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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
JZB JZB '"(5E,9E,11E)-13-chloro-14,16-dihydro' non-polymer 62 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZB
#
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
JZB O6 O O 0.000 0.000 0.000 0.000
JZB C19 C C 0.000 -0.351 -1.160 0.056
JZB N2 N N 0.000 0.436 -2.074 0.656
JZB C24 C CH2 0.000 0.021 -3.481 0.736
JZB H24 H H 0.000 0.692 -4.097 0.134
JZB H24A H H 0.000 -1.000 -3.585 0.363
JZB C23 C CH2 0.000 0.081 -3.935 2.195
JZB H23 H H 0.000 -0.130 -5.005 2.252
JZB H23A H H 0.000 -0.662 -3.387 2.778
JZB C22 C CH2 0.000 1.478 -3.657 2.756
JZB H22 H H 0.000 2.221 -4.190 2.159
JZB H22A H H 0.000 1.529 -4.002 3.791
JZB C21 C CH2 0.000 1.761 -2.154 2.703
JZB H21 H H 0.000 2.748 -1.954 3.126
JZB H21A H H 0.000 1.004 -1.619 3.280
JZB C20 C CH2 0.000 1.723 -1.683 1.247
JZB H20A H H 0.000 2.538 -2.146 0.687
JZB H20 H H 0.000 1.827 -0.596 1.207
JZB C18 C CH2 0.000 -1.669 -1.577 -0.544
JZB H18 H H 0.000 -2.304 -2.004 0.234
JZB H18A H H 0.000 -1.494 -2.325 -1.320
JZB O5 O O2 0.000 -2.314 -0.438 -1.116
JZB N1 N N 0.000 -3.568 -0.723 -1.711
JZB C9 C C 0.000 -4.253 0.226 -2.265
JZB C7 C CH2 0.000 -3.721 1.637 -2.278
JZB H7 H H 0.000 -4.552 2.336 -2.389
JZB H7A H H 0.000 -3.033 1.755 -3.118
JZB C4 C CR6 0.000 -2.995 1.917 -0.989
JZB C5 C CR6 0.000 -3.685 1.899 0.230
JZB C8 C C 0.000 -5.120 1.573 0.279
JZB O2 O O -0.500 -5.742 1.292 -0.770
JZB C6 C CR6 0.000 -2.997 2.185 1.420
JZB O4 O OH1 0.000 -3.661 2.193 2.603
JZB HO4 H H 0.000 -4.000 3.082 2.775
JZB C1 C CR16 0.000 -1.642 2.458 1.384
JZB H1 H H 0.000 -1.109 2.670 2.302
JZB C3 C CR6 0.000 -1.646 2.195 -1.011
JZB C2 C CR6 0.000 -0.963 2.462 0.174
JZB O3 O OH1 0.000 0.368 2.726 0.144
JZB HO3 H H 0.000 0.862 1.900 0.234
JZB CL CL CL 0.000 -0.792 2.214 -2.522
JZB C10 C C1 0.000 -5.554 -0.066 -2.883
JZB H10 H H 0.000 -6.120 0.726 -3.344
JZB C16 C C1 0.000 -6.033 -1.306 -2.875
JZB H16 H H 0.000 -5.465 -2.100 -2.420
JZB C17 C CH2 0.000 -7.370 -1.602 -3.504
JZB H17 H H 0.000 -7.402 -2.646 -3.821
JZB H17A H H 0.000 -7.517 -0.955 -4.371
JZB C15 C CH2 0.000 -8.479 -1.344 -2.480
JZB H15 H H 0.000 -8.466 -2.129 -1.721
JZB H15A H H 0.000 -9.448 -1.342 -2.983
JZB C14 C C1 0.000 -8.249 -0.006 -1.825
JZB H14 H H 0.000 -8.282 0.894 -2.417
JZB C13 C C1 0.000 -8.008 0.067 -0.539
JZB H13 H H 0.000 -7.984 -0.829 0.057
JZB C12 C CH2 0.000 -7.766 1.409 0.103
JZB H12 H H 0.000 -8.714 1.945 0.195
JZB H12A H H 0.000 -7.080 1.990 -0.517
JZB C11 C CH2 0.000 -7.157 1.208 1.490
JZB H11A H H 0.000 -7.243 0.165 1.804
JZB H11 H H 0.000 -7.645 1.850 2.226
JZB O1 O O2 -0.500 -5.710 1.580 1.382
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
JZB O6 n/a C19 START
JZB C19 O6 C18 .
