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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
MXL MXL 'MOXALACTAM ' non-polymer 54 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXL
#
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
MXL O8 O OC -0.500 0.000 0.000 0.000
MXL C12 C C 0.000 0.307 -0.582 -1.064
MXL O7 O OC -0.500 1.419 -1.144 -1.171
MXL C11 C CH1 0.000 -0.663 -0.606 -2.216
MXL H111 H H 0.000 -0.205 -0.124 -3.091
MXL C13 C CR6 0.000 -1.008 -2.034 -2.553
MXL C18 C CR16 0.000 -1.594 -2.846 -1.599
MXL H181 H H 0.000 -1.799 -2.457 -0.610
MXL C17 C CR16 0.000 -1.916 -4.154 -1.907
MXL H171 H H 0.000 -2.382 -4.787 -1.163
MXL C16 C CR6 0.000 -1.642 -4.655 -3.173
MXL O9 O OH1 0.000 -1.952 -5.943 -3.476
MXL HO91 H H 0.000 -1.201 -6.513 -3.263
MXL C15 C CR16 0.000 -1.049 -3.840 -4.125
MXL H151 H H 0.000 -0.835 -4.228 -5.113
MXL C14 C CR16 0.000 -0.733 -2.531 -3.814
MXL H141 H H 0.000 -0.270 -1.895 -4.558
MXL C10 C C 0.000 -1.918 0.136 -1.832
MXL O6 O O 0.000 -2.986 -0.438 -1.832
MXL N2 N NH1 0.000 -1.853 1.438 -1.489
MXL HN21 H H 0.000 -0.963 1.916 -1.490
MXL C2 C CT 0.000 -3.071 2.159 -1.116
MXL O5 O O2 0.000 -2.868 3.569 -0.995
MXL C9 C CH3 0.000 -2.208 3.994 -2.188
MXL H93 H H 0.000 -2.816 3.773 -3.027
MXL H92 H H 0.000 -2.035 5.039 -2.144
MXL H91 H H 0.000 -1.282 3.488 -2.280
MXL C3 C CH1 0.000 -3.807 1.544 0.071
MXL H31 H H 0.000 -3.422 0.571 0.406
MXL O2 O O2 0.000 -4.205 2.434 1.118
MXL C6 C CH2 0.000 -5.309 1.829 1.781
MXL H61 H H 0.000 -5.653 2.548 2.528
MXL H62 H H 0.000 -4.919 0.942 2.285
MXL C5 C C 0.000 -6.453 1.441 0.897
MXL C4 C C 0.000 -6.306 1.247 -0.431
MXL C7 C C 0.000 -7.402 0.842 -1.329
MXL O4 O OC -0.500 -7.212 0.793 -2.565
MXL O3 O OC -0.500 -8.522 0.548 -0.857
MXL N1 N N 0.000 -4.980 1.477 -0.859
MXL C1 C C 0.000 -4.281 1.789 -1.958
MXL O1 O O 0.000 -4.520 1.779 -3.147
MXL C8 C CH2 0.000 -7.817 1.260 1.511
MXL H81 H H 0.000 -8.583 1.541 0.785
MXL H82 H H 0.000 -7.905 1.895 2.395
MXL S1 S S2 0.000 -8.040 -0.472 1.986
MXL C19 C CR5 0.000 -9.668 -0.399 2.655
MXL N6 N NR5 0.000 -10.373 -1.433 3.172
MXL C20 C CH3 0.000 -9.944 -2.828 3.296
MXL H203 H H 0.000 -8.894 -2.861 3.410
MXL H202 H H 0.000 -10.408 -3.261 4.142
MXL H201 H H 0.000 -10.226 -3.358 2.425
MXL N5 N NRD5 0.000 -11.601 -0.880 3.574
MXL N4 N NRD5 0.000 -11.559 0.375 3.280
MXL N3 N NRD5 0.000 -10.432 0.669 2.741
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
MXL O8 n/a C12 START
MXL C12 O8 C11 .
MXL O7 C12 . .
MXL C11 C12 C10 .
MXL H111 C11 . .
MXL C13 C11 C18 .
MXL C18 C13 C17 .
MXL H181 C18 . .
MXL C17 C18 C16 .
MXL H171 C17 . .
MXL C16 C17 C15 .
MXL O9 C16 HO91 .
MXL HO91 O9 . .
MXL C15 C16 C14 .
MXL H151 C15 . .
MXL C14 C15 H141 .
MXL H141 C14 . .
MXL C10 C11 N2 .
MXL O6 C10 . .
