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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
MXP MXP 'Myxopyronin B ' non-polymer 61 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXP
#
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
MXP O6 O O 0.000 0.000 0.000 0.000
MXP C22 C C 0.000 -0.150 0.710 0.974
MXP O5 O O2 0.000 0.775 0.713 1.952
MXP C23 C CH3 0.000 1.925 -0.157 1.776
MXP H23B H H 0.000 2.448 0.112 0.893
MXP H23A H H 0.000 2.577 -0.065 2.608
MXP H23 H H 0.000 1.603 -1.166 1.695
MXP N1 N NH1 0.000 -1.240 1.495 1.076
MXP HN1 H H 0.000 -1.364 2.085 1.886
MXP C21 C C1 0.000 -2.197 1.492 0.064
MXP H21 H H 0.000 -2.066 0.862 -0.800
MXP C20 C C1 0.000 -3.264 2.261 0.164
MXP H20 H H 0.000 -3.395 2.891 1.028
MXP C19 C CH2 0.000 -4.300 2.257 -0.931
MXP H19 H H 0.000 -4.041 1.500 -1.674
MXP H19A H H 0.000 -4.327 3.239 -1.409
MXP C18 C CH2 0.000 -5.673 1.940 -0.335
MXP H18 H H 0.000 -5.930 2.698 0.409
MXP H18A H H 0.000 -5.644 0.959 0.143
MXP C17 C CH2 0.000 -6.724 1.937 -1.447
MXP H17 H H 0.000 -6.465 1.179 -2.189
MXP H17A H H 0.000 -6.751 2.918 -1.924
MXP C5 C CR6 0.000 -8.076 1.625 -0.859
MXP O1 O O2 -0.500 -8.515 0.322 -0.648
MXP C1 C CR16 0.000 -8.897 2.641 -0.520
MXP H1 H H 0.000 -8.581 3.666 -0.671
MXP C2 C CR6 0.000 -10.162 2.368 0.031
MXP O2 O OH1 0.000 -10.997 3.374 0.376
MXP HO2 H H 0.000 -10.574 4.221 0.181
MXP C3 C CR6 0.000 -10.540 1.028 0.214
MXP C4 C CR6 0.000 -9.627 0.012 -0.165
MXP O3 O O -0.500 -9.932 -1.192 -0.014
MXP C6 C C 0.000 -11.849 0.687 0.785
MXP O4 O O 0.000 -12.099 0.966 1.945
MXP C7 C C 0.000 -12.853 0.013 -0.038
MXP C15 C CH3 0.000 -12.510 -0.420 -1.440
MXP H15B H H 0.000 -13.359 -0.309 -2.064
MXP H15A H H 0.000 -11.719 0.179 -1.813
MXP H15 H H 0.000 -12.209 -1.436 -1.434
MXP C8 C C1 0.000 -14.089 -0.222 0.459
MXP H8 H H 0.000 -14.334 0.087 1.461
MXP C9 C C1 0.000 -15.092 -0.895 -0.365
MXP H9 H H 0.000 -14.847 -1.204 -1.367
MXP C10 C C 0.000 -16.312 -1.127 0.126
MXP C16 C CH3 0.000 -16.654 -0.694 1.528
MXP H16B H H 0.000 -17.380 -1.350 1.935
MXP H16A H H 0.000 -15.782 -0.717 2.130
MXP H16 H H 0.000 -17.043 0.292 1.510
MXP C11 C CH2 0.000 -17.346 -1.821 -0.722
MXP H11 H H 0.000 -17.116 -1.664 -1.778
MXP H11A H H 0.000 -18.334 -1.410 -0.502
MXP C12 C CH2 0.000 -17.336 -3.320 -0.413
MXP H12 H H 0.000 -17.566 -3.476 0.643
MXP H12A H H 0.000 -16.348 -3.730 -0.634
MXP C13 C CH2 0.000 -18.386 -4.025 -1.275
MXP H13 H H 0.000 -18.154 -3.868 -2.331
MXP H13A H H 0.000 -19.373 -3.613 -1.055
MXP C14 C CH3 0.000 -18.376 -5.524 -0.966
MXP H14B H H 0.000 -18.599 -5.679 0.059
MXP H14A H H 0.000 -19.103 -6.016 -1.561
MXP H14 H H 0.000 -17.418 -5.926 -1.180
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
MXP O6 n/a C22 START
MXP C22 O6 N1 .
MXP O5 C22 C23 .
MXP C23 O5 H23 .
MXP H23B C23 . .
MXP H23A C23 . .
MXP H23 C23 . .
MXP N1 C22 C21 .
