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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
JC1 JC1 '(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1' non-polymer 77 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JC1
#
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
JC1 O01 O OH1 0.000 0.000 0.000 0.000
JC1 HO01 H H 0.000 -0.489 0.404 -0.730
JC1 C01 C CH1 0.000 0.151 -1.400 -0.245
JC1 H01 H H 0.000 0.695 -1.553 -1.188
JC1 C02 C CH2 0.000 0.926 -2.046 0.908
JC1 H02 H H 0.000 1.898 -1.559 1.006
JC1 H02A H H 0.000 1.070 -3.107 0.695
JC1 C03 C CH1 0.000 0.141 -1.888 2.210
JC1 H03 H H 0.000 -0.099 -0.827 2.366
JC1 O02 O OH1 0.000 0.934 -2.360 3.302
JC1 HO02 H H 0.000 0.441 -2.256 4.127
JC1 C04 C CH2 0.000 -1.156 -2.698 2.136
JC1 H04A H H 0.000 -1.740 -2.552 3.047
JC1 H04 H H 0.000 -0.928 -3.759 2.019
JC1 C10 C C 0.000 -1.216 -2.059 -0.331
JC1 C19 C C2 0.000 -1.727 -2.472 -1.490
JC1 H19A H H 0.000 -1.170 -2.346 -2.406
JC1 H19 H H 0.000 -2.702 -2.936 -1.520
JC1 C05 C C 0.000 -1.953 -2.216 0.941
JC1 C06 C C1 0.000 -3.273 -1.947 1.031
JC1 H06 H H 0.000 -3.785 -2.075 1.970
JC1 C07 C C1 0.000 -4.008 -1.484 -0.148
JC1 H07 H H 0.000 -3.495 -1.357 -1.086
JC1 C08 C C 0.000 -5.311 -1.218 -0.059
JC1 C14 C CH1 0.000 -6.116 -0.740 -1.231
JC1 H14 H H 0.000 -6.909 -1.458 -1.481
JC1 C15 C CH2 0.000 -5.334 -0.332 -2.481
JC1 H15 H H 0.000 -5.116 -1.178 -3.136
JC1 H15A H H 0.000 -4.405 0.191 -2.244
JC1 C16 C CH2 0.000 -6.312 0.642 -3.196
JC1 H16A H H 0.000 -6.906 0.119 -3.948
JC1 H16 H H 0.000 -5.770 1.464 -3.669
JC1 C09 C CH2 0.000 -6.089 -1.381 1.239
JC1 H09 H H 0.000 -5.383 -1.567 2.052
JC1 H09A H H 0.000 -6.763 -2.234 1.141
JC1 C11 C CH2 0.000 -6.899 -0.122 1.545
JC1 H11 H H 0.000 -6.206 0.664 1.852
JC1 H11A H H 0.000 -7.582 -0.346 2.367
JC1 C12 C CH2 0.000 -7.703 0.351 0.322
JC1 H12 H H 0.000 -8.251 1.266 0.558
JC1 H12A H H 0.000 -8.406 -0.423 0.008
JC1 C13 C CT 0.000 -6.719 0.624 -0.792
JC1 C18 C CH3 0.000 -5.602 1.520 -0.256
JC1 H18B H H 0.000 -5.044 0.993 0.474
JC1 H18A H H 0.000 -4.962 1.804 -1.051
JC1 H18 H H 0.000 -6.024 2.388 0.183
JC1 C17 C CH1 0.000 -7.249 1.205 -2.094
JC1 H17 H H 0.000 -8.283 0.875 -2.267
JC1 C20 C CH1 0.000 -7.175 2.732 -2.064
JC1 H20 H H 0.000 -6.256 3.044 -1.548
JC1 C21 C CH3 0.000 -7.165 3.272 -3.496
