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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
POF POF '"(4aS,4bR,10bS,12aS)-12a-methyl-1,3-' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POF
#
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
POF O5 O O 0.000 0.000 0.000 0.000
POF C18 C C 0.000 -1.002 0.677 -0.092
POF N2 N N 0.000 -0.978 1.958 0.311
POF C19 C CH2 0.000 0.277 2.508 0.830
POF H19 H H 0.000 0.322 3.578 0.615
POF H19A H H 0.000 1.120 2.006 0.351
POF C20 C CR6 0.000 0.342 2.291 2.319
POF C24 C CR16 0.000 -0.156 3.245 3.187
POF H24 H H 0.000 -0.591 4.154 2.792
POF N3 N NRD6 0.000 -0.106 3.059 4.492
POF C23 C CR16 0.000 0.424 1.972 5.019
POF H23 H H 0.000 0.450 1.858 6.096
POF C22 C CR16 0.000 0.946 0.979 4.214
POF H22 H H 0.000 1.380 0.089 4.652
POF C21 C CR16 0.000 0.907 1.136 2.837
POF H21 H H 0.000 1.309 0.374 2.181
POF C17 C C 0.000 -2.055 2.756 0.257
POF C16 C CH2 0.000 -3.381 2.254 -0.253
POF H16 H H 0.000 -3.462 2.448 -1.325
POF H16A H H 0.000 -4.194 2.762 0.270
POF C11 C CH1 0.000 -3.471 0.748 0.002
POF H11 H H 0.000 -3.464 0.552 1.084
POF C9 C CH1 0.000 -4.739 0.171 -0.620
POF H9 H H 0.000 -4.724 0.335 -1.706
POF C8 C CH2 0.000 -5.989 0.819 -0.021
POF H8 H H 0.000 -5.904 1.907 -0.064
POF H8A H H 0.000 -6.112 0.505 1.017
POF C7 C CH2 0.000 -7.199 0.368 -0.839
POF H7 H H 0.000 -7.162 0.859 -1.814
POF H7A H H 0.000 -8.106 0.672 -0.314
POF C3 C CR6 0.000 -7.203 -1.126 -1.028
POF C2 C CR16 0.000 -8.385 -1.719 -1.450
POF H2 H H 0.000 -9.264 -1.107 -1.614
POF O4 O O 0.000 -1.960 3.907 0.627
POF C12 C CT 0.000 -2.258 0.074 -0.656
POF C15 C CH3 0.000 -2.296 0.327 -2.165
POF H15B H H 0.000 -1.461 -0.136 -2.623
POF H15A H H 0.000 -3.188 -0.077 -2.570
POF H15 H H 0.000 -2.266 1.369 -2.351
POF C13 C CH2 0.000 -2.301 -1.430 -0.394
POF H13 H H 0.000 -2.269 -1.611 0.682
POF H13A H H 0.000 -1.439 -1.904 -0.867
POF C14 C CH2 0.000 -3.593 -2.017 -0.975
POF H14 H H 0.000 -3.633 -3.089 -0.770
POF H14A H H 0.000 -3.617 -1.852 -2.054
POF C10 C CH1 0.000 -4.791 -1.328 -0.327
POF H10 H H 0.000 -4.730 -1.473 0.761
POF C4 C CR6 0.000 -6.088 -1.910 -0.813
POF C5 C CR16 0.000 -6.153 -3.279 -1.033
POF H5 H H 0.000 -5.272 -3.889 -0.875
POF C6 C CR16 0.000 -7.326 -3.869 -1.451
POF H6 H H 0.000 -7.370 -4.939 -1.611
POF C1 C CR6 0.000 -8.451 -3.085 -1.665
POF O3 O O2 0.000 -9.612 -3.656 -2.077
POF S1 S ST 0.000 -9.765 -3.726 -3.591
POF O1 O OS 0.000 -9.230 -2.514 -4.104
POF O2 O OS 0.000 -11.096 -4.155 -3.840
POF N1 N NH2 0.000 -8.774 -4.939 -4.127
POF HN1A H H 0.000 -8.900 -5.898 -3.805
POF HN1 H H 0.000 -8.022 -4.747 -4.787
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
POF O5 n/a C18 START
POF C18 O5 C12 .
POF N2 C18 C17 .
POF C19 N2 C20 .
POF H19 C19 . .
POF H19A C19 . .
POF C20 C19 C24 .
POF C24 C20 N3 .
POF H24 C24 . .
POF N3 C24 C23 .
POF C23 N3 C22 .
POF H23 C23 . .
POF C22 C23 C21 .
POF H22 C22 . .
POF C21 C22 H21 .
POF H21 C21 . .
POF C17 N2 O4 .
POF C16 C17 C11 .