JZB N2 C19 C24 .
JZB C24 N2 C23 .
JZB H24 C24 . .
JZB H24A C24 . .
JZB C23 C24 C22 .
JZB H23 C23 . .
JZB H23A C23 . .
JZB C22 C23 C21 .
JZB H22 C22 . .
JZB H22A C22 . .
JZB C21 C22 C20 .
JZB H21 C21 . .
JZB H21A C21 . .
JZB C20 C21 H20 .
JZB H20A C20 . .
JZB H20 C20 . .
JZB C18 C19 O5 .
JZB H18 C18 . .
JZB H18A C18 . .
JZB O5 C18 N1 .
JZB N1 O5 C9 .
JZB C9 N1 C10 .
JZB C7 C9 C4 .
JZB H7 C7 . .
JZB H7A C7 . .
JZB C4 C7 C3 .
JZB C5 C4 C6 .
JZB C8 C5 O2 .
JZB O2 C8 . .
JZB C6 C5 C1 .
JZB O4 C6 HO4 .
JZB HO4 O4 . .
JZB C1 C6 H1 .
JZB H1 C1 . .
JZB C3 C4 CL .
JZB C2 C3 O3 .
JZB O3 C2 HO3 .
JZB HO3 O3 . .
JZB CL C3 . .
JZB C10 C9 C16 .
JZB H10 C10 . .
JZB C16 C10 C17 .
JZB H16 C16 . .
JZB C17 C16 C15 .
JZB H17 C17 . .
JZB H17A C17 . .
JZB C15 C17 C14 .
JZB H15 C15 . .
JZB H15A C15 . .
JZB C14 C15 C13 .
JZB H14 C14 . .
JZB C13 C14 C12 .
JZB H13 C13 . .
JZB C12 C13 C11 .
JZB H12 C12 . .
JZB H12A C12 . .
JZB C11 C12 O1 .
JZB H11A C11 . .
JZB H11 C11 . .
JZB O1 C11 . END
JZB C1 C2 . ADD
JZB O1 C8 . ADD
JZB N2 C20 . 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
JZB CL C3 single 1.795 0.020
JZB C1 C2 double 1.390 0.020
JZB C1 C6 single 1.390 0.020
JZB N1 O5 single 1.255 0.020
JZB C9 N1 double 1.260 0.020
JZB O1 C8 deloc 1.454 0.020
JZB O1 C11 single 1.426 0.020
JZB C2 C3 single 1.487 0.020
JZB O3 C2 single 1.362 0.020
JZB N2 C19 single 1.330 0.020
JZB N2 C20 single 1.455 0.020
JZB C24 N2 single 1.455 0.020
JZB O2 C8 deloc 1.220 0.020
JZB C3 C4 double 1.487 0.020
JZB C5 C4 single 1.487 0.020
JZB C4 C7 single 1.511 0.020
JZB O4 C6 single 1.362 0.020
JZB C6 C5 double 1.487 0.020
JZB C8 C5 single 1.500 0.020
JZB O5 C18 single 1.426 0.020
JZB C19 O6 double 1.220 0.020
JZB C7 C9 single 1.510 0.020
JZB C10 C9 single 1.475 0.020
JZB C16 C10 double 1.330 0.020
JZB C11 C12 single 1.524 0.020
JZB C12 C13 single 1.510 0.020
JZB C13 C14 double 1.330 0.020
JZB C14 C15 single 1.510 0.020
JZB C15 C17 single 1.524 0.020
JZB C17 C16 single 1.510 0.020
JZB C18 C19 single 1.510 0.020
JZB C20 C21 single 1.524 0.020
JZB C21 C22 single 1.524 0.020
JZB C22 C23 single 1.524 0.020
JZB C23 C24 single 1.524 0.020
JZB H1 C1 single 1.083 0.020
JZB HO3 O3 single 0.967 0.020