JC1 H21B H H 0.000 -7.139 4.331 -3.475
JC1 H21A H H 0.000 -6.310 2.908 -4.005
JC1 H21 H H 0.000 -8.039 2.951 -4.001
JC1 C22 C CH1 0.000 -8.390 3.287 -1.318
JC1 H22 H H 0.000 -8.738 4.203 -1.815
JC1 C23 C CH2 0.000 -8.000 3.606 0.127
JC1 H23 H H 0.000 -7.491 2.745 0.565
JC1 H23A H H 0.000 -8.899 3.829 0.705
JC1 C24 C CH2 0.000 -7.066 4.817 0.147
JC1 H24 H H 0.000 -7.545 5.654 -0.365
JC1 H24A H H 0.000 -6.134 4.566 -0.364
JC1 O03 O OH1 0.000 -6.786 5.181 1.500
JC1 HO03 H H 0.000 -6.196 5.947 1.512
JC1 C28 C CH2 0.000 -9.512 2.245 -1.325
JC1 H28 H H 0.000 -9.187 1.359 -0.776
JC1 H28A H H 0.000 -9.745 1.969 -2.355
JC1 C29 C CH2 0.000 -10.757 2.832 -0.658
JC1 H29 H H 0.000 -11.079 3.719 -1.207
JC1 H29A H H 0.000 -10.521 3.109 0.372
JC1 C30 C CH2 0.000 -11.878 1.791 -0.665
JC1 H30 H H 0.000 -11.554 0.904 -0.116
JC1 H30A H H 0.000 -12.111 1.515 -1.695
JC1 C31 C CH3 0.000 -13.123 2.378 0.002
JC1 H31B H H 0.000 -13.440 3.239 -0.529
JC1 H31A H H 0.000 -13.902 1.659 -0.001
JC1 H31 H H 0.000 -12.899 2.647 1.003
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
JC1 O01 n/a C01 START
JC1 HO01 O01 . .
JC1 C01 O01 C10 .
JC1 H01 C01 . .
JC1 C02 C01 C03 .
JC1 H02 C02 . .
JC1 H02A C02 . .
JC1 C03 C02 C04 .
JC1 H03 C03 . .
JC1 O02 C03 HO02 .
JC1 HO02 O02 . .
JC1 C04 C03 H04 .
JC1 H04A C04 . .
JC1 H04 C04 . .
JC1 C10 C01 C05 .
JC1 C19 C10 H19 .
JC1 H19A C19 . .
JC1 H19 C19 . .
JC1 C05 C10 C06 .
JC1 C06 C05 C07 .
JC1 H06 C06 . .
JC1 C07 C06 C08 .
JC1 H07 C07 . .
JC1 C08 C07 C09 .
JC1 C14 C08 C15 .
JC1 H14 C14 . .
JC1 C15 C14 C16 .
JC1 H15 C15 . .
JC1 H15A C15 . .
JC1 C16 C15 H16 .
JC1 H16A C16 . .
JC1 H16 C16 . .
JC1 C09 C08 C11 .
JC1 H09 C09 . .
JC1 H09A C09 . .
JC1 C11 C09 C12 .
JC1 H11 C11 . .
JC1 H11A C11 . .
JC1 C12 C11 C13 .
JC1 H12 C12 . .
JC1 H12A C12 . .
JC1 C13 C12 C17 .
JC1 C18 C13 H18 .
JC1 H18B C18 . .
JC1 H18A C18 . .
JC1 H18 C18 . .
JC1 C17 C13 C20 .
JC1 H17 C17 . .
JC1 C20 C17 C22 .
JC1 H20 C20 . .
JC1 C21 C20 H21 .
JC1 H21B C21 . .
JC1 H21A C21 . .
JC1 H21 C21 . .
JC1 C22 C20 C28 .
JC1 H22 C22 . .
JC1 C23 C22 C24 .
JC1 H23 C23 . .
JC1 H23A C23 . .
JC1 C24 C23 O03 .
JC1 H24 C24 . .
JC1 H24A C24 . .
JC1 O03 C24 HO03 .
JC1 HO03 O03 . .
JC1 C28 C22 C29 .
JC1 H28 C28 . .
JC1 H28A C28 . .
JC1 C29 C28 C30 .
JC1 H29 C29 . .
JC1 H29A C29 . .
JC1 C30 C29 C31 .
JC1 H30 C30 . .