POF H16 C16 . .
POF H16A C16 . .
POF C11 C16 C9 .
POF H11 C11 . .
POF C9 C11 C8 .
POF H9 C9 . .
POF C8 C9 C7 .
POF H8 C8 . .
POF H8A C8 . .
POF C7 C8 C3 .
POF H7 C7 . .
POF H7A C7 . .
POF C3 C7 C2 .
POF C2 C3 H2 .
POF H2 C2 . .
POF O4 C17 . .
POF C12 C18 C13 .
POF C15 C12 H15 .
POF H15B C15 . .
POF H15A C15 . .
POF H15 C15 . .
POF C13 C12 C14 .
POF H13 C13 . .
POF H13A C13 . .
POF C14 C13 C10 .
POF H14 C14 . .
POF H14A C14 . .
POF C10 C14 C4 .
POF H10 C10 . .
POF C4 C10 C5 .
POF C5 C4 C6 .
POF H5 C5 . .
POF C6 C5 C1 .
POF H6 C6 . .
POF C1 C6 O3 .
POF O3 C1 S1 .
POF S1 O3 N1 .
POF O1 S1 . .
POF O2 S1 . .
POF N1 S1 HN1 .
POF HN1A N1 . .
POF HN1 N1 . END
POF C1 C2 . ADD
POF C3 C4 . ADD
POF C9 C10 . ADD
POF C11 C12 . ADD
POF C20 C21 . 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
POF O1 S1 double 1.436 0.020
POF O3 C1 single 1.370 0.020
POF S1 O3 single 1.535 0.020
POF O4 C17 double 1.220 0.020
POF O2 S1 double 1.436 0.020
POF C1 C2 double 1.390 0.020
POF C1 C6 single 1.390 0.020
POF C2 C3 single 1.390 0.020
POF N1 S1 single 1.600 0.020
POF C3 C4 double 1.487 0.020
POF C3 C7 single 1.511 0.020
POF C5 C4 single 1.390 0.020
POF C4 C10 single 1.480 0.020
POF C6 C5 double 1.390 0.020
POF C7 C8 single 1.524 0.020
POF C8 C9 single 1.524 0.020
POF C9 C10 single 1.524 0.020
POF C9 C11 single 1.524 0.020
POF C10 C14 single 1.524 0.020
POF C11 C12 single 1.524 0.020
POF C11 C16 single 1.524 0.020
POF C13 C12 single 1.524 0.020
POF C15 C12 single 1.524 0.020
POF C12 C18 single 1.507 0.020
POF C14 C13 single 1.524 0.020
POF C16 C17 single 1.510 0.020
POF C17 N2 single 1.330 0.020
POF N2 C18 single 1.330 0.020
POF C19 N2 single 1.455 0.020
POF C18 O5 double 1.220 0.020
POF C20 C19 single 1.511 0.020
POF C20 C21 double 1.390 0.020
POF C24 C20 single 1.390 0.020
POF C21 C22 single 1.390 0.020
POF C22 C23 double 1.390 0.020
POF C23 N3 single 1.337 0.020
POF N3 C24 double 1.337 0.020
POF H2 C2 single 1.083 0.020
POF HN1 N1 single 1.010 0.020
POF HN1A N1 single 1.010 0.020
POF H5 C5 single 1.083 0.020
POF H6 C6 single 1.083 0.020
POF H7 C7 single 1.092 0.020
POF H7A C7 single 1.092 0.020
POF H8 C8 single 1.092 0.020
POF H8A C8 single 1.092 0.020
POF H9 C9 single 1.099 0.020
POF H10 C10 single 1.099 0.020
POF H11 C11 single 1.099 0.020
POF H13 C13 single 1.092 0.020
POF H13A C13 single 1.092 0.020
POF H14 C14 single 1.092 0.020
POF H14A C14 single 1.092 0.020
POF H15 C15 single 1.059 0.020
POF H15A C15 single 1.059 0.020
POF H15B C15 single 1.059 0.020
POF H16 C16 single 1.092 0.020
POF H16A C16 single 1.092 0.020
POF H19 C19 single 1.092 0.020
POF H19A C19 single 1.092 0.020
POF H21 C21 single 1.083 0.020
POF H22 C22 single 1.083 0.020
POF H23 C23 single 1.083 0.020
POF H24 C24 single 1.083 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
POF O5 C18 N2 123.000 3.000
POF O5 C18 C12 120.500 3.000
POF N2 C18 C12 116.500 3.000
POF C18 N2 C19 127.000 3.000
POF C18 N2 C17 120.000 3.000