JZB HO4 O4 single 0.967 0.020
JZB H7 C7 single 1.092 0.020
JZB H7A C7 single 1.092 0.020
JZB H10 C10 single 1.077 0.020
JZB H11 C11 single 1.092 0.020
JZB H11A C11 single 1.092 0.020
JZB H12 C12 single 1.092 0.020
JZB H12A C12 single 1.092 0.020
JZB H13 C13 single 1.077 0.020
JZB H14 C14 single 1.077 0.020
JZB H15 C15 single 1.092 0.020
JZB H15A C15 single 1.092 0.020
JZB H16 C16 single 1.077 0.020
JZB H17 C17 single 1.092 0.020
JZB H17A C17 single 1.092 0.020
JZB H18 C18 single 1.092 0.020
JZB H18A C18 single 1.092 0.020
JZB H20 C20 single 1.092 0.020
JZB H20A C20 single 1.092 0.020
JZB H21 C21 single 1.092 0.020
JZB H21A C21 single 1.092 0.020
JZB H22 C22 single 1.092 0.020
JZB H22A C22 single 1.092 0.020
JZB H23 C23 single 1.092 0.020
JZB H23A C23 single 1.092 0.020
JZB H24 C24 single 1.092 0.020
JZB H24A C24 single 1.092 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
JZB O6 C19 N2 123.000 3.000
JZB O6 C19 C18 120.500 3.000
JZB N2 C19 C18 116.500 3.000
JZB C19 N2 C24 127.000 3.000
JZB C19 N2 C20 127.000 3.000
JZB C24 N2 C20 120.000 3.000
JZB N2 C24 H24 109.470 3.000
JZB N2 C24 H24A 109.470 3.000
JZB N2 C24 C23 105.000 3.000
JZB H24 C24 H24A 107.900 3.000
JZB H24 C24 C23 109.470 3.000
JZB H24A C24 C23 109.470 3.000
JZB C24 C23 H23 109.470 3.000
JZB C24 C23 H23A 109.470 3.000
JZB C24 C23 C22 111.000 3.000
JZB H23 C23 H23A 107.900 3.000
JZB H23 C23 C22 109.470 3.000
JZB H23A C23 C22 109.470 3.000
JZB C23 C22 H22 109.470 3.000
JZB C23 C22 H22A 109.470 3.000
JZB C23 C22 C21 111.000 3.000
JZB H22 C22 H22A 107.900 3.000
JZB H22 C22 C21 109.470 3.000
JZB H22A C22 C21 109.470 3.000
JZB C22 C21 H21 109.470 3.000
JZB C22 C21 H21A 109.470 3.000
JZB C22 C21 C20 111.000 3.000
JZB H21 C21 H21A 107.900 3.000
JZB H21 C21 C20 109.470 3.000
JZB H21A C21 C20 109.470 3.000
JZB C21 C20 H20A 109.470 3.000
JZB C21 C20 H20 109.470 3.000
JZB C21 C20 N2 105.000 3.000
JZB H20A C20 H20 107.900 3.000
JZB H20A C20 N2 109.470 3.000
JZB H20 C20 N2 109.470 3.000
JZB C19 C18 H18 109.470 3.000
JZB C19 C18 H18A 109.470 3.000
JZB C19 C18 O5 109.470 3.000
JZB H18 C18 H18A 107.900 3.000
JZB H18 C18 O5 109.470 3.000
JZB H18A C18 O5 109.470 3.000
JZB C18 O5 N1 120.000 3.000
JZB O5 N1 C9 120.000 3.000
