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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
MNQ MNQ 'M-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 34 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNQ
#
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
MNQ O3B O O 0.000 43.980 53.888 18.053
MNQ N3 N N 1.000 43.057 54.543 18.751
MNQ O3A O O -1.000 41.841 54.354 18.477
MNQ C3 C CR6 0.000 43.414 55.383 19.853
MNQ C4 C CR16 0.000 44.731 55.770 20.280
MNQ H4 H H 0.000 45.607 55.455 19.726
MNQ C5 C CR16 0.000 44.853 56.530 21.379
MNQ H5 H H 0.000 45.833 56.679 21.816
MNQ C6 C CR16 0.000 43.684 57.164 22.001
MNQ H6 H H 0.000 43.788 57.924 22.765
MNQ C2 C CR16 0.000 42.312 55.909 20.457
MNQ H2 H H 0.000 41.333 55.671 20.060
MNQ C1 C CR6 0.000 42.402 56.727 21.547
MNQ NA3 N NH1 0.000 41.155 57.221 22.001
MNQ HNA1 H H 0.000 40.985 57.913 22.717
MNQ CA2 C CH2 0.000 40.138 56.478 21.170
MNQ HA21 H H 0.000 40.324 55.417 21.348
MNQ HA22 H H 0.000 40.369 56.717 20.130
MNQ CA1 C CH2 0.000 38.692 56.790 21.449
MNQ HA11 H H 0.000 38.593 57.775 21.909
MNQ HA12 H H 0.000 38.256 56.037 22.109
MNQ OE2 O O2 0.000 38.014 56.778 20.201
MNQ PA P P 0.000 36.668 57.540 20.019
MNQ OA1 O OP -0.500 36.267 57.290 18.613
MNQ OA2 O OP -0.500 36.711 58.978 20.381
MNQ OA3 O O2 0.000 35.683 56.785 20.991
MNQ PB P P 0.000 34.075 56.799 21.034
MNQ OB1 O OP -0.500 33.561 55.416 20.885
MNQ OB2 O OP -0.500 33.628 57.774 20.010
MNQ OB3 O O2 0.000 33.744 57.405 22.488
MNQ BE BE BE -1.000 32.582 58.344 23.079
MNQ F1 F F 0.000 31.343 57.502 23.326
MNQ F2 F F 0.000 32.265 59.375 21.971
MNQ F3 F F 0.000 33.200 59.052 24.339
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
MNQ O3B n/a N3 START
MNQ N3 O3B C3 .
MNQ O3A N3 . .
MNQ C3 N3 C2 .
MNQ C4 C3 C5 .
MNQ H4 C4 . .
MNQ C5 C4 C6 .
MNQ H5 C5 . .
MNQ C6 C5 H6 .
MNQ H6 C6 . .
MNQ C2 C3 C1 .
MNQ H2 C2 . .
MNQ C1 C2 NA3 .
MNQ NA3 C1 CA2 .
MNQ HNA1 NA3 . .
MNQ CA2 NA3 CA1 .
MNQ HA21 CA2 . .
MNQ HA22 CA2 . .
MNQ CA1 CA2 OE2 .
MNQ HA11 CA1 . .
MNQ HA12 CA1 . .
MNQ OE2 CA1 PA .
MNQ PA OE2 OA3 .
MNQ OA1 PA . .
MNQ OA2 PA . .
MNQ OA3 PA PB .
MNQ PB OA3 OB3 .
MNQ OB1 PB . .
MNQ OB2 PB . .
MNQ OB3 PB BE .
MNQ BE OB3 F3 .
MNQ F1 BE . .
MNQ F2 BE . .
MNQ F3 BE . END
MNQ C1 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
MNQ F1 BE single 1.765 0.020
MNQ F2 BE single 1.765 0.020
MNQ F3 BE single 1.765 0.020
MNQ BE OB3 single 1.750 0.020
MNQ OB1 PB deloc 1.510 0.020
MNQ OB2 PB deloc 1.510 0.020
MNQ OB3 PB single 1.610 0.020
MNQ PB OA3 single 1.610 0.020
MNQ OA3 PA single 1.610 0.020
MNQ OA1 PA deloc 1.510 0.020
MNQ OA2 PA deloc 1.510 0.020
MNQ PA OE2 single 1.610 0.020
MNQ OE2 CA1 single 1.426 0.020
MNQ CA2 NA3 single 1.450 0.020
MNQ NA3 C1 single 1.350 0.020
MNQ HNA1 NA3 single 1.010 0.020
MNQ CA1 CA2 single 1.524 0.020
MNQ HA21 CA2 single 1.092 0.020
MNQ HA22 CA2 single 1.092 0.020
MNQ HA11 CA1 single 1.092 0.020
MNQ HA12 CA1 single 1.092 0.020
MNQ C1 C6 double 1.390 0.020
MNQ C1 C2 single 1.390 0.020
MNQ C6 C5 single 1.390 0.020
MNQ H6 C6 single 1.083 0.020
MNQ C5 C4 double 1.390 0.020
MNQ H5 C5 single 1.083 0.020