POF C19 N2 C17 127.000 3.000
POF N2 C19 H19 109.470 3.000
POF N2 C19 H19A 109.470 3.000
POF N2 C19 C20 109.470 3.000
POF H19 C19 H19A 107.900 3.000
POF H19 C19 C20 109.470 3.000
POF H19A C19 C20 109.470 3.000
POF C19 C20 C24 120.000 3.000
POF C19 C20 C21 120.000 3.000
POF C24 C20 C21 120.000 3.000
POF C20 C24 H24 120.000 3.000
POF C20 C24 N3 120.000 3.000
POF H24 C24 N3 120.000 3.000
POF C24 N3 C23 120.000 3.000
POF N3 C23 H23 120.000 3.000
POF N3 C23 C22 120.000 3.000
POF H23 C23 C22 120.000 3.000
POF C23 C22 H22 120.000 3.000
POF C23 C22 C21 120.000 3.000
POF H22 C22 C21 120.000 3.000
POF C22 C21 H21 120.000 3.000
POF C22 C21 C20 120.000 3.000
POF H21 C21 C20 120.000 3.000
POF N2 C17 C16 116.500 3.000
POF N2 C17 O4 123.000 3.000
POF C16 C17 O4 120.500 3.000
POF C17 C16 H16 109.470 3.000
POF C17 C16 H16A 109.470 3.000
POF C17 C16 C11 109.470 3.000
POF H16 C16 H16A 107.900 3.000
POF H16 C16 C11 109.470 3.000
POF H16A C16 C11 109.470 3.000
POF C16 C11 H11 108.340 3.000
POF C16 C11 C9 111.000 3.000
POF C16 C11 C12 111.000 3.000
POF H11 C11 C9 108.340 3.000
POF H11 C11 C12 108.340 3.000
POF C9 C11 C12 111.000 3.000
POF C11 C9 H9 108.340 3.000
POF C11 C9 C8 111.000 3.000
POF C11 C9 C10 111.000 3.000
POF H9 C9 C8 108.340 3.000
POF H9 C9 C10 108.340 3.000
POF C8 C9 C10 111.000 3.000
POF C9 C8 H8 109.470 3.000
POF C9 C8 H8A 109.470 3.000
POF C9 C8 C7 111.000 3.000
POF H8 C8 H8A 107.900 3.000
POF H8 C8 C7 109.470 3.000
POF H8A C8 C7 109.470 3.000
POF C8 C7 H7 109.470 3.000
POF C8 C7 H7A 109.470 3.000
POF C8 C7 C3 109.470 3.000
POF H7 C7 H7A 107.900 3.000
POF H7 C7 C3 109.470 3.000
POF H7A C7 C3 109.470 3.000
POF C7 C3 C2 120.000 3.000
POF C7 C3 C4 120.000 3.000
POF C2 C3 C4 120.000 3.000
POF C3 C2 H2 120.000 3.000
POF C3 C2 C1 120.000 3.000
POF H2 C2 C1 120.000 3.000
POF C18 C12 C15 109.470 3.000
POF C18 C12 C13 109.470 3.000
POF C18 C12 C11 109.470 3.000
POF C15 C12 C13 111.000 3.000
POF C15 C12 C11 111.000 3.000
POF C13 C12 C11 111.000 3.000
POF C12 C15 H15B 109.470 3.000
POF C12 C15 H15A 109.470 3.000
POF C12 C15 H15 109.470 3.000
POF H15B C15 H15A 109.470 3.000
POF H15B C15 H15 109.470 3.000
POF H15A C15 H15 109.470 3.000
POF C12 C13 H13 109.470 3.000
POF C12 C13 H13A 109.470 3.000
POF C12 C13 C14 111.000 3.000
POF H13 C13 H13A 107.900 3.000
POF H13 C13 C14 109.470 3.000
POF H13A C13 C14 109.470 3.000
POF C13 C14 H14 109.470 3.000
POF C13 C14 H14A 109.470 3.000
POF C13 C14 C10 111.000 3.000
POF H14 C14 H14A 107.900 3.000
POF H14 C14 C10 109.470 3.000
POF H14A C14 C10 109.470 3.000
POF C14 C10 H10 108.340 3.000
POF C14 C10 C4 109.470 3.000
POF C14 C10 C9 111.000 3.000
POF H10 C10 C4 109.470 3.000
POF H10 C10 C9 108.340 3.000
POF C4 C10 C9 109.470 3.000
POF C10 C4 C5 120.000 3.000
POF C10 C4 C3 120.000 3.000
POF C5 C4 C3 120.000 3.000
POF C4 C5 H5 120.000 3.000
POF C4 C5 C6 120.000 3.000
POF H5 C5 C6 120.000 3.000
POF C5 C6 H6 120.000 3.000
POF C5 C6 C1 120.000 3.000
POF H6 C6 C1 120.000 3.000