JZB N1 C9 C7 116.500 3.000
JZB N1 C9 C10 116.500 3.000
JZB C7 C9 C10 120.000 3.000
JZB C9 C7 H7 109.470 3.000
JZB C9 C7 H7A 109.470 3.000
JZB C9 C7 C4 109.470 3.000
JZB H7 C7 H7A 107.900 3.000
JZB H7 C7 C4 109.470 3.000
JZB H7A C7 C4 109.470 3.000
JZB C7 C4 C5 120.000 3.000
JZB C7 C4 C3 120.000 3.000
JZB C5 C4 C3 120.000 3.000
JZB C4 C5 C8 120.000 3.000
JZB C4 C5 C6 120.000 3.000
JZB C8 C5 C6 120.000 3.000
JZB C5 C8 O2 120.500 3.000
JZB C5 C8 O1 120.000 3.000
JZB O2 C8 O1 119.000 3.000
JZB C5 C6 O4 120.000 3.000
JZB C5 C6 C1 120.000 3.000
JZB O4 C6 C1 120.000 3.000
JZB C6 O4 HO4 109.470 3.000
JZB C6 C1 H1 120.000 3.000
JZB C6 C1 C2 120.000 3.000
JZB H1 C1 C2 120.000 3.000
JZB C4 C3 C2 120.000 3.000
JZB C4 C3 CL 120.000 3.000
JZB C2 C3 CL 120.000 3.000
JZB C3 C2 O3 120.000 3.000
JZB C3 C2 C1 120.000 3.000
JZB O3 C2 C1 120.000 3.000
JZB C2 O3 HO3 109.470 3.000
JZB C9 C10 H10 120.000 3.000
JZB C9 C10 C16 120.000 3.000
JZB H10 C10 C16 120.000 3.000
JZB C10 C16 H16 120.000 3.000
JZB C10 C16 C17 120.000 3.000
JZB H16 C16 C17 120.000 3.000
JZB C16 C17 H17 109.470 3.000
JZB C16 C17 H17A 109.470 3.000
JZB C16 C17 C15 109.470 3.000
JZB H17 C17 H17A 107.900 3.000
JZB H17 C17 C15 109.470 3.000
JZB H17A C17 C15 109.470 3.000
JZB C17 C15 H15 109.470 3.000
JZB C17 C15 H15A 109.470 3.000
JZB C17 C15 C14 109.470 3.000
JZB H15 C15 H15A 107.900 3.000
JZB H15 C15 C14 109.470 3.000
JZB H15A C15 C14 109.470 3.000
JZB C15 C14 H14 120.000 3.000
JZB C15 C14 C13 120.000 3.000
JZB H14 C14 C13 120.000 3.000
JZB C14 C13 H13 120.000 3.000
JZB C14 C13 C12 120.000 3.000
JZB H13 C13 C12 120.000 3.000
JZB C13 C12 H12 109.470 3.000
JZB C13 C12 H12A 109.470 3.000
JZB C13 C12 C11 109.470 3.000
JZB H12 C12 H12A 107.900 3.000
JZB H12 C12 C11 109.470 3.000
JZB H12A C12 C11 109.470 3.000
JZB C12 C11 H11A 109.470 3.000
JZB C12 C11 H11 109.470 3.000
JZB C12 C11 O1 109.470 3.000
JZB H11A C11 H11 107.900 3.000
JZB H11A C11 O1 109.470 3.000
JZB H11 C11 O1 109.470 3.000
JZB C11 O1 C8 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
JZB CONST_1 O6 C19 N2 C24 180.000 0.000 0
JZB var_1 C19 N2 C20 C21 120.000 20.000 1
JZB var_2 C19 N2 C24 C23 -120.000 20.000 1
JZB var_3 N2 C24 C23 C22 -60.000 20.000 3
