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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
MXF MXF '"(2S,3R)-4-(2-aminoethylcarbamoyloxy' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXF
#
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
MXF O8 O O 0.000 0.000 0.000 0.000
MXF C16 C C 0.000 -0.278 -1.179 0.101
MXF N4 N NH1 0.000 0.698 -2.107 0.073
MXF HN4 H H 0.000 0.466 -3.086 0.156
MXF C17 C CH2 0.000 2.096 -1.696 -0.078
MXF H17 H H 0.000 2.374 -1.043 0.751
MXF H17A H H 0.000 2.216 -1.157 -1.021
MXF C18 C CH2 0.000 2.995 -2.934 -0.079
MXF H18 H H 0.000 2.714 -3.587 -0.908
MXF H18A H H 0.000 2.873 -3.472 0.864
MXF N5 N NH2 0.000 4.396 -2.521 -0.231
MXF HN5A H H 0.000 4.633 -1.540 -0.316
MXF HN5 H H 0.000 5.134 -3.215 -0.252
MXF O7 O O2 0.000 -1.564 -1.557 0.240
MXF C15 C CH2 0.000 -2.562 -0.503 0.262
MXF H15 H H 0.000 -2.519 0.058 -0.674
MXF H15A H H 0.000 -2.361 0.171 1.098
MXF C13 C CT 0.000 -3.952 -1.121 0.426
MXF C14 C CH3 0.000 -4.009 -1.905 1.738
MXF H14B H H 0.000 -3.281 -2.674 1.724
MXF H14A H H 0.000 -3.816 -1.252 2.550
MXF H14 H H 0.000 -4.972 -2.333 1.853
MXF S1 S S3 0.000 -4.284 -2.240 -0.962
MXF O6 O OH1 0.000 -4.191 -1.322 -2.173
MXF HO6 H H 0.000 -4.334 -1.705 -3.025
MXF O5 O O 0.000 -3.178 -3.115 -1.140
MXF C11 C CH1 0.000 -5.005 -0.010 0.449
MXF H11 H H 0.000 -5.025 0.495 -0.527
MXF C12 C C 0.000 -4.660 0.987 1.525
MXF O4 O OC -0.500 -3.571 1.602 1.481
MXF O3 O OC -0.500 -5.461 1.199 2.462
MXF N3 N NH1 0.000 -6.324 -0.592 0.725
MXF HN3 H H 0.000 -6.474 -1.468 1.206
MXF C6 C CR5 0.000 -7.335 0.218 0.241
MXF C5 C CR5 0.000 -8.689 -0.110 0.181
MXF C10 C C1 0.000 -9.281 -1.326 0.602
MXF H10 H H 0.000 -8.668 -2.108 1.018
MXF O1 O O 0.000 -10.480 -1.487 0.496
MXF C4 C CR15 0.000 -9.363 1.005 -0.382
MXF H4 H H 0.000 -10.426 1.086 -0.570
MXF N1 N NR56 0.000 -7.180 1.472 -0.259
MXF C3 C CR56 0.000 -8.420 1.958 -0.642
MXF C2 C CR16 0.000 -8.521 3.257 -1.199
MXF H2 H H 0.000 -9.484 3.647 -1.503
MXF C7 C CR16 0.000 -6.056 2.255 -0.424
MXF H7 H H 0.000 -5.088 1.872 -0.125
MXF C8 C CR16 0.000 -6.150 3.487 -0.950
MXF H8 H H 0.000 -5.258 4.088 -1.071
MXF C1 C CR16 0.000 -7.401 4.006 -1.347
MXF H1 H H 0.000 -7.466 5.001 -1.770
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
MXF O8 n/a C16 START
MXF C16 O8 O7 .
MXF N4 C16 C17 .
MXF HN4 N4 . .
MXF C17 N4 C18 .
MXF H17 C17 . .
MXF H17A C17 . .
MXF C18 C17 N5 .
MXF H18 C18 . .
MXF H18A C18 . .
MXF N5 C18 HN5 .