JC1 H30A C30 . .
JC1 C31 C30 H31 .
JC1 H31B C31 . .
JC1 H31A C31 . .
JC1 H31 C31 . END
JC1 C17 C16 . ADD
JC1 C14 C13 . ADD
JC1 C05 C04 . 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
JC1 C31 C30 single 1.513 0.020
JC1 C30 C29 single 1.524 0.020
JC1 C29 C28 single 1.524 0.020
JC1 C28 C22 single 1.524 0.020
JC1 C23 C22 single 1.524 0.020
JC1 C22 C20 single 1.524 0.020
JC1 C24 C23 single 1.524 0.020
JC1 O03 C24 single 1.432 0.020
JC1 C21 C20 single 1.524 0.020
JC1 C20 C17 single 1.524 0.020
JC1 C17 C16 single 1.524 0.020
JC1 C17 C13 single 1.524 0.020
JC1 C16 C15 single 1.524 0.020
JC1 C15 C14 single 1.524 0.020
JC1 C14 C13 single 1.524 0.020
JC1 C14 C08 single 1.500 0.020
JC1 C18 C13 single 1.524 0.020
JC1 C13 C12 single 1.524 0.020
JC1 C12 C11 single 1.524 0.020
JC1 C11 C09 single 1.524 0.020
JC1 C09 C08 single 1.510 0.020
JC1 C08 C07 double 1.340 0.020
JC1 C07 C06 single 1.460 0.020
JC1 C06 C05 double 1.340 0.020
JC1 C05 C04 single 1.510 0.020
JC1 C05 C10 single 1.460 0.020
JC1 C04 C03 single 1.524 0.020
JC1 O02 C03 single 1.432 0.020
JC1 C03 C02 single 1.524 0.020
JC1 C02 C01 single 1.524 0.020
JC1 C01 O01 single 1.432 0.020
JC1 C10 C01 single 1.500 0.020
JC1 C19 C10 double 1.320 0.020
JC1 H31 C31 single 1.059 0.020
JC1 H31A C31 single 1.059 0.020
JC1 H31B C31 single 1.059 0.020
JC1 H30 C30 single 1.092 0.020
JC1 H30A C30 single 1.092 0.020
JC1 H29 C29 single 1.092 0.020
JC1 H29A C29 single 1.092 0.020
JC1 H28 C28 single 1.092 0.020
JC1 H28A C28 single 1.092 0.020
JC1 H22 C22 single 1.099 0.020
JC1 H23 C23 single 1.092 0.020
JC1 H23A C23 single 1.092 0.020
JC1 H24 C24 single 1.092 0.020
JC1 H24A C24 single 1.092 0.020
JC1 HO03 O03 single 0.967 0.020
JC1 H20 C20 single 1.099 0.020
JC1 H21 C21 single 1.059 0.020
JC1 H21A C21 single 1.059 0.020
JC1 H21B C21 single 1.059 0.020
JC1 H17 C17 single 1.099 0.020
JC1 H16 C16 single 1.092 0.020
JC1 H16A C16 single 1.092 0.020
JC1 H15 C15 single 1.092 0.020
JC1 H15A C15 single 1.092 0.020
JC1 H14 C14 single 1.099 0.020
JC1 H18 C18 single 1.059 0.020
JC1 H18A C18 single 1.059 0.020
JC1 H18B C18 single 1.059 0.020
JC1 H12 C12 single 1.092 0.020
JC1 H12A C12 single 1.092 0.020
JC1 H11 C11 single 1.092 0.020
JC1 H11A C11 single 1.092 0.020
JC1 H09 C09 single 1.092 0.020
JC1 H09A C09 single 1.092 0.020
JC1 H07 C07 single 1.077 0.020
JC1 H06 C06 single 1.077 0.020
JC1 H04 C04 single 1.092 0.020
JC1 H04A C04 single 1.092 0.020
JC1 H03 C03 single 1.099 0.020