MXL N2 C10 C2 .
MXL HN21 N2 . .
MXL C2 N2 C3 .
MXL O5 C2 C9 .
MXL C9 O5 H91 .
MXL H93 C9 . .
MXL H92 C9 . .
MXL H91 C9 . .
MXL C3 C2 O2 .
MXL H31 C3 . .
MXL O2 C3 C6 .
MXL C6 O2 C5 .
MXL H61 C6 . .
MXL H62 C6 . .
MXL C5 C6 C8 .
MXL C4 C5 N1 .
MXL C7 C4 O3 .
MXL O4 C7 . .
MXL O3 C7 . .
MXL N1 C4 C1 .
MXL C1 N1 O1 .
MXL O1 C1 . .
MXL C8 C5 S1 .
MXL H81 C8 . .
MXL H82 C8 . .
MXL S1 C8 C19 .
MXL C19 S1 N6 .
MXL N6 C19 N5 .
MXL C20 N6 H201 .
MXL H203 C20 . .
MXL H202 C20 . .
MXL H201 C20 . .
MXL N5 N6 N4 .
MXL N4 N5 N3 .
MXL N3 N4 . END
MXL C1 C2 . ADD
MXL C3 N1 . ADD
MXL C13 C14 . ADD
MXL C19 N3 . 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
MXL O1 C1 double 1.220 0.020
MXL C1 C2 single 1.507 0.020
MXL C1 N1 single 1.330 0.020
MXL C3 C2 single 1.524 0.020
MXL O5 C2 single 1.426 0.020
MXL C2 N2 single 1.450 0.020
MXL C3 N1 single 1.455 0.020
MXL O2 C3 single 1.426 0.020
MXL H31 C3 single 1.099 0.020
MXL N1 C4 single 1.330 0.020
MXL C4 C5 double 1.330 0.020
MXL C7 C4 single 1.460 0.020
MXL C5 C6 single 1.510 0.020
MXL C8 C5 single 1.510 0.020
MXL C6 O2 single 1.426 0.020
MXL H61 C6 single 1.092 0.020
MXL H62 C6 single 1.092 0.020
MXL O3 C7 deloc 1.250 0.020
MXL O4 C7 deloc 1.250 0.020
MXL S1 C8 single 1.762 0.020
MXL H81 C8 single 1.092 0.020
MXL H82 C8 single 1.092 0.020
MXL C9 O5 single 1.426 0.020
MXL H91 C9 single 1.059 0.020
MXL H92 C9 single 1.059 0.020
MXL H93 C9 single 1.059 0.020
MXL N2 C10 single 1.330 0.020
MXL HN21 N2 single 1.010 0.020
MXL O6 C10 double 1.220 0.020
MXL C10 C11 single 1.500 0.020
MXL C11 C12 single 1.500 0.020
MXL C13 C11 single 1.480 0.020
MXL H111 C11 single 1.099 0.020
MXL O7 C12 deloc 1.250 0.020
MXL C12 O8 deloc 1.250 0.020
MXL C13 C14 double 1.390 0.020
MXL C18 C13 single 1.390 0.020
MXL C14 C15 single 1.390 0.020
MXL H141 C14 single 1.083 0.020
MXL C15 C16 double 1.390 0.020
MXL H151 C15 single 1.083 0.020
MXL C16 C17 single 1.390 0.020
MXL O9 C16 single 1.362 0.020
MXL C17 C18 double 1.390 0.020
MXL H171 C17 single 1.083 0.020
MXL H181 C18 single 1.083 0.020
MXL HO91 O9 single 0.967 0.020
MXL C19 S1 single 1.745 0.020
MXL C19 N3 double 1.350 0.020
MXL N6 C19 single 1.337 0.020
MXL N3 N4 single 1.404 0.020
MXL N4 N5 double 1.404 0.020
MXL N5 N6 single 1.402 0.020
MXL C20 N6 single 1.485 0.020
MXL H201 C20 single 1.059 0.020
MXL H202 C20 single 1.059 0.020
MXL H203 C20 single 1.059 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
MXL O8 C12 O7 123.000 3.000
MXL O8 C12 C11 118.500 3.000
MXL O7 C12 C11 118.500 3.000
MXL C12 C11 H111 108.810 3.000
MXL C12 C11 C13 109.500 3.000
MXL C12 C11 C10 111.000 3.000
MXL H111 C11 C13 109.470 3.000