JZB var_4 C24 C23 C22 C21 60.000 20.000 3
JZB var_5 C23 C22 C21 C20 -60.000 20.000 3
JZB var_6 C22 C21 C20 N2 60.000 20.000 3
JZB var_7 O6 C19 C18 O5 0.024 20.000 3
JZB var_8 C19 C18 O5 N1 179.974 20.000 1
JZB var_9 C18 O5 N1 C9 179.990 20.000 1
JZB CONST_2 O5 N1 C9 C10 180.000 0.000 0
JZB var_10 N1 C9 C7 C4 -36.592 20.000 3
JZB var_11 C9 C7 C4 C3 116.723 20.000 2
JZB CONST_3 C7 C4 C5 C6 180.000 0.000 0
JZB var_12 C4 C5 C8 O2 0.779 20.000 1
JZB CONST_4 C4 C5 C6 C1 0.000 0.000 0
JZB var_13 C5 C6 O4 HO4 -90.044 20.000 1
JZB CONST_5 C5 C6 C1 C2 0.000 0.000 0
JZB CONST_6 C6 C1 C2 C3 0.000 0.000 0
JZB CONST_7 C7 C4 C3 CL 0.000 0.000 0
JZB CONST_8 C4 C3 C2 O3 180.000 0.000 0
JZB var_14 C3 C2 O3 HO3 -90.005 20.000 1
JZB var_15 N1 C9 C10 C16 0.102 20.000 1
JZB CONST_9 C9 C10 C16 C17 179.668 0.000 0
JZB var_16 C10 C16 C17 C15 -85.941 20.000 1
JZB var_17 C16 C17 C15 C14 47.680 20.000 3
JZB var_18 C17 C15 C14 C13 -116.723 20.000 1
JZB CONST_10 C15 C14 C13 C12 179.426 0.000 0
JZB var_19 C14 C13 C12 C11 -165.165 20.000 1
JZB var_20 C13 C12 C11 O1 106.064 20.000 3
JZB var_21 C12 C11 O1 C8 -21.983 20.000 1
JZB var_22 C11 O1 C8 C5 -177.809 20.000 1
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
JZB plan-1 C1 0.020
JZB plan-1 C2 0.020
JZB plan-1 C6 0.020
JZB plan-1 H1 0.020
JZB plan-1 C3 0.020
JZB plan-1 C4 0.020
JZB plan-1 C5 0.020
JZB plan-1 O3 0.020
JZB plan-1 CL 0.020
JZB plan-1 C7 0.020
JZB plan-1 C8 0.020
JZB plan-1 O4 0.020
JZB plan-2 N1 0.020
JZB plan-2 O5 0.020
JZB plan-2 C9 0.020
JZB plan-2 C7 0.020
JZB plan-2 C10 0.020
JZB plan-2 H10 0.020
JZB plan-3 N2 0.020
JZB plan-3 C19 0.020
JZB plan-3 C20 0.020
JZB plan-3 C24 0.020
JZB plan-4 C8 0.020
JZB plan-4 O1 0.020
JZB plan-4 O2 0.020
JZB plan-4 C5 0.020
JZB plan-5 C10 0.020
JZB plan-5 C9 0.020
JZB plan-5 C16 0.020
JZB plan-5 H10 0.020
JZB plan-5 C17 0.020
JZB plan-5 H16 0.020
JZB plan-6 C13 0.020
JZB plan-6 C12 0.020
JZB plan-6 C14 0.020
JZB plan-6 H13 0.020
JZB plan-6 C15 0.020
JZB plan-6 H14 0.020
JZB plan-7 C19 0.020
JZB plan-7 N2 0.020
JZB plan-7 O6 0.020
JZB plan-7 C18 0.020
# ------------------------------------------------------
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