MXF HN5A N5 . .
MXF HN5 N5 . .
MXF O7 C16 C15 .
MXF C15 O7 C13 .
MXF H15 C15 . .
MXF H15A C15 . .
MXF C13 C15 C11 .
MXF C14 C13 H14 .
MXF H14B C14 . .
MXF H14A C14 . .
MXF H14 C14 . .
MXF S1 C13 O5 .
MXF O6 S1 HO6 .
MXF HO6 O6 . .
MXF O5 S1 . .
MXF C11 C13 N3 .
MXF H11 C11 . .
MXF C12 C11 O3 .
MXF O4 C12 . .
MXF O3 C12 . .
MXF N3 C11 C6 .
MXF HN3 N3 . .
MXF C6 N3 N1 .
MXF C5 C6 C4 .
MXF C10 C5 O1 .
MXF H10 C10 . .
MXF O1 C10 . .
MXF C4 C5 H4 .
MXF H4 C4 . .
MXF N1 C6 C7 .
MXF C3 N1 C2 .
MXF C2 C3 H2 .
MXF H2 C2 . .
MXF C7 N1 C8 .
MXF H7 C7 . .
MXF C8 C7 C1 .
MXF H8 C8 . .
MXF C1 C8 H1 .
MXF H1 C1 . END
MXF C1 C2 . ADD
MXF C3 C4 . 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
MXF C1 C2 double 1.390 0.020
MXF C1 C8 single 1.390 0.020
MXF C2 C3 single 1.390 0.020
MXF C3 C4 double 1.440 0.020
MXF C3 N1 single 1.337 0.020
MXF C4 C5 single 1.387 0.020
MXF C5 C6 double 1.490 0.020
MXF C10 C5 single 1.483 0.020
MXF N1 C6 single 1.337 0.020
MXF C6 N3 single 1.350 0.020
MXF C8 C7 double 1.390 0.020
MXF C7 N1 single 1.337 0.020
MXF O1 C10 double 1.220 0.020
MXF C12 C11 single 1.500 0.020
MXF C11 C13 single 1.524 0.020
MXF N3 C11 single 1.450 0.020
MXF O3 C12 deloc 1.250 0.020
MXF O4 C12 deloc 1.250 0.020
MXF C14 C13 single 1.524 0.020
MXF C13 C15 single 1.524 0.020
MXF S1 C13 single 1.707 0.020
MXF C15 O7 single 1.426 0.020
MXF N4 C16 single 1.330 0.020
MXF O7 C16 single 1.454 0.020
MXF C16 O8 double 1.220 0.020
MXF C17 N4 single 1.450 0.020
MXF O5 S1 double 1.480 0.020
MXF O6 S1 single 1.679 0.020
MXF C18 C17 single 1.524 0.020
MXF N5 C18 single 1.450 0.020
MXF H1 C1 single 1.083 0.020
MXF H2 C2 single 1.083 0.020
MXF H4 C4 single 1.083 0.020
MXF H7 C7 single 1.083 0.020
MXF H8 C8 single 1.083 0.020
MXF H10 C10 single 1.077 0.020
MXF H11 C11 single 1.099 0.020
MXF H14 C14 single 1.059 0.020
MXF H14A C14 single 1.059 0.020
MXF H14B C14 single 1.059 0.020
MXF H15 C15 single 1.092 0.020
MXF H15A C15 single 1.092 0.020
MXF HN3 N3 single 1.010 0.020
MXF HN4 N4 single 1.010 0.020
MXF HO6 O6 single 0.967 0.020
MXF H17 C17 single 1.092 0.020
MXF H17A C17 single 1.092 0.020
MXF H18 C18 single 1.092 0.020
MXF H18A C18 single 1.092 0.020
MXF HN5 N5 single 1.010 0.020
MXF HN5A N5 single 1.010 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
MXF O8 C16 N4 123.000 3.000