MXP HN1 N1 . .
MXP C21 N1 C20 .
MXP H21 C21 . .
MXP C20 C21 C19 .
MXP H20 C20 . .
MXP C19 C20 C18 .
MXP H19 C19 . .
MXP H19A C19 . .
MXP C18 C19 C17 .
MXP H18 C18 . .
MXP H18A C18 . .
MXP C17 C18 C5 .
MXP H17 C17 . .
MXP H17A C17 . .
MXP C5 C17 C1 .
MXP O1 C5 . .
MXP C1 C5 C2 .
MXP H1 C1 . .
MXP C2 C1 C3 .
MXP O2 C2 HO2 .
MXP HO2 O2 . .
MXP C3 C2 C6 .
MXP C4 C3 O3 .
MXP O3 C4 . .
MXP C6 C3 C7 .
MXP O4 C6 . .
MXP C7 C6 C8 .
MXP C15 C7 H15 .
MXP H15B C15 . .
MXP H15A C15 . .
MXP H15 C15 . .
MXP C8 C7 C9 .
MXP H8 C8 . .
MXP C9 C8 C10 .
MXP H9 C9 . .
MXP C10 C9 C11 .
MXP C16 C10 H16 .
MXP H16B C16 . .
MXP H16A C16 . .
MXP H16 C16 . .
MXP C11 C10 C12 .
MXP H11 C11 . .
MXP H11A C11 . .
MXP C12 C11 C13 .
MXP H12 C12 . .
MXP H12A C12 . .
MXP C13 C12 C14 .
MXP H13 C13 . .
MXP H13A C13 . .
MXP C14 C13 H14 .
MXP H14B C14 . .
MXP H14A C14 . .
MXP H14 C14 . END
MXP O1 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
MXP O1 C4 deloc 1.370 0.020
MXP O1 C5 single 1.370 0.020
MXP C2 C1 single 1.390 0.020
MXP C1 C5 double 1.390 0.020
MXP C21 N1 single 1.330 0.020
MXP N1 C22 single 1.330 0.020
MXP C3 C2 double 1.487 0.020
MXP O2 C2 single 1.362 0.020
MXP C4 C3 single 1.487 0.020
MXP C6 C3 single 1.500 0.020
MXP O3 C4 deloc 1.250 0.020
MXP C5 C17 single 1.511 0.020
MXP C7 C6 single 1.460 0.020
MXP O4 C6 double 1.220 0.020
MXP C8 C7 double 1.340 0.020
MXP C15 C7 single 1.500 0.020
MXP C9 C8 single 1.460 0.020
MXP C10 C9 double 1.340 0.020
MXP C11 C10 single 1.510 0.020
MXP C16 C10 single 1.500 0.020
MXP C12 C11 single 1.524 0.020
MXP C13 C12 single 1.524 0.020
MXP C14 C13 single 1.513 0.020
MXP C17 C18 single 1.524 0.020
MXP C18 C19 single 1.524 0.020
MXP C19 C20 single 1.510 0.020
MXP C20 C21 double 1.330 0.020
MXP O5 C22 single 1.454 0.020
MXP C22 O6 double 1.220 0.020
MXP C23 O5 single 1.426 0.020
MXP H1 C1 single 1.083 0.020
MXP HN1 N1 single 1.010 0.020
MXP HO2 O2 single 0.967 0.020
MXP H8 C8 single 1.077 0.020
MXP H9 C9 single 1.077 0.020
MXP H11 C11 single 1.092 0.020
MXP H11A C11 single 1.092 0.020
MXP H12 C12 single 1.092 0.020
MXP H12A C12 single 1.092 0.020
MXP H13 C13 single 1.092 0.020
MXP H13A C13 single 1.092 0.020
MXP H14 C14 single 1.059 0.020
MXP H14A C14 single 1.059 0.020
MXP H14B C14 single 1.059 0.020
MXP H15 C15 single 1.059 0.020
MXP H15A C15 single 1.059 0.020
MXP H15B C15 single 1.059 0.020
MXP H16 C16 single 1.059 0.020
MXP H16A C16 single 1.059 0.020
MXP H16B C16 single 1.059 0.020
MXP H17 C17 single 1.092 0.020
MXP H17A C17 single 1.092 0.020
MXP H18 C18 single 1.092 0.020
MXP H18A C18 single 1.092 0.020
MXP H19 C19 single 1.092 0.020
MXP H19A C19 single 1.092 0.020
MXP H20 C20 single 1.077 0.020
MXP H21 C21 single 1.077 0.020
MXP H23 C23 single 1.059 0.020