MXL H111 C11 C10 108.810 3.000
MXL C13 C11 C10 109.500 3.000
MXL C11 C13 C18 120.000 3.000
MXL C11 C13 C14 120.000 3.000
MXL C18 C13 C14 120.000 3.000
MXL C13 C18 H181 120.000 3.000
MXL C13 C18 C17 120.000 3.000
MXL H181 C18 C17 120.000 3.000
MXL C18 C17 H171 120.000 3.000
MXL C18 C17 C16 120.000 3.000
MXL H171 C17 C16 120.000 3.000
MXL C17 C16 O9 120.000 3.000
MXL C17 C16 C15 120.000 3.000
MXL O9 C16 C15 120.000 3.000
MXL C16 O9 HO91 109.470 3.000
MXL C16 C15 H151 120.000 3.000
MXL C16 C15 C14 120.000 3.000
MXL H151 C15 C14 120.000 3.000
MXL C15 C14 H141 120.000 3.000
MXL C15 C14 C13 120.000 3.000
MXL H141 C14 C13 120.000 3.000
MXL C11 C10 O6 120.500 3.000
MXL C11 C10 N2 116.500 3.000
MXL O6 C10 N2 123.000 3.000
MXL C10 N2 HN21 120.000 3.000
MXL C10 N2 C2 121.500 3.000
MXL HN21 N2 C2 118.500 3.000
MXL N2 C2 O5 109.500 3.000
MXL N2 C2 C3 110.000 3.000
MXL N2 C2 C1 111.600 3.000
MXL O5 C2 C3 109.470 3.000
MXL O5 C2 C1 109.470 3.000
MXL C3 C2 C1 109.470 3.000
MXL C2 O5 C9 120.000 3.000
MXL O5 C9 H93 109.470 3.000
MXL O5 C9 H92 109.470 3.000
MXL O5 C9 H91 109.470 3.000
MXL H93 C9 H92 109.470 3.000
MXL H93 C9 H91 109.470 3.000
MXL H92 C9 H91 109.470 3.000
MXL C2 C3 H31 108.340 3.000
MXL C2 C3 O2 109.470 3.000
MXL C2 C3 N1 109.500 3.000
MXL H31 C3 O2 109.470 3.000
MXL H31 C3 N1 109.470 3.000
MXL O2 C3 N1 109.500 3.000
MXL C3 O2 C6 111.800 3.000
MXL O2 C6 H61 109.470 3.000
MXL O2 C6 H62 109.470 3.000
MXL O2 C6 C5 109.470 3.000
MXL H61 C6 H62 107.900 3.000
MXL H61 C6 C5 109.470 3.000
MXL H62 C6 C5 109.470 3.000
MXL C6 C5 C4 120.000 3.000
MXL C6 C5 C8 120.000 3.000
MXL C4 C5 C8 120.000 3.000
MXL C5 C4 C7 120.000 3.000
MXL C5 C4 N1 116.500 3.000
MXL C7 C4 N1 116.500 3.000
MXL C4 C7 O4 120.000 3.000
MXL C4 C7 O3 120.000 3.000
MXL O4 C7 O3 123.000 3.000
MXL C4 N1 C1 120.000 3.000
MXL C4 N1 C3 121.000 3.000
MXL C1 N1 C3 121.000 3.000
MXL N1 C1 O1 123.000 3.000
MXL N1 C1 C2 116.500 3.000
MXL O1 C1 C2 120.500 3.000
MXL C5 C8 H81 109.470 3.000
MXL C5 C8 H82 109.470 3.000
MXL C5 C8 S1 109.500 3.000
MXL H81 C8 H82 107.900 3.000
MXL H81 C8 S1 109.500 3.000
MXL H82 C8 S1 109.500 3.000
MXL C8 S1 C19 100.010 3.000
MXL S1 C19 N6 108.000 3.000
MXL S1 C19 N3 108.000 3.000
MXL N6 C19 N3 108.000 3.000
MXL C19 N6 C20 126.000 3.000
MXL C19 N6 N5 108.000 3.000
MXL C20 N6 N5 108.000 3.000
MXL N6 C20 H203 109.470 3.000
MXL N6 C20 H202 109.470 3.000
MXL N6 C20 H201 109.470 3.000
MXL H203 C20 H202 109.470 3.000
MXL H203 C20 H201 109.470 3.000
MXL H202 C20 H201 109.470 3.000
MXL N6 N5 N4 108.000 3.000
MXL N5 N4 N3 108.000 3.000
MXL N4 N3 C19 108.000 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
MXL var_1 O8 C12 C11 C10 -0.035 20.000 3