MNQ C4 C3 single 1.390 0.020
MNQ H4 C4 single 1.083 0.020
MNQ C2 C3 double 1.390 0.020
MNQ C3 N3 single 1.400 0.020
MNQ H2 C2 single 1.083 0.020
MNQ O3A N3 single 1.400 0.020
MNQ N3 O3B double 1.220 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
MNQ O3B N3 O3A 120.000 3.000
MNQ O3B N3 C3 120.000 3.000
MNQ O3A N3 C3 120.000 3.000
MNQ N3 C3 C4 120.000 3.000
MNQ N3 C3 C2 120.000 3.000
MNQ C4 C3 C2 120.000 3.000
MNQ C3 C4 H4 120.000 3.000
MNQ C3 C4 C5 120.000 3.000
MNQ H4 C4 C5 120.000 3.000
MNQ C4 C5 H5 120.000 3.000
MNQ C4 C5 C6 120.000 3.000
MNQ H5 C5 C6 120.000 3.000
MNQ C5 C6 H6 120.000 3.000
MNQ C5 C6 C1 120.000 3.000
MNQ H6 C6 C1 120.000 3.000
MNQ C3 C2 H2 120.000 3.000
MNQ C3 C2 C1 120.000 3.000
MNQ H2 C2 C1 120.000 3.000
MNQ C2 C1 NA3 120.000 3.000
MNQ C2 C1 C6 120.000 3.000
MNQ NA3 C1 C6 120.000 3.000
MNQ C1 NA3 HNA1 120.000 3.000
MNQ C1 NA3 CA2 120.000 3.000
MNQ HNA1 NA3 CA2 118.500 3.000
MNQ NA3 CA2 HA21 109.470 3.000
MNQ NA3 CA2 HA22 109.470 3.000
MNQ NA3 CA2 CA1 112.000 3.000
MNQ HA21 CA2 HA22 107.900 3.000
MNQ HA21 CA2 CA1 109.470 3.000
MNQ HA22 CA2 CA1 109.470 3.000
MNQ CA2 CA1 HA11 109.470 3.000
MNQ CA2 CA1 HA12 109.470 3.000
MNQ CA2 CA1 OE2 109.470 3.000
MNQ HA11 CA1 HA12 107.900 3.000
MNQ HA11 CA1 OE2 109.470 3.000
MNQ HA12 CA1 OE2 109.470 3.000
MNQ CA1 OE2 PA 120.500 3.000
MNQ OE2 PA OA1 108.200 3.000
MNQ OE2 PA OA2 108.200 3.000
MNQ OE2 PA OA3 102.600 3.000
MNQ OA1 PA OA2 119.900 3.000
MNQ OA1 PA OA3 108.200 3.000
MNQ OA2 PA OA3 108.200 3.000
MNQ PA OA3 PB 120.500 3.000
MNQ OA3 PB OB1 108.200 3.000
MNQ OA3 PB OB2 108.200 3.000
MNQ OA3 PB OB3 102.600 3.000
MNQ OB1 PB OB2 119.900 3.000
MNQ OB1 PB OB3 108.200 3.000
MNQ OB2 PB OB3 108.200 3.000
MNQ PB OB3 BE 120.000 3.000
MNQ OB3 BE F1 120.000 3.000
MNQ OB3 BE F2 120.000 3.000
MNQ OB3 BE F3 120.000 3.000
MNQ F1 BE F2 120.000 3.000
MNQ F1 BE F3 120.000 3.000
MNQ F2 BE F3 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
MNQ var_1 O3B N3 C3 C2 -177.419 20.000 1
MNQ CONST_1 N3 C3 C4 C5 180.000 0.000 0
MNQ CONST_2 C3 C4 C5 C6 0.000 0.000 0
MNQ CONST_3 C4 C5 C6 C1 0.000 0.000 0
MNQ CONST_4 N3 C3 C2 C1 180.000 0.000 0
MNQ CONST_5 C3 C2 C1 NA3 180.000 0.000 0
MNQ CONST_6 C2 C1 C6 C5 0.000 0.000 0
MNQ var_2 C2 C1 NA3 CA2 7.237 20.000 1
MNQ var_3 C1 NA3 CA2 CA1 179.239 20.000 3
MNQ var_4 NA3 CA2 CA1 OE2 142.474 20.000 3
MNQ var_5 CA2 CA1 OE2 PA -157.626 20.000 1
MNQ var_6 CA1 OE2 PA OA3 -64.569 20.000 1
MNQ var_7 OE2 PA OA3 PB -162.844 20.000 1
MNQ var_8 PA OA3 PB OB3 -118.416 20.000 1
MNQ var_9 OA3 PB OB3 BE 145.945 20.000 1
MNQ var_10 PB OB3 BE F3 -154.859 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
MNQ plan-1 NA3 0.020
MNQ plan-1 CA2 0.020
MNQ plan-1 C1 0.020
MNQ plan-1 HNA1 0.020
MNQ plan-2 C1 0.020
MNQ plan-2 NA3 0.020
MNQ plan-2 C6 0.020
MNQ plan-2 C2 0.020
MNQ plan-2 C5 0.020
MNQ plan-2 C4 0.020
MNQ plan-2 C3 0.020
MNQ plan-2 H6 0.020
MNQ plan-2 H5 0.020
MNQ plan-2 H4 0.020
MNQ plan-2 N3 0.020
MNQ plan-2 H2 0.020
MNQ plan-2 HNA1 0.020
MNQ plan-3 N3 0.020
MNQ plan-3 C3 0.020
MNQ plan-3 O3A 0.020
MNQ plan-3 O3B 0.020
# ------------------------------------------------------
|