MXP H23A C23 single 1.059 0.020
MXP H23B C23 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
MXP O6 C22 O5 119.000 3.000
MXP O6 C22 N1 123.000 3.000
MXP O5 C22 N1 118.000 3.000
MXP C22 O5 C23 120.000 3.000
MXP O5 C23 H23B 109.470 3.000
MXP O5 C23 H23A 109.470 3.000
MXP O5 C23 H23 109.470 3.000
MXP H23B C23 H23A 109.470 3.000
MXP H23B C23 H23 109.470 3.000
MXP H23A C23 H23 109.470 3.000
MXP C22 N1 HN1 120.000 3.000
MXP C22 N1 C21 120.000 3.000
MXP HN1 N1 C21 120.000 3.000
MXP N1 C21 H21 120.000 3.000
MXP N1 C21 C20 120.000 3.000
MXP H21 C21 C20 120.000 3.000
MXP C21 C20 H20 120.000 3.000
MXP C21 C20 C19 120.000 3.000
MXP H20 C20 C19 120.000 3.000
MXP C20 C19 H19 109.470 3.000
MXP C20 C19 H19A 109.470 3.000
MXP C20 C19 C18 109.470 3.000
MXP H19 C19 H19A 107.900 3.000
MXP H19 C19 C18 109.470 3.000
MXP H19A C19 C18 109.470 3.000
MXP C19 C18 H18 109.470 3.000
MXP C19 C18 H18A 109.470 3.000
MXP C19 C18 C17 111.000 3.000
MXP H18 C18 H18A 107.900 3.000
MXP H18 C18 C17 109.470 3.000
MXP H18A C18 C17 109.470 3.000
MXP C18 C17 H17 109.470 3.000
MXP C18 C17 H17A 109.470 3.000
MXP C18 C17 C5 109.470 3.000
MXP H17 C17 H17A 107.900 3.000
MXP H17 C17 C5 109.470 3.000
MXP H17A C17 C5 109.470 3.000
MXP C17 C5 O1 120.000 3.000
MXP C17 C5 C1 120.000 3.000
MXP O1 C5 C1 120.000 3.000
MXP C5 O1 C4 120.000 3.000
MXP C5 C1 H1 120.000 3.000
MXP C5 C1 C2 120.000 3.000
MXP H1 C1 C2 120.000 3.000
MXP C1 C2 O2 120.000 3.000
MXP C1 C2 C3 120.000 3.000
MXP O2 C2 C3 120.000 3.000
MXP C2 O2 HO2 109.470 3.000
MXP C2 C3 C4 120.000 3.000
MXP C2 C3 C6 120.000 3.000
MXP C4 C3 C6 120.000 3.000
MXP C3 C4 O3 120.000 3.000
MXP C3 C4 O1 120.000 3.000
MXP O3 C4 O1 120.000 3.000
MXP C3 C6 O4 120.500 3.000
MXP C3 C6 C7 120.000 3.000
MXP O4 C6 C7 120.500 3.000
MXP C6 C7 C15 120.000 3.000
MXP C6 C7 C8 120.000 3.000
MXP C15 C7 C8 120.000 3.000
MXP C7 C15 H15B 109.470 3.000
MXP C7 C15 H15A 109.470 3.000
MXP C7 C15 H15 109.470 3.000
MXP H15B C15 H15A 109.470 3.000
MXP H15B C15 H15 109.470 3.000
MXP H15A C15 H15 109.470 3.000
MXP C7 C8 H8 120.000 3.000
MXP C7 C8 C9 120.000 3.000
MXP H8 C8 C9 120.000 3.000
MXP C8 C9 H9 120.000 3.000
MXP C8 C9 C10 120.000 3.000
MXP H9 C9 C10 120.000 3.000
MXP C9 C10 C16 120.000 3.000
MXP C9 C10 C11 120.000 3.000
MXP C16 C10 C11 120.000 3.000
MXP C10 C16 H16B 109.470 3.000
MXP C10 C16 H16A 109.470 3.000
MXP C10 C16 H16 109.470 3.000
MXP H16B C16 H16A 109.470 3.000
MXP H16B C16 H16 109.470 3.000
MXP H16A C16 H16 109.470 3.000
MXP C10 C11 H11 109.470 3.000
MXP C10 C11 H11A 109.470 3.000
MXP C10 C11 C12 109.470 3.000
MXP H11 C11 H11A 107.900 3.000
MXP H11 C11 C12 109.470 3.000
MXP H11A C11 C12 109.470 3.000
MXP C11 C12 H12 109.470 3.000
MXP C11 C12 H12A 109.470 3.000