MXL var_2 C12 C11 C13 C18 59.700 20.000 1
MXL CONST_1 C11 C13 C14 C15 180.000 0.000 0
MXL CONST_2 C11 C13 C18 C17 180.000 0.000 0
MXL CONST_3 C13 C18 C17 C16 0.000 0.000 0
MXL CONST_4 C18 C17 C16 C15 0.000 0.000 0
MXL var_3 C17 C16 O9 HO91 -89.989 20.000 1
MXL CONST_5 C17 C16 C15 C14 0.000 0.000 0
MXL CONST_6 C16 C15 C14 C13 0.000 0.000 0
MXL var_4 C12 C11 C10 N2 60.030 20.000 3
MXL CONST_7 C11 C10 N2 C2 180.000 0.000 0
MXL var_5 C10 N2 C2 C3 58.372 20.000 1
MXL var_6 N2 C2 O5 C9 50.313 20.000 1
MXL var_7 C2 O5 C9 H91 -60.004 20.000 1
MXL var_8 N2 C2 C3 O2 131.640 20.000 1
MXL var_9 C2 C3 N1 C4 180.000 20.000 3
MXL var_10 C2 C3 O2 C6 150.000 20.000 1
MXL var_11 C3 O2 C6 C5 -60.000 20.000 1
MXL var_12 O2 C6 C5 C8 -150.000 20.000 3
MXL var_13 C6 C5 C4 N1 0.000 20.000 1
MXL var_14 C5 C4 C7 O3 -5.986 20.000 1
MXL CONST_8 C5 C4 N1 C1 -150.000 0.000 0
MXL CONST_9 C4 N1 C1 O1 0.000 0.000 0
MXL var_15 N1 C1 C2 N2 124.726 20.000 1
MXL var_16 C6 C5 C8 S1 -91.856 20.000 3
MXL var_17 C5 C8 S1 C19 -179.997 20.000 1
MXL var_18 C8 S1 C19 N6 179.677 20.000 1
MXL CONST_10 S1 C19 N3 N4 180.000 0.000 0
MXL CONST_11 S1 C19 N6 N5 180.000 0.000 0
MXL var_19 C19 N6 C20 H201 -90.493 20.000 1
MXL CONST_12 C19 N6 N5 N4 0.000 0.000 0
MXL CONST_13 N6 N5 N4 N3 0.000 0.000 0
MXL CONST_14 N5 N4 N3 C19 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
MXL chir_01 C2 C1 C3 O5 positiv
MXL chir_02 C3 C2 N1 O2 positiv
MXL chir_03 C11 C10 C12 C13 negativ
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
MXL plan-1 C1 0.020
MXL plan-1 O1 0.020
MXL plan-1 C2 0.020
MXL plan-1 N1 0.020
MXL plan-2 N1 0.020
MXL plan-2 C1 0.020
MXL plan-2 C3 0.020
MXL plan-2 C4 0.020
MXL plan-3 C4 0.020
MXL plan-3 N1 0.020
MXL plan-3 C5 0.020
MXL plan-3 C7 0.020
MXL plan-4 C5 0.020
MXL plan-4 C4 0.020
MXL plan-4 C6 0.020
MXL plan-4 C8 0.020
MXL plan-5 C7 0.020
MXL plan-5 C4 0.020
MXL plan-5 O3 0.020
MXL plan-5 O4 0.020
MXL plan-6 N2 0.020
MXL plan-6 C2 0.020
MXL plan-6 C10 0.020
MXL plan-6 HN21 0.020
MXL plan-7 C10 0.020
MXL plan-7 N2 0.020
MXL plan-7 O6 0.020
MXL plan-7 C11 0.020
MXL plan-7 HN21 0.020
MXL plan-8 C12 0.020
MXL plan-8 C11 0.020
MXL plan-8 O7 0.020
MXL plan-8 O8 0.020
MXL plan-9 C13 0.020
MXL plan-9 C11 0.020
MXL plan-9 C14 0.020
MXL plan-9 C18 0.020
MXL plan-9 C15 0.020
MXL plan-9 C16 0.020
MXL plan-9 C17 0.020
MXL plan-9 H141 0.020
MXL plan-9 H151 0.020
MXL plan-9 O9 0.020
MXL plan-9 H171 0.020
MXL plan-9 H181 0.020
MXL plan-10 C19 0.020
MXL plan-10 S1 0.020
MXL plan-10 N3 0.020
MXL plan-10 N6 0.020
MXL plan-10 N4 0.020
MXL plan-10 N5 0.020
MXL plan-10 C20 0.020
# ------------------------------------------------------
|