MXF O8 C16 O7 119.000 3.000
MXF N4 C16 O7 118.000 3.000
MXF C16 N4 HN4 120.000 3.000
MXF C16 N4 C17 121.500 3.000
MXF HN4 N4 C17 118.500 3.000
MXF N4 C17 H17 109.470 3.000
MXF N4 C17 H17A 109.470 3.000
MXF N4 C17 C18 112.000 3.000
MXF H17 C17 H17A 107.900 3.000
MXF H17 C17 C18 109.470 3.000
MXF H17A C17 C18 109.470 3.000
MXF C17 C18 H18 109.470 3.000
MXF C17 C18 H18A 109.470 3.000
MXF C17 C18 N5 109.470 3.000
MXF H18 C18 H18A 107.900 3.000
MXF H18 C18 N5 109.470 3.000
MXF H18A C18 N5 109.470 3.000
MXF C18 N5 HN5A 120.000 3.000
MXF C18 N5 HN5 120.000 3.000
MXF HN5A N5 HN5 120.000 3.000
MXF C16 O7 C15 120.000 3.000
MXF O7 C15 H15 109.470 3.000
MXF O7 C15 H15A 109.470 3.000
MXF O7 C15 C13 109.500 3.000
MXF H15 C15 H15A 107.900 3.000
MXF H15 C15 C13 109.470 3.000
MXF H15A C15 C13 109.470 3.000
MXF C15 C13 C14 111.000 3.000
MXF C15 C13 S1 109.500 3.000
MXF C15 C13 C11 111.000 3.000
MXF C14 C13 S1 109.500 3.000
MXF C14 C13 C11 111.000 3.000
MXF S1 C13 C11 109.500 3.000
MXF C13 C14 H14B 109.470 3.000
MXF C13 C14 H14A 109.470 3.000
MXF C13 C14 H14 109.470 3.000
MXF H14B C14 H14A 109.470 3.000
MXF H14B C14 H14 109.470 3.000
MXF H14A C14 H14 109.470 3.000
MXF C13 S1 O6 103.013 3.000
MXF C13 S1 O5 109.458 3.000
MXF O6 S1 O5 102.947 3.000
MXF S1 O6 HO6 120.000 3.000
MXF C13 C11 H11 108.340 3.000
MXF C13 C11 C12 109.470 3.000
MXF C13 C11 N3 110.000 3.000
MXF H11 C11 C12 108.810 3.000
MXF H11 C11 N3 108.550 3.000
MXF C12 C11 N3 111.600 3.000
MXF C11 C12 O4 118.500 3.000
MXF C11 C12 O3 118.500 3.000
MXF O4 C12 O3 123.000 3.000
MXF C11 N3 HN3 118.500 3.000
MXF C11 N3 C6 120.000 3.000
MXF HN3 N3 C6 120.000 3.000
MXF N3 C6 C5 108.000 3.000
MXF N3 C6 N1 108.000 3.000
MXF C5 C6 N1 108.000 3.000
MXF C6 C5 C10 117.000 3.000
MXF C6 C5 C4 108.000 3.000
MXF C10 C5 C4 108.000 3.000
MXF C5 C10 H10 120.000 3.000
MXF C5 C10 O1 120.000 3.000
MXF H10 C10 O1 123.000 3.000
MXF C5 C4 H4 126.000 3.000
MXF C5 C4 C3 108.000 3.000
MXF H4 C4 C3 108.000 3.000
MXF C6 N1 C3 108.000 3.000
MXF C6 N1 C7 132.000 3.000
MXF C3 N1 C7 120.000 3.000
MXF N1 C3 C2 120.000 3.000
MXF N1 C3 C4 108.000 3.000
MXF C2 C3 C4 126.000 3.000
MXF C3 C2 H2 120.000 3.000
MXF C3 C2 C1 120.000 3.000
MXF H2 C2 C1 120.000 3.000
MXF N1 C7 H7 120.000 3.000
MXF N1 C7 C8 120.000 3.000
MXF H7 C7 C8 120.000 3.000
MXF C7 C8 H8 120.000 3.000
MXF C7 C8 C1 120.000 3.000