JC1 HO02 O02 single 0.967 0.020
JC1 H02 C02 single 1.092 0.020
JC1 H02A C02 single 1.092 0.020
JC1 H01 C01 single 1.099 0.020
JC1 HO01 O01 single 0.967 0.020
JC1 H19 C19 single 1.077 0.020
JC1 H19A C19 single 1.077 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
JC1 HO01 O01 C01 109.470 3.000
JC1 O01 C01 H01 109.470 3.000
JC1 O01 C01 C02 109.470 3.000
JC1 O01 C01 C10 109.470 3.000
JC1 H01 C01 C02 108.340 3.000
JC1 H01 C01 C10 108.810 3.000
JC1 C02 C01 C10 109.470 3.000
JC1 C01 C02 H02 109.470 3.000
JC1 C01 C02 H02A 109.470 3.000
JC1 C01 C02 C03 111.000 3.000
JC1 H02 C02 H02A 107.900 3.000
JC1 H02 C02 C03 109.470 3.000
JC1 H02A C02 C03 109.470 3.000
JC1 C02 C03 H03 108.340 3.000
JC1 C02 C03 O02 109.470 3.000
JC1 C02 C03 C04 109.470 3.000
JC1 H03 C03 O02 109.470 3.000
JC1 H03 C03 C04 108.340 3.000
JC1 O02 C03 C04 109.470 3.000
JC1 C03 O02 HO02 109.470 3.000
JC1 C03 C04 H04A 109.470 3.000
JC1 C03 C04 H04 109.470 3.000
JC1 C03 C04 C05 109.470 3.000
JC1 H04A C04 H04 107.900 3.000
JC1 H04A C04 C05 109.470 3.000
JC1 H04 C04 C05 109.470 3.000
JC1 C01 C10 C19 120.000 3.000
JC1 C01 C10 C05 120.000 3.000
JC1 C19 C10 C05 120.000 3.000
JC1 C10 C19 H19A 120.000 3.000
JC1 C10 C19 H19 120.000 3.000
JC1 H19A C19 H19 120.000 3.000
JC1 C10 C05 C06 120.000 3.000
JC1 C10 C05 C04 120.000 3.000
JC1 C06 C05 C04 120.000 3.000
JC1 C05 C06 H06 120.000 3.000
JC1 C05 C06 C07 120.000 3.000
JC1 H06 C06 C07 120.000 3.000
JC1 C06 C07 H07 120.000 3.000
JC1 C06 C07 C08 120.000 3.000
JC1 H07 C07 C08 120.000 3.000
JC1 C07 C08 C14 120.000 3.000
JC1 C07 C08 C09 120.000 3.000
JC1 C14 C08 C09 120.000 3.000
JC1 C08 C14 H14 108.810 3.000
JC1 C08 C14 C15 109.470 3.000
JC1 C08 C14 C13 109.470 3.000
JC1 H14 C14 C15 108.340 3.000
JC1 H14 C14 C13 108.340 3.000
JC1 C15 C14 C13 111.000 3.000
JC1 C14 C15 H15 109.470 3.000
JC1 C14 C15 H15A 109.470 3.000
JC1 C14 C15 C16 111.000 3.000
JC1 H15 C15 H15A 107.900 3.000
JC1 H15 C15 C16 109.470 3.000
JC1 H15A C15 C16 109.470 3.000
JC1 C15 C16 H16A 109.470 3.000
JC1 C15 C16 H16 109.470 3.000
JC1 C15 C16 C17 111.000 3.000
JC1 H16A C16 H16 107.900 3.000
JC1 H16A C16 C17 109.470 3.000
JC1 H16 C16 C17 109.470 3.000
JC1 C08 C09 H09 109.470 3.000
JC1 C08 C09 H09A 109.470 3.000
JC1 C08 C09 C11 109.470 3.000
JC1 H09 C09 H09A 107.900 3.000
JC1 H09 C09 C11 109.470 3.000
JC1 H09A C09 C11 109.470 3.000
JC1 C09 C11 H11 109.470 3.000
JC1 C09 C11 H11A 109.470 3.000
JC1 C09 C11 C12 111.000 3.000
