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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
P9C P9C '"3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6' non-polymer 70 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P9C
#
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
P9C O33 O OC -0.500 0.000 0.000 0.000
P9C C21 C C 0.000 0.247 -1.209 -0.207
P9C O32 O OC -0.500 1.392 -1.660 0.017
P9C C22 C CR6 0.000 -0.809 -2.100 -0.713
P9C C27 C CR16 0.000 -0.533 -3.451 -0.949
P9C H27 H H 0.000 0.460 -3.841 -0.764
P9C C26 C CR16 0.000 -1.524 -4.284 -1.417
P9C H26 H H 0.000 -1.309 -5.331 -1.592
P9C C25 C CR6 0.000 -2.799 -3.789 -1.667
P9C O30 O OH1 0.000 -3.767 -4.618 -2.134
P9C HO30 H H 0.000 -3.803 -4.559 -3.098
P9C C24 C CR6 0.000 -3.085 -2.445 -1.441
P9C C23 C CR6 0.000 -2.094 -1.596 -0.964
P9C O31 O OH1 0.000 -2.368 -0.286 -0.742
P9C HO31 H H 0.000 -2.189 0.220 -1.546
P9C N28 N NH1 0.000 -4.373 -1.950 -1.696
P9C HN28 H H 0.000 -4.809 -2.112 -2.592
P9C C1 C C 0.000 -5.028 -1.256 -0.743
P9C O20 O O 0.000 -4.468 -0.973 0.294
P9C C2 C CH2 0.000 -6.456 -0.831 -0.969
P9C H2 H H 0.000 -7.078 -1.715 -1.127
P9C H2A H H 0.000 -6.509 -0.188 -1.850
P9C C3 C CH2 0.000 -6.959 -0.065 0.256
P9C H3 H H 0.000 -6.281 0.764 0.470
P9C H3A H H 0.000 -6.994 -0.736 1.116
P9C C4 C CT 0.000 -8.374 0.486 -0.027
P9C C18 C CH3 0.000 -9.225 -0.663 -0.561
P9C H18B H H 0.000 -10.204 -0.313 -0.764
P9C H18A H H 0.000 -8.793 -1.039 -1.451
P9C H18 H H 0.000 -9.270 -1.435 0.163
P9C C9 C CH1 0.000 -8.915 1.116 1.236
P9C H9 H H 0.000 -8.053 1.648 1.662
P9C C8 C CT 0.000 -9.964 2.199 1.049
P9C C13 C CH2 0.000 -11.374 1.585 0.905
P9C H13A H H 0.000 -11.440 0.833 0.116
P9C H13 H H 0.000 -12.158 2.331 0.762
P9C C14 C CH2 0.000 -10.111 2.904 2.429
P9C H14 H H 0.000 -10.831 3.726 2.434
P9C H14A H H 0.000 -9.167 3.247 2.857
P9C C15 C CT 0.000 -10.667 1.721 3.276
P9C C12 C CH1 0.000 -11.554 0.900 2.292
P9C H12 H H 0.000 -12.598 0.770 2.611
P9C C11 C CH2 0.000 -10.746 -0.427 2.136
P9C H11 H H 0.000 -10.836 -0.890 1.151
P9C H11A H H 0.000 -10.959 -1.171 2.907
P9C C10 C CH1 0.000 -9.310 0.116 2.323
P9C H10 H H 0.000 -8.570 -0.686 2.447
P9C C17 C CH3 0.000 -11.408 2.165 4.539
P9C H17B H H 0.000 -12.250 2.748 4.270
P9C H17A H H 0.000 -11.728 1.312 5.080
P9C H17 H H 0.000 -10.759 2.743 5.145
P9C O16 O O2 0.000 -9.505 0.892 3.547
P9C C7 C CH1 0.000 -9.678 3.201 -0.040
P9C H7 H H 0.000 -10.559 3.846 -0.170
P9C C6 C CH2 0.000 -9.395 2.474 -1.362
P9C H6A H H 0.000 -9.125 3.188 -2.143
P9C H6 H H 0.000 -10.269 1.902 -1.680
P9C C5 C C 0.000 -8.238 1.533 -1.117
P9C O19 O O 0.000 -7.228 1.605 -1.773
P9C C39 C CR6 0.000 -8.494 4.060 0.325
P9C C34 C CR16 0.000 -8.647 5.426 0.463
P9C H34 H H 0.000 -9.618 5.880 0.309
P9C C35 C CR16 0.000 -7.253 3.480 0.510
P9C H35 H H 0.000 -7.131 2.410 0.394
P9C C38 C CR16 0.000 -6.167 4.267 0.845
P9C H38 H H 0.000 -5.195 3.813 0.994
P9C C37 C CR16 0.000 -6.321 5.634 0.988
P9C H37 H H 0.000 -5.469 6.250 1.250
P9C C36 C CR16 0.000 -7.561 6.213 0.797
P9C H36 H H 0.000 -7.681 7.284 0.909
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
P9C O33 n/a C21 START
P9C C21 O33 C22 .