POF C6 C1 O3 120.000 3.000
POF C6 C1 C2 120.000 3.000
POF O3 C1 C2 120.000 3.000
POF C1 O3 S1 120.000 3.000
POF O3 S1 O1 109.500 3.000
POF O3 S1 O2 109.500 3.000
POF O3 S1 N1 109.500 3.000
POF O1 S1 O2 109.500 3.000
POF O1 S1 N1 109.500 3.000
POF O2 S1 N1 109.500 3.000
POF S1 N1 HN1A 120.000 3.000
POF S1 N1 HN1 120.000 3.000
POF HN1A N1 HN1 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
POF CONST_1 O5 C18 N2 C17 180.000 0.000 0
POF var_1 C18 N2 C19 C20 -90.012 20.000 1
POF var_2 N2 C19 C20 C24 -90.304 20.000 2
POF CONST_2 C19 C20 C21 C22 180.000 0.000 0
POF CONST_3 C19 C20 C24 N3 180.000 0.000 0
POF CONST_4 C20 C24 N3 C23 0.000 0.000 0
POF CONST_5 C24 N3 C23 C22 0.000 0.000 0
POF CONST_6 N3 C23 C22 C21 0.000 0.000 0
POF CONST_7 C23 C22 C21 C20 0.000 0.000 0
POF CONST_8 C18 N2 C17 O4 180.000 0.000 0
POF var_3 N2 C17 C16 C11 30.000 20.000 3
POF var_4 C17 C16 C11 C9 180.000 20.000 3
POF var_5 C16 C11 C12 C18 60.000 20.000 1
POF var_6 C16 C11 C9 C8 -60.000 20.000 3
POF var_7 C11 C9 C10 C14 -60.000 20.000 3
POF var_8 C11 C9 C8 C7 180.000 20.000 3
POF var_9 C9 C8 C7 C3 60.000 20.000 3
POF var_10 C8 C7 C3 C2 150.000 20.000 2
POF CONST_9 C7 C3 C4 C10 0.000 0.000 0
POF CONST_10 C7 C3 C2 C1 180.000 0.000 0
POF var_11 O5 C18 C12 C13 30.000 20.000 1
POF var_12 C18 C12 C15 H15 -58.860 20.000 1
POF var_13 C18 C12 C13 C14 180.000 20.000 1
POF var_14 C12 C13 C14 C10 -60.000 20.000 3
POF var_15 C13 C14 C10 C4 180.000 20.000 3
POF var_16 C14 C10 C4 C5 30.000 20.000 1
POF CONST_11 C10 C4 C5 C6 180.000 0.000 0
POF CONST_12 C4 C5 C6 C1 0.000 0.000 0
POF CONST_13 C5 C6 C1 O3 180.000 0.000 0
POF CONST_14 C6 C1 C2 C3 0.000 0.000 0
POF var_17 C6 C1 O3 S1 -90.329 20.000 1
POF var_18 C1 O3 S1 N1 75.032 20.000 1
POF var_19 O3 S1 N1 HN1 -119.988 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
POF chir_01 S1 O1 O3 O2 negativ
POF chir_02 C9 C8 C10 C11 positiv
POF chir_03 C10 C4 C9 C14 positiv
POF chir_04 C11 C9 C12 C16 negativ
POF chir_05 C12 C11 C13 C15 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
POF plan-1 C1 0.020
POF plan-1 O3 0.020
POF plan-1 C2 0.020
POF plan-1 C6 0.020
POF plan-1 C3 0.020
POF plan-1 C4 0.020
POF plan-1 C5 0.020
POF plan-1 H2 0.020
POF plan-1 C7 0.020
POF plan-1 C10 0.020
POF plan-1 H5 0.020
POF plan-1 H6 0.020
POF plan-2 N1 0.020
POF plan-2 S1 0.020
POF plan-2 HN1 0.020
POF plan-2 HN1A 0.020
POF plan-3 C17 0.020
POF plan-3 O4 0.020
POF plan-3 C16 0.020
POF plan-3 N2 0.020
POF plan-4 N2 0.020
POF plan-4 C17 0.020
POF plan-4 C18 0.020
POF plan-4 C19 0.020
POF plan-5 C18 0.020
POF plan-5 C12 0.020
POF plan-5 N2 0.020
POF plan-5 O5 0.020
POF plan-6 C20 0.020
POF plan-6 C19 0.020
POF plan-6 C21 0.020
POF plan-6 C24 0.020
POF plan-6 C22 0.020
POF plan-6 C23 0.020
POF plan-6 N3 0.020
POF plan-6 H21 0.020
POF plan-6 H22 0.020
POF plan-6 H23 0.020
POF plan-6 H24 0.020
# ------------------------------------------------------
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