JC1 H11 C11 H11A 107.900 3.000
JC1 H11 C11 C12 109.470 3.000
JC1 H11A C11 C12 109.470 3.000
JC1 C11 C12 H12 109.470 3.000
JC1 C11 C12 H12A 109.470 3.000
JC1 C11 C12 C13 111.000 3.000
JC1 H12 C12 H12A 107.900 3.000
JC1 H12 C12 C13 109.470 3.000
JC1 H12A C12 C13 109.470 3.000
JC1 C12 C13 C18 111.000 3.000
JC1 C12 C13 C17 111.000 3.000
JC1 C12 C13 C14 111.000 3.000
JC1 C18 C13 C17 111.000 3.000
JC1 C18 C13 C14 111.000 3.000
JC1 C17 C13 C14 111.000 3.000
JC1 C13 C18 H18B 109.470 3.000
JC1 C13 C18 H18A 109.470 3.000
JC1 C13 C18 H18 109.470 3.000
JC1 H18B C18 H18A 109.470 3.000
JC1 H18B C18 H18 109.470 3.000
JC1 H18A C18 H18 109.470 3.000
JC1 C13 C17 H17 108.340 3.000
JC1 C13 C17 C20 111.000 3.000
JC1 C13 C17 C16 111.000 3.000
JC1 H17 C17 C20 108.340 3.000
JC1 H17 C17 C16 108.340 3.000
JC1 C20 C17 C16 111.000 3.000
JC1 C17 C20 H20 108.340 3.000
JC1 C17 C20 C21 111.000 3.000
JC1 C17 C20 C22 111.000 3.000
JC1 H20 C20 C21 108.340 3.000
JC1 H20 C20 C22 108.340 3.000
JC1 C21 C20 C22 111.000 3.000
JC1 C20 C21 H21B 109.470 3.000
JC1 C20 C21 H21A 109.470 3.000
JC1 C20 C21 H21 109.470 3.000
JC1 H21B C21 H21A 109.470 3.000
JC1 H21B C21 H21 109.470 3.000
JC1 H21A C21 H21 109.470 3.000
JC1 C20 C22 H22 108.340 3.000
JC1 C20 C22 C23 111.000 3.000
JC1 C20 C22 C28 111.000 3.000
JC1 H22 C22 C23 108.340 3.000
JC1 H22 C22 C28 108.340 3.000
JC1 C23 C22 C28 109.470 3.000
JC1 C22 C23 H23 109.470 3.000
JC1 C22 C23 H23A 109.470 3.000
JC1 C22 C23 C24 111.000 3.000
JC1 H23 C23 H23A 107.900 3.000
JC1 H23 C23 C24 109.470 3.000
JC1 H23A C23 C24 109.470 3.000
JC1 C23 C24 H24 109.470 3.000
JC1 C23 C24 H24A 109.470 3.000
JC1 C23 C24 O03 109.470 3.000
JC1 H24 C24 H24A 107.900 3.000
JC1 H24 C24 O03 109.470 3.000
JC1 H24A C24 O03 109.470 3.000
JC1 C24 O03 HO03 109.470 3.000
JC1 C22 C28 H28 109.470 3.000
JC1 C22 C28 H28A 109.470 3.000
JC1 C22 C28 C29 111.000 3.000
JC1 H28 C28 H28A 107.900 3.000
JC1 H28 C28 C29 109.470 3.000
JC1 H28A C28 C29 109.470 3.000
JC1 C28 C29 H29 109.470 3.000
JC1 C28 C29 H29A 109.470 3.000
JC1 C28 C29 C30 111.000 3.000
JC1 H29 C29 H29A 107.900 3.000
JC1 H29 C29 C30 109.470 3.000
JC1 H29A C29 C30 109.470 3.000
JC1 C29 C30 H30 109.470 3.000
JC1 C29 C30 H30A 109.470 3.000
JC1 C29 C30 C31 111.000 3.000
JC1 H30 C30 H30A 107.900 3.000
JC1 H30 C30 C31 109.470 3.000
JC1 H30A C30 C31 109.470 3.000
JC1 C30 C31 H31B 109.470 3.000
JC1 C30 C31 H31A 109.470 3.000
JC1 C30 C31 H31 109.470 3.000
JC1 H31B C31 H31A 109.470 3.000
