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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
MXS MXS '"(2S)-2-[[2-methanoyl-7-(methoxycarb' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXS
#
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
MXS O7 O O 0.000 0.000 0.000 0.000
MXS C15 C C 0.000 0.290 -1.178 0.067
MXS O6 O O2 0.000 1.567 -1.568 -0.101
MXS C16 C CH3 0.000 2.546 -0.526 -0.359
MXS H16B H H 0.000 2.565 0.159 0.451
MXS H16A H H 0.000 3.509 -0.957 -0.473
MXS H16 H H 0.000 2.291 -0.006 -1.248
MXS N3 N NH1 0.000 -0.669 -2.095 0.309
MXS HN3 H H 0.000 -0.418 -3.063 0.446
MXS C1 C CR6 0.000 -2.009 -1.704 0.372
MXS C8 C CR16 0.000 -2.415 -0.695 1.277
MXS H8 H H 0.000 -1.681 -0.222 1.918
MXS C7 C CR16 0.000 -3.700 -0.318 1.347
MXS H7 H H 0.000 -3.992 0.457 2.046
MXS N1 N NR56 0.000 -4.657 -0.903 0.541
MXS C3 C CR56 0.000 -4.287 -1.894 -0.353
MXS C2 C CR16 0.000 -2.933 -2.298 -0.436
MXS H2 H H 0.000 -2.634 -3.070 -1.133
MXS C6 C CR5 0.000 -5.996 -0.676 0.449
MXS C5 C CR5 0.000 -6.523 -1.528 -0.521
MXS C9 C C1 0.000 -7.874 -1.617 -0.930
MXS H9 H H 0.000 -8.601 -0.924 -0.540
MXS O1 O O 0.000 -8.215 -2.473 -1.720
MXS C4 C CR15 0.000 -5.397 -2.314 -1.033
MXS H4 H H 0.000 -5.436 -3.078 -1.800
MXS N2 N NH1 0.000 -6.712 0.243 1.192
MXS HN2 H H 0.000 -6.749 0.259 2.201
MXS C10 C CH1 0.000 -7.412 1.195 0.319
MXS H10 H H 0.000 -7.532 0.755 -0.681
MXS C11 C C 0.000 -8.769 1.503 0.898
MXS O3 O OC -0.500 -9.535 2.297 0.308
MXS O2 O OC -0.500 -9.129 0.965 1.969
MXS C12 C CT 0.000 -6.597 2.485 0.215
MXS C13 C CH3 0.000 -6.431 3.098 1.606
MXS H13B H H 0.000 -5.867 3.992 1.534
MXS H13A H H 0.000 -7.385 3.315 2.014
MXS H13 H H 0.000 -5.926 2.413 2.237
MXS C14 C CH3 0.000 -5.220 2.173 -0.374
MXS H14B H H 0.000 -4.655 3.066 -0.448
MXS H14A H H 0.000 -4.713 1.487 0.255
MXS H14 H H 0.000 -5.334 1.748 -1.338
MXS S1 S S3 0.000 -7.462 3.661 -0.864
MXS O4 O O 0.000 -7.395 3.207 -2.209
MXS O5 O OH1 0.000 -6.537 4.870 -0.864
MXS HO5 H H 0.000 -6.798 5.620 -1.375
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
MXS O7 n/a C15 START
MXS C15 O7 N3 .
MXS O6 C15 C16 .
MXS C16 O6 H16 .
MXS H16B C16 . .
MXS H16A C16 . .
MXS H16 C16 . .
MXS N3 C15 C1 .
MXS HN3 N3 . .
MXS C1 N3 C8 .
MXS C8 C1 C7 .
MXS H8 C8 . .
MXS C7 C8 N1 .
MXS H7 C7 . .
MXS N1 C7 C6 .
MXS C3 N1 C2 .
MXS C2 C3 H2 .
MXS H2 C2 . .
MXS C6 N1 N2 .
MXS C5 C6 C4 .
MXS C9 C5 O1 .
MXS H9 C9 . .
MXS O1 C9 . .
MXS C4 C5 H4 .
MXS H4 C4 . .
MXS N2 C6 C10 .
MXS HN2 N2 . .
MXS C10 N2 C12 .
MXS H10 C10 . .
MXS C11 C10 O2 .
MXS O3 C11 . .
MXS O2 C11 . .
MXS C12 C10 S1 .
MXS C13 C12 H13 .
MXS H13B C13 . .
MXS H13A C13 . .
MXS H13 C13 . .
MXS C14 C12 H14 .
MXS H14B C14 . .
MXS H14A C14 . .
MXS H14 C14 . .
MXS S1 C12 O5 .
MXS O4 S1 . .
MXS O5 S1 HO5 .