P9C O32 C21 . .
P9C C22 C21 C27 .
P9C C27 C22 C26 .
P9C H27 C27 . .
P9C C26 C27 C25 .
P9C H26 C26 . .
P9C C25 C26 C24 .
P9C O30 C25 HO30 .
P9C HO30 O30 . .
P9C C24 C25 N28 .
P9C C23 C24 O31 .
P9C O31 C23 HO31 .
P9C HO31 O31 . .
P9C N28 C24 C1 .
P9C HN28 N28 . .
P9C C1 N28 C2 .
P9C O20 C1 . .
P9C C2 C1 C3 .
P9C H2 C2 . .
P9C H2A C2 . .
P9C C3 C2 C4 .
P9C H3 C3 . .
P9C H3A C3 . .
P9C C4 C3 C9 .
P9C C18 C4 H18 .
P9C H18B C18 . .
P9C H18A C18 . .
P9C H18 C18 . .
P9C C9 C4 C8 .
P9C H9 C9 . .
P9C C8 C9 C7 .
P9C C13 C8 H13 .
P9C H13A C13 . .
P9C H13 C13 . .
P9C C14 C8 C15 .
P9C H14 C14 . .
P9C H14A C14 . .
P9C C15 C14 O16 .
P9C C12 C15 C11 .
P9C H12 C12 . .
P9C C11 C12 C10 .
P9C H11 C11 . .
P9C H11A C11 . .
P9C C10 C11 H10 .
P9C H10 C10 . .
P9C C17 C15 H17 .
P9C H17B C17 . .
P9C H17A C17 . .
P9C H17 C17 . .
P9C O16 C15 . .
P9C C7 C8 C39 .
P9C H7 C7 . .
P9C C6 C7 C5 .
P9C H6A C6 . .
P9C H6 C6 . .
P9C C5 C6 O19 .
P9C O19 C5 . .
P9C C39 C7 C35 .
P9C C34 C39 H34 .
P9C H34 C34 . .
P9C C35 C39 C38 .
P9C H35 C35 . .
P9C C38 C35 C37 .
P9C H38 C38 . .
P9C C37 C38 C36 .
P9C H37 C37 . .
P9C C36 C37 H36 .