JC1 H31B C31 H31 109.470 3.000
JC1 H31A C31 H31 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
JC1 var_1 HO01 O01 C01 C10 -61.072 20.000 1
JC1 var_2 O01 C01 C02 C03 60.000 20.000 3
JC1 var_3 C01 C02 C03 C04 60.000 20.000 3
JC1 var_4 C02 C03 O02 HO02 179.693 20.000 1
JC1 var_5 C02 C03 C04 C05 -60.000 20.000 3
JC1 var_6 O01 C01 C10 C05 -60.000 20.000 3
JC1 CONST_1 C01 C10 C19 H19 -179.862 0.000 0
JC1 var_7 C01 C10 C05 C06 150.000 20.000 1
JC1 var_8 C10 C05 C04 C03 60.000 20.000 3
JC1 CONST_2 C10 C05 C06 C07 -0.257 0.000 0
JC1 var_9 C05 C06 C07 C08 -179.977 20.000 1
JC1 CONST_3 C06 C07 C08 C09 -0.113 0.000 0
JC1 var_10 C07 C08 C14 C15 0.000 20.000 3
JC1 var_11 C08 C14 C13 C12 -60.000 20.000 1
JC1 var_12 C08 C14 C15 C16 -150.000 20.000 3
JC1 var_13 C14 C15 C16 C17 30.000 20.000 3
JC1 var_14 C07 C08 C09 C11 120.000 20.000 3
JC1 var_15 C08 C09 C11 C12 60.000 20.000 3
JC1 var_16 C09 C11 C12 C13 -60.000 20.000 3
JC1 var_17 C11 C12 C13 C17 180.000 20.000 1
JC1 var_18 C12 C13 C18 H18 -54.004 20.000 1
JC1 var_19 C12 C13 C17 C20 90.000 20.000 1
JC1 var_20 C13 C17 C16 C15 0.000 20.000 3
JC1 var_21 C13 C17 C20 C22 -82.313 20.000 3
JC1 var_22 C17 C20 C21 H21 58.586 20.000 3
JC1 var_23 C17 C20 C22 C28 -21.661 20.000 3
JC1 var_24 C20 C22 C23 C24 70.064 20.000 3
JC1 var_25 C22 C23 C24 O03 175.441 20.000 3
JC1 var_26 C23 C24 O03 HO03 -179.952 20.000 1
JC1 var_27 C20 C22 C28 C29 -176.413 20.000 3
JC1 var_28 C22 C28 C29 C30 180.000 20.000 3
JC1 var_29 C28 C29 C30 C31 180.000 20.000 3
JC1 var_30 C29 C30 C31 H31 -59.995 20.000 3
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
JC1 chir_01 C22 C28 C23 C20 negativ
JC1 chir_02 C20 C22 C21 C17 positiv
JC1 chir_03 C17 C20 C16 C13 negativ
JC1 chir_04 C14 C15 C13 C08 positiv
JC1 chir_05 C13 C17 C14 C18 negativ
JC1 chir_06 C03 C04 O02 C02 negativ
JC1 chir_07 C01 C02 O01 C10 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
JC1 plan-1 C08 0.020
JC1 plan-1 C14 0.020
JC1 plan-1 C09 0.020
JC1 plan-1 C07 0.020
JC1 plan-1 C06 0.020
JC1 plan-1 H07 0.020
JC1 plan-1 H06 0.020
JC1 plan-2 C06 0.020
JC1 plan-2 C07 0.020
JC1 plan-2 C05 0.020
JC1 plan-2 H06 0.020
JC1 plan-2 C04 0.020
JC1 plan-2 C10 0.020
JC1 plan-2 H07 0.020
JC1 plan-3 C10 0.020
JC1 plan-3 C05 0.020
JC1 plan-3 C01 0.020
JC1 plan-3 C19 0.020
JC1 plan-3 H19 0.020
JC1 plan-3 H19A 0.020
# ------------------------------------------------------
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