 C14 C13 C12 180.000 3.000
MD2 C13 C12 HC12 120.000 3.000
MD2 C13 C12 C11 120.000 3.000
MD2 HC12 C12 C11 120.000 3.000
MD2 C12 C11 H111 109.470 3.000
MD2 C12 C11 H112 109.470 3.000
MD2 C12 C11 N10 111.600 3.000
MD2 H111 C11 H112 107.900 3.000
MD2 H111 C11 N10 109.470 3.000
MD2 H112 C11 N10 109.470 3.000
MD2 C11 N10 HN10 118.500 3.000
MD2 C11 N10 C9 120.000 3.000
MD2 HN10 N10 C9 118.500 3.000
MD2 N10 C9 HC91 109.470 3.000
MD2 N10 C9 HC92 109.470 3.000
MD2 N10 C9 C8 112.000 3.000
MD2 HC91 C9 HC92 107.900 3.000
MD2 HC91 C9 C8 109.470 3.000
MD2 HC92 C9 C8 109.470 3.000
MD2 C9 C8 HC81 109.470 3.000
MD2 C9 C8 HC82 109.470 3.000
MD2 C9 C8 C7 111.000 3.000
MD2 HC81 C8 HC82 107.900 3.000
MD2 HC81 C8 C7 109.470 3.000
MD2 HC82 C8 C7 109.470 3.000
MD2 C8 C7 HC71 109.470 3.000
MD2 C8 C7 HC72 109.470 3.000
MD2 C8 C7 C6 111.000 3.000
MD2 HC71 C7 HC72 107.900 3.000
MD2 HC71 C7 C6 109.470 3.000
MD2 HC72 C7 C6 109.470 3.000
MD2 C7 C6 HC61 109.470 3.000
MD2 C7 C6 HC62 109.470 3.000
MD2 C7 C6 N5 112.000 3.000
MD2 HC61 C6 HC62 107.900 3.000
MD2 HC61 C6 N5 109.470 3.000
MD2 HC62 C6 N5 109.470 3.000
MD2 C6 N5 HN5 118.500 3.000
MD2 C6 N5 C4 120.000 3.000
MD2 HN5 N5 C4 118.500 3.000
MD2 N5 C4 HC41 109.470 3.000
MD2 N5 C4 HC42 109.470 3.000
MD2 N5 C4 C3 111.600 3.000
MD2 HC41 C4 HC42 107.900 3.000
MD2 HC41 C4 C3 109.470 3.000
MD2 HC42 C4 C3 109.470 3.000
MD2 C4 C3 HC3 120.000 3.000
MD2 C4 C3 C2 120.000 3.000
MD2 HC3 C3 C2 120.000 3.000
MD2 C3 C2 C1 180.000 3.000
MD2 C2 C1 HC1A 120.000 3.000
MD2 C2 C1 HC11 120.000 3.000
MD2 HC1A C1 HC11 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
MD2 var_1 H142 C14 C13 C12 132.069 20.000 1
MD2 var_2 C14 C13 C12 C11 -32.473 20.000 1
MD2 var_3 C13 C12 C11 N10 119.997 20.000 1
MD2 var_4 C12 C11 N10 C9 -179.954 20.000 3
MD2 var_5 C11 N10 C9 C8 -179.988 20.000 3
MD2 var_6 N10 C9 C8 C7 179.975 20.000 3
MD2 var_7 C9 C8 C7 C6 180.000 20.000 3
MD2 var_8 C8 C7 C6 N5 179.984 20.000 3
MD2 var_9 C7 C6 N5 C4 179.990 20.000 3
MD2 var_10 C6 N5 C4 C3 179.994 20.000 3
MD2 var_11 N5 C4 C3 C2 120.020 20.000 1
MD2 var_12 C4 C3 C2 C1 -93.631 20.000 1
MD2 var_13 C3 C2 C1 HC11 89.758 20.000 1
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
MD2 plan-1 C1 0.020
MD2 plan-1 C2 0.020
MD2 plan-1 HC11 0.020
MD2 plan-1 HC1A 0.020
MD2 plan-2 C12 0.020
MD2 plan-2 C11 0.020
MD2 plan-2 C13 0.020
MD2 plan-2 HC12 0.020
MD2 plan-3 C3 0.020
MD2 plan-3 C2 0.020
MD2 plan-3 C4 0.020
MD2 plan-3 HC3 0.020
MD2 plan-4 N5 0.020
MD2 plan-4 C6 0.020
MD2 plan-4 C4 0.020
MD2 plan-4 HN5 0.020
MD2 plan-5 N10 0.020
MD2 plan-5 C11 0.020
MD2 plan-5 C9 0.020
MD2 plan-5 HN10 0.020
MD2 plan-6 C14 0.020
MD2 plan-6 C13 0.020
MD2 plan-6 H141 0.020
MD2 plan-6 H142 0.020
# ------------------------------------------------------
|