MXP C11 C12 C13 111.000 3.000
MXP H12 C12 H12A 107.900 3.000
MXP H12 C12 C13 109.470 3.000
MXP H12A C12 C13 109.470 3.000
MXP C12 C13 H13 109.470 3.000
MXP C12 C13 H13A 109.470 3.000
MXP C12 C13 C14 111.000 3.000
MXP H13 C13 H13A 107.900 3.000
MXP H13 C13 C14 109.470 3.000
MXP H13A C13 C14 109.470 3.000
MXP C13 C14 H14B 109.470 3.000
MXP C13 C14 H14A 109.470 3.000
MXP C13 C14 H14 109.470 3.000
MXP H14B C14 H14A 109.470 3.000
MXP H14B C14 H14 109.470 3.000
MXP H14A C14 H14 109.470 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
MXP var_1 O6 C22 O5 C23 -0.013 20.000 1
MXP var_2 C22 O5 C23 H23 -60.006 20.000 1
MXP CONST_1 O6 C22 N1 C21 0.000 0.000 0
MXP var_3 C22 N1 C21 C20 -179.954 20.000 1
MXP CONST_2 N1 C21 C20 C19 -179.991 0.000 0
MXP var_4 C21 C20 C19 C18 124.959 20.000 1
MXP var_5 C20 C19 C18 C17 -179.996 20.000 3
MXP var_6 C19 C18 C17 C5 -179.981 20.000 3
MXP var_7 C18 C17 C5 C1 94.938 20.000 2
MXP CONST_3 C17 C5 O1 C4 180.000 0.000 0
MXP CONST_4 C5 O1 C4 C3 0.000 0.000 0
MXP CONST_5 C17 C5 C1 C2 180.000 0.000 0
MXP CONST_6 C5 C1 C2 C3 0.000 0.000 0
MXP var_8 C1 C2 O2 HO2 -0.030 20.000 1
MXP CONST_7 C1 C2 C3 C6 180.000 0.000 0
MXP CONST_8 C2 C3 C4 O3 180.000 0.000 0
MXP var_9 C2 C3 C6 C7 113.296 20.000 1
MXP var_10 C3 C6 C7 C8 -175.645 20.000 1
MXP var_11 C6 C7 C15 H15 95.338 20.000 1
MXP CONST_9 C6 C7 C8 C9 -179.993 0.000 0
MXP var_12 C7 C8 C9 C10 -179.997 20.000 1
MXP CONST_10 C8 C9 C10 C11 179.997 0.000 0
MXP var_13 C9 C10 C16 H16 89.968 20.000 1
MXP var_14 C9 C10 C11 C12 95.038 20.000 3
MXP var_15 C10 C11 C12 C13 -179.993 20.000 3
MXP var_16 C11 C12 C13 C14 -179.976 20.000 3
MXP var_17 C12 C13 C14 H14 -60.059 20.000 3
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
MXP plan-1 C1 0.020
MXP plan-1 C2 0.020
MXP plan-1 C5 0.020
MXP plan-1 H1 0.020
MXP plan-1 O1 0.020
MXP plan-1 C3 0.020
MXP plan-1 C4 0.020
MXP plan-1 O2 0.020
MXP plan-1 C6 0.020
MXP plan-1 O3 0.020
MXP plan-1 C17 0.020
MXP plan-2 N1 0.020
MXP plan-2 C21 0.020
MXP plan-2 C22 0.020
MXP plan-2 HN1 0.020
MXP plan-2 H21 0.020
MXP plan-3 C6 0.020
MXP plan-3 C3 0.020
MXP plan-3 C7 0.020
MXP plan-3 O4 0.020
MXP plan-4 C7 0.020
MXP plan-4 C6 0.020
MXP plan-4 C8 0.020
MXP plan-4 C15 0.020
MXP plan-4 C9 0.020
MXP plan-4 H8 0.020
MXP plan-4 H9 0.020
MXP plan-5 C9 0.020
MXP plan-5 C8 0.020
MXP plan-5 C10 0.020
MXP plan-5 H9 0.020
MXP plan-5 C11 0.020
MXP plan-5 C16 0.020
MXP plan-5 H8 0.020
MXP plan-6 C20 0.020
MXP plan-6 C19 0.020
MXP plan-6 C21 0.020
MXP plan-6 H20 0.020
MXP plan-6 N1 0.020
MXP plan-6 H21 0.020
MXP plan-6 HN1 0.020
MXP plan-7 C22 0.020
MXP plan-7 N1 0.020
MXP plan-7 O5 0.020
MXP plan-7 O6 0.020
MXP plan-7 HN1 0.020
# ------------------------------------------------------
|