P9C H36 C36 . END
P9C O16 C10 . ADD
P9C C4 C5 . ADD
P9C C9 C10 . ADD
P9C C12 C13 . ADD
P9C C22 C23 . ADD
P9C C34 C36 . 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
P9C O16 C10 single 1.426 0.020
P9C O16 C15 single 1.426 0.020
P9C O19 C5 double 1.220 0.020
P9C O20 C1 double 1.220 0.020
P9C O30 C25 single 1.362 0.020
P9C HO30 O30 single 0.967 0.020
P9C O31 C23 single 1.362 0.020
P9C HO31 O31 single 0.967 0.020
P9C O32 C21 deloc 1.250 0.020
P9C C21 O33 deloc 1.250 0.020
P9C N28 C24 single 1.350 0.020
P9C C1 N28 single 1.330 0.020
P9C HN28 N28 single 1.010 0.020
P9C C2 C1 single 1.510 0.020
P9C C3 C2 single 1.524 0.020
P9C H2 C2 single 1.092 0.020
P9C H2A C2 single 1.092 0.020
P9C C4 C3 single 1.524 0.020
P9C H3 C3 single 1.092 0.020
P9C H3A C3 single 1.092 0.020
P9C C9 C4 single 1.524 0.020
P9C C18 C4 single 1.524 0.020
P9C C4 C5 single 1.507 0.020
P9C C5 C6 single 1.510 0.020
P9C C6 C7 single 1.524 0.020
P9C H6 C6 single 1.092 0.020
P9C H6A C6 single 1.092 0.020
P9C C7 C8 single 1.524 0.020
P9C C39 C7 single 1.480 0.020
P9C H7 C7 single 1.099 0.020
P9C C8 C9 single 1.524 0.020
P9C C13 C8 single 1.524 0.020
P9C C14 C8 single 1.524 0.020
P9C C9 C10 single 1.524 0.020
P9C H9 C9 single 1.099 0.020
P9C C10 C11 single 1.524 0.020
P9C H10 C10 single 1.099 0.020
P9C C11 C12 single 1.524 0.020
P9C H11 C11 single 1.092 0.020
P9C H11A C11 single 1.092 0.020
P9C C12 C15 single 1.524 0.020
P9C C12 C13 single 1.524 0.020
P9C H12 C12 single 1.099 0.020
P9C H13 C13 single 1.092 0.020
P9C H13A C13 single 1.092 0.020
P9C C15 C14 single 1.524 0.020
P9C H14 C14 single 1.092 0.020
P9C H14A C14 single 1.092 0.020
P9C C17 C15 single 1.524 0.020
P9C H17 C17 single 1.059 0.020
P9C H17A C17 single 1.059 0.020
P9C H17B C17 single 1.059 0.020
P9C H18 C18 single 1.059 0.020
P9C H18A C18 single 1.059 0.020
P9C H18B C18 single 1.059 0.020
P9C C22 C21 single 1.500 0.020
P9C C27 C22 double 1.390 0.020
P9C C22 C23 single 1.487 0.020
P9C C23 C24 double 1.487 0.020
P9C C24 C25 single 1.487 0.020
P9C C25 C26 double 1.390 0.020
P9C C26 C27 single 1.390 0.020
P9C H26 C26 single 1.083 0.020
P9C H27 C27 single 1.083 0.020
P9C C34 C39 double 1.390 0.020
P9C C34 C36 single 1.390 0.020
P9C H34 C34 single 1.083 0.020
P9C C35 C39 single 1.390 0.020
P9C C38 C35 double 1.390 0.020
P9C H35 C35 single 1.083 0.020
P9C C36 C37 double 1.390 0.020
P9C H36 C36 single 1.083 0.020
P9C C37 C38 single 1.390 0.020
P9C H37 C37 single 1.083 0.020
P9C H38 C38 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