MXF H8 C8 C1 120.000 3.000
MXF C8 C1 H1 120.000 3.000
MXF C8 C1 C2 120.000 3.000
MXF H1 C1 C2 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
MXF CONST_1 O8 C16 N4 C17 0.000 0.000 0
MXF var_1 C16 N4 C17 C18 179.944 20.000 3
MXF var_2 N4 C17 C18 N5 179.975 20.000 3
MXF var_3 C17 C18 N5 HN5 -179.977 20.000 1
MXF var_4 O8 C16 O7 C15 -0.091 20.000 1
MXF var_5 C16 O7 C15 C13 -179.989 20.000 1
MXF var_6 O7 C15 C13 C11 -179.982 20.000 1
MXF var_7 C15 C13 C14 H14 179.982 20.000 1
MXF var_8 C15 C13 S1 O5 49.007 20.000 1
MXF var_9 C13 S1 O6 HO6 -179.984 20.000 1
MXF var_10 C15 C13 C11 N3 -174.978 20.000 1
MXF var_11 C13 C11 C12 O3 -119.981 20.000 3
MXF var_12 C13 C11 N3 C6 -155.831 20.000 3
MXF var_13 C11 N3 C6 N1 -8.699 20.000 1
MXF CONST_2 N3 C6 C5 C4 180.000 0.000 0
MXF var_14 C6 C5 C10 O1 179.988 20.000 1
MXF CONST_3 C6 C5 C4 C3 0.000 0.000 0
MXF CONST_4 N3 C6 N1 C7 0.000 0.000 0
MXF CONST_5 C6 N1 C3 C2 180.000 0.000 0
MXF CONST_6 N1 C3 C4 C5 0.000 0.000 0
MXF CONST_7 N1 C3 C2 C1 0.000 0.000 0
MXF CONST_8 C6 N1 C7 C8 180.000 0.000 0
MXF CONST_9 N1 C7 C8 C1 0.000 0.000 0
MXF CONST_10 C7 C8 C1 C2 0.000 0.000 0
MXF CONST_11 C8 C1 C2 C3 0.000 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
MXF chir_01 C11 C12 C13 N3 negativ
MXF chir_02 C13 C11 C14 C15 positiv
MXF chir_03 S1 C13 O5 O6 positiv
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
MXF plan-1 C1 0.020
MXF plan-1 C2 0.020
MXF plan-1 C8 0.020
MXF plan-1 H1 0.020
MXF plan-1 C7 0.020
MXF plan-1 C3 0.020
MXF plan-1 H2 0.020
MXF plan-1 C4 0.020
MXF plan-1 N1 0.020
MXF plan-1 C5 0.020
MXF plan-1 C6 0.020
MXF plan-1 H4 0.020
MXF plan-1 C10 0.020
MXF plan-1 N3 0.020
MXF plan-1 H7 0.020
MXF plan-1 H8 0.020
MXF plan-1 H10 0.020
MXF plan-1 HN3 0.020
MXF plan-2 C10 0.020
MXF plan-2 C5 0.020
MXF plan-2 O1 0.020
MXF plan-2 H10 0.020
MXF plan-3 C12 0.020
MXF plan-3 C11 0.020
MXF plan-3 O3 0.020
MXF plan-3 O4 0.020
MXF plan-4 C16 0.020
MXF plan-4 N4 0.020
MXF plan-4 O7 0.020
MXF plan-4 O8 0.020
MXF plan-4 HN4 0.020
MXF plan-5 N3 0.020
MXF plan-5 C6 0.020
MXF plan-5 C11 0.020
MXF plan-5 HN3 0.020
MXF plan-6 N4 0.020
MXF plan-6 C16 0.020
MXF plan-6 C17 0.020
MXF plan-6 HN4 0.020
MXF plan-7 N5 0.020
MXF plan-7 C18 0.020
MXF plan-7 HN5 0.020
MXF plan-7 HN5A 0.020
# ------------------------------------------------------
|