MXS HO5 O5 . END
MXS C1 C2 . ADD
MXS 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
MXS C1 C2 double 1.390 0.020
MXS C8 C1 single 1.390 0.020
MXS C1 N3 single 1.350 0.020
MXS C2 C3 single 1.390 0.020
MXS C3 C4 double 1.440 0.020
MXS C3 N1 single 1.337 0.020
MXS C4 C5 single 1.387 0.020
MXS C5 C6 double 1.490 0.020
MXS C9 C5 single 1.483 0.020
MXS C6 N1 single 1.337 0.020
MXS N2 C6 single 1.350 0.020
MXS C7 C8 double 1.390 0.020
MXS N1 C7 single 1.337 0.020
MXS O1 C9 double 1.220 0.020
MXS C11 C10 single 1.500 0.020
MXS C12 C10 single 1.524 0.020
MXS C10 N2 single 1.450 0.020
MXS O2 C11 deloc 1.250 0.020
MXS O3 C11 deloc 1.250 0.020
MXS C13 C12 single 1.524 0.020
MXS C14 C12 single 1.524 0.020
MXS S1 C12 single 1.707 0.020
MXS O6 C15 single 1.454 0.020
MXS N3 C15 single 1.330 0.020
MXS C15 O7 double 1.220 0.020
MXS C16 O6 single 1.426 0.020
MXS O4 S1 double 1.480 0.020
MXS O5 S1 single 1.679 0.020
MXS H2 C2 single 1.083 0.020
MXS H4 C4 single 1.083 0.020
MXS H7 C7 single 1.083 0.020
MXS H8 C8 single 1.083 0.020
MXS H9 C9 single 1.077 0.020
MXS H10 C10 single 1.099 0.020
MXS H13 C13 single 1.059 0.020
MXS H13A C13 single 1.059 0.020
MXS H13B C13 single 1.059 0.020
MXS H14 C14 single 1.059 0.020
MXS H14A C14 single 1.059 0.020
MXS H14B C14 single 1.059 0.020
MXS H16 C16 single 1.059 0.020
MXS H16A C16 single 1.059 0.020
MXS H16B C16 single 1.059 0.020
MXS HN2 N2 single 1.010 0.020
MXS HO5 O5 single 0.967 0.020
MXS HN3 N3 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
MXS O7 C15 O6 119.000 3.000
MXS O7 C15 N3 123.000 3.000
MXS O6 C15 N3 118.000 3.000
MXS C15 O6 C16 120.000 3.000
MXS O6 C16 H16B 109.470 3.000
MXS O6 C16 H16A 109.470 3.000
MXS O6 C16 H16 109.470 3.000
MXS H16B C16 H16A 109.470 3.000
MXS H16B C16 H16 109.470 3.000
MXS H16A C16 H16 109.470 3.000
MXS C15 N3 HN3 120.000 3.000
MXS C15 N3 C1 120.000 3.000
MXS HN3 N3 C1 120.000 3.000
MXS N3 C1 C8 120.000 3.000
MXS N3 C1 C2 120.000 3.000
MXS C8 C1 C2 120.000 3.000
MXS C1 C8 H8 120.000 3.000
MXS C1 C8 C7 120.000 3.000
MXS H8 C8 C7 120.000 3.000
MXS C8 C7 H7 120.000 3.000
MXS C8 C7 N1 120.000 3.000
MXS H7 C7 N1 120.000 3.000
MXS C7 N1 C3 120.000 3.000
MXS C7 N1 C6 132.000 3.000
MXS C3 N1 C6 108.000 3.000
MXS N1 C3 C2 120.000 3.000
MXS N1 C3 C4 108.000 3.000
MXS C2 C3 C4 126.000 3.000
MXS C3 C2 H2 120.000 3.000
MXS C3 C2 C1 120.000 3.000
MXS H2 C2 C1 120.000 3.000
MXS N1 C6 C5 108.000 3.000
MXS N1 C6 N2 108.000 3.000
MXS C5 C6 N2 108.000 3.000
MXS C6 C5 C9 117.000 3.000
MXS C6 C5 C4 108.000 3.000
MXS C9 C5 C4 108.000 3.000
MXS C5 C9 H9 120.000 3.000
MXS C5 C9 O1 120.000 3.000
MXS H9 C9 O1 123.000 3.000
MXS C5 C4 H4 126.000 3.000
MXS C5 C4 C3 108.000 3.000
MXS H4 C4 C3 108.000 3.000
MXS C6 N2 HN2 120.000 3.000
MXS C6 N2 C10 120.000 3.000
MXS HN2 N2 C10 118.500 3.000
MXS N2 C10 H10 108.550 3.000
MXS N2 C10 C11 111.600 3.000
MXS N2 C10 C12 110.000 3.000