P9C O33 C21 O32 123.000 3.000
P9C O33 C21 C22 120.000 3.000
P9C O32 C21 C22 120.000 3.000
P9C C21 C22 C27 120.000 3.000
P9C C21 C22 C23 120.000 3.000
P9C C27 C22 C23 120.000 3.000
P9C C22 C27 H27 120.000 3.000
P9C C22 C27 C26 120.000 3.000
P9C H27 C27 C26 120.000 3.000
P9C C27 C26 H26 120.000 3.000
P9C C27 C26 C25 120.000 3.000
P9C H26 C26 C25 120.000 3.000
P9C C26 C25 O30 120.000 3.000
P9C C26 C25 C24 120.000 3.000
P9C O30 C25 C24 120.000 3.000
P9C C25 O30 HO30 109.470 3.000
P9C C25 C24 C23 120.000 3.000
P9C C25 C24 N28 120.000 3.000
P9C C23 C24 N28 120.000 3.000
P9C C24 C23 O31 120.000 3.000
P9C C24 C23 C22 120.000 3.000
P9C O31 C23 C22 120.000 3.000
P9C C23 O31 HO31 109.470 3.000
P9C C24 N28 HN28 120.000 3.000
P9C C24 N28 C1 120.000 3.000
P9C HN28 N28 C1 120.000 3.000
P9C N28 C1 O20 123.000 3.000
P9C N28 C1 C2 116.500 3.000
P9C O20 C1 C2 120.500 3.000
P9C C1 C2 H2 109.470 3.000
P9C C1 C2 H2A 109.470 3.000
P9C C1 C2 C3 109.470 3.000
P9C H2 C2 H2A 107.900 3.000
P9C H2 C2 C3 109.470 3.000
P9C H2A C2 C3 109.470 3.000
P9C C2 C3 H3 109.470 3.000
P9C C2 C3 H3A 109.470 3.000
P9C C2 C3 C4 111.000 3.000
P9C H3 C3 H3A 107.900 3.000
P9C H3 C3 C4 109.470 3.000
P9C H3A C3 C4 109.470 3.000
P9C C3 C4 C18 111.000 3.000
P9C C3 C4 C9 111.000 3.000
P9C C3 C4 C5 109.470 3.000
P9C C18 C4 C9 111.000 3.000
P9C C18 C4 C5 109.470 3.000
P9C C9 C4 C5 109.470 3.000
P9C C4 C18 H18B 109.470 3.000
P9C C4 C18 H18A 109.470 3.000
P9C C4 C18 H18 109.470 3.000
P9C H18B C18 H18A 109.470 3.000
P9C H18B C18 H18 109.470 3.000
P9C H18A C18 H18 109.470 3.000
P9C C4 C9 H9 108.340 3.000
P9C C4 C9 C8 109.500 3.000
P9C C4 C9 C10 111.000 3.000
P9C H9 C9 C8 108.340 3.000
P9C H9 C9 C10 108.340 3.000
P9C C8 C9 C10 111.000 3.000
P9C C9 C8 C13 111.000 3.000
P9C C9 C8 C14 111.000 3.000
P9C C9 C8 C7 111.000 3.000
P9C C13 C8 C14 111.000 3.000
P9C C13 C8 C7 111.000 3.000
P9C C14 C8 C7 111.000 3.000
P9C C8 C13 H13A 109.470 3.000
P9C C8 C13 H13 109.470 3.000
P9C C8 C13 C12 111.000 3.000
P9C H13A C13 H13 107.900 3.000
P9C H13A C13 C12 109.470 3.000
P9C H13 C13 C12 109.470 3.000
P9C C8 C14 H14 109.470 3.000
P9C C8 C14 H14A 109.470 3.000
P9C C8 C14 C15 109.500 3.000
P9C H14 C14 H14A 107.900 3.000
P9C H14 C14 C15 109.470 3.000
P9C H14A C14 C15 109.470 3.000
P9C C14 C15 C17 111.000 3.000
P9C C14 C15 C12 111.000 3.000
P9C C14 C15 O16 109.470 3.000
P9C C17 C15 C12 111.000 3.000
P9C C17 C15 O16 109.470 3.000
P9C C12 C15 O16 109.470 3.000
P9C C15 C17 H17B 109.470 3.000
P9C C15 C17 H17A 109.470 3.000
P9C C15 C17 H17 109.470 3.000