MXS H10 C10 C11 108.810 3.000
MXS H10 C10 C12 108.340 3.000
MXS C11 C10 C12 109.470 3.000
MXS C10 C11 O3 118.500 3.000
MXS C10 C11 O2 118.500 3.000
MXS O3 C11 O2 123.000 3.000
MXS C10 C12 C13 111.000 3.000
MXS C10 C12 C14 111.000 3.000
MXS C10 C12 S1 109.500 3.000
MXS C13 C12 C14 111.000 3.000
MXS C13 C12 S1 109.500 3.000
MXS C14 C12 S1 109.500 3.000
MXS C12 C13 H13B 109.470 3.000
MXS C12 C13 H13A 109.470 3.000
MXS C12 C13 H13 109.470 3.000
MXS H13B C13 H13A 109.470 3.000
MXS H13B C13 H13 109.470 3.000
MXS H13A C13 H13 109.470 3.000
MXS C12 C14 H14B 109.470 3.000
MXS C12 C14 H14A 109.470 3.000
MXS C12 C14 H14 109.470 3.000
MXS H14B C14 H14A 109.470 3.000
MXS H14B C14 H14 109.470 3.000
MXS H14A C14 H14 109.470 3.000
MXS C12 S1 O4 109.477 3.000
MXS C12 S1 O5 103.017 3.000
MXS O4 S1 O5 103.006 3.000
MXS S1 O5 HO5 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
MXS var_1 O7 C15 O6 C16 -0.045 20.000 1
MXS var_2 C15 O6 C16 H16 -59.985 20.000 1
MXS CONST_1 O7 C15 N3 C1 0.000 0.000 0
MXS var_3 C15 N3 C1 C8 -56.095 20.000 1
MXS CONST_2 N3 C1 C2 C3 180.000 0.000 0
MXS CONST_3 N3 C1 C8 C7 180.000 0.000 0
MXS CONST_4 C1 C8 C7 N1 0.000 0.000 0
MXS CONST_5 C8 C7 N1 C6 180.000 0.000 0
MXS CONST_6 C7 N1 C3 C2 0.000 0.000 0
MXS CONST_7 N1 C3 C4 C5 0.000 0.000 0
MXS CONST_8 N1 C3 C2 C1 0.000 0.000 0
MXS CONST_9 C7 N1 C6 N2 0.000 0.000 0
MXS CONST_10 N1 C6 C5 C4 0.000 0.000 0
MXS var_4 C6 C5 C9 O1 -174.688 20.000 1
MXS CONST_11 C6 C5 C4 C3 0.000 0.000 0
MXS var_5 N1 C6 N2 C10 122.564 20.000 1
MXS var_6 C6 N2 C10 C12 -98.414 20.000 3
MXS var_7 N2 C10 C11 O2 0.052 20.000 3
MXS var_8 N2 C10 C12 S1 179.989 20.000 1
MXS var_9 C10 C12 C13 H13 60.034 20.000 1
MXS var_10 C10 C12 C14 H14 59.925 20.000 1
MXS var_11 C10 C12 S1 O5 -179.977 20.000 1
MXS var_12 C12 S1 O5 HO5 179.994 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
MXS chir_01 C10 C11 C12 N2 negativ
MXS chir_02 C12 C10 C13 C14 negativ
MXS chir_03 S1 C12 O4 O5 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
MXS plan-1 C1 0.020
MXS plan-1 C2 0.020
MXS plan-1 C8 0.020
MXS plan-1 N3 0.020
MXS plan-1 C7 0.020
MXS plan-1 C3 0.020
MXS plan-1 H2 0.020
MXS plan-1 C4 0.020
MXS plan-1 N1 0.020
MXS plan-1 C5 0.020
MXS plan-1 C6 0.020
MXS plan-1 H4 0.020
MXS plan-1 C9 0.020
MXS plan-1 N2 0.020
MXS plan-1 H7 0.020
MXS plan-1 H8 0.020
MXS plan-1 HN3 0.020
MXS plan-1 H9 0.020
MXS plan-1 HN2 0.020
MXS plan-2 C9 0.020
MXS plan-2 C5 0.020
MXS plan-2 O1 0.020
MXS plan-2 H9 0.020
MXS plan-3 C11 0.020
MXS plan-3 C10 0.020
MXS plan-3 O2 0.020
MXS plan-3 O3 0.020
MXS plan-4 C15 0.020
MXS plan-4 O6 0.020
MXS plan-4 N3 0.020
MXS plan-4 O7 0.020
MXS plan-4 HN3 0.020
MXS plan-5 N2 0.020
MXS plan-5 C6 0.020
MXS plan-5 C10 0.020
MXS plan-5 HN2 0.020
MXS plan-6 N3 0.020
MXS plan-6 C1 0.020
MXS plan-6 C15 0.020
MXS plan-6 HN3 0.020
# ------------------------------------------------------
|