P9C H17B C17 H17A 109.470 3.000
P9C H17B C17 H17 109.470 3.000
P9C H17A C17 H17 109.470 3.000
P9C C15 C12 H12 108.340 3.000
P9C C15 C12 C11 111.000 3.000
P9C C15 C12 C13 111.000 3.000
P9C H12 C12 C11 108.340 3.000
P9C H12 C12 C13 108.340 3.000
P9C C11 C12 C13 109.470 3.000
P9C C12 C11 H11 109.470 3.000
P9C C12 C11 H11A 109.470 3.000
P9C C12 C11 C10 111.000 3.000
P9C H11 C11 H11A 107.900 3.000
P9C H11 C11 C10 109.470 3.000
P9C H11A C11 C10 109.470 3.000
P9C C11 C10 H10 108.340 3.000
P9C C11 C10 O16 109.470 3.000
P9C C11 C10 C9 111.000 3.000
P9C O16 C10 C9 109.470 3.000
P9C H10 C10 O16 109.470 3.000
P9C H10 C10 C9 108.340 3.000
P9C C15 O16 C10 111.800 3.000
P9C C8 C7 H7 108.340 3.000
P9C C8 C7 C6 111.000 3.000
P9C C8 C7 C39 109.470 3.000
P9C H7 C7 C6 108.340 3.000
P9C H7 C7 C39 109.470 3.000
P9C C6 C7 C39 109.470 3.000
P9C C7 C6 H6A 109.470 3.000
P9C C7 C6 H6 109.470 3.000
P9C C7 C6 C5 109.470 3.000
P9C H6A C6 H6 107.900 3.000
P9C H6A C6 C5 109.470 3.000
P9C H6 C6 C5 109.470 3.000
P9C C6 C5 O19 120.500 3.000
P9C C6 C5 C4 120.000 3.000
P9C O19 C5 C4 120.500 3.000
P9C C7 C39 C34 120.000 3.000
P9C C7 C39 C35 120.000 3.000
P9C C34 C39 C35 120.000 3.000
P9C C39 C34 H34 120.000 3.000
P9C C39 C34 C36 120.000 3.000
P9C H34 C34 C36 120.000 3.000
P9C C39 C35 H35 120.000 3.000
P9C C39 C35 C38 120.000 3.000
P9C H35 C35 C38 120.000 3.000
P9C C35 C38 H38 120.000 3.000
P9C C35 C38 C37 120.000 3.000
P9C H38 C38 C37 120.000 3.000
P9C C38 C37 H37 120.000 3.000
P9C C38 C37 C36 120.000 3.000
P9C H37 C37 C36 120.000 3.000
P9C C37 C36 H36 120.000 3.000
P9C C37 C36 C34 120.000 3.000
P9C H36 C36 C34 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
P9C var_1 O33 C21 C22 C27 179.768 20.000 1
P9C CONST_1 C21 C22 C23 C24 180.000 0.000 0
P9C CONST_2 C21 C22 C27 C26 180.000 0.000 0
P9C CONST_3 C22 C27 C26 C25 0.000 0.000 0
P9C CONST_4 C27 C26 C25 C24 0.000 0.000 0
P9C var_2 C26 C25 O30 HO30 -94.856 20.000 1
P9C CONST_5 C26 C25 C24 N28 180.000 0.000 0
P9C CONST_6 C25 C24 C23 O31 180.000 0.000 0
P9C var_3 C24 C23 O31 HO31 -90.048 20.000 1
P9C var_4 C25 C24 N28 C1 127.923 20.000 1
P9C CONST_7 C24 N28 C1 C2 180.000 0.000 0
P9C var_5 N28 C1 C2 C3 -179.951 20.000 3
P9C var_6 C1 C2 C3 C4 174.665 20.000 3
P9C var_7 C2 C3 C4 C9 174.195 20.000 1
P9C var_8 C3 C4 C5 C6 180.000 20.000 1
P9C var_9 C3 C4 C18 H18 60.023 20.000 1
P9C var_10 C3 C4 C9 C8 150.000 20.000 1
P9C var_11 C4 C9 C10 C11 -90.000 20.000 3
P9C var_12 C4 C9 C8 C7 -30.000 20.000 1
P9C var_13 C9 C8 C13 C12 63.102 20.000 1
P9C var_14 C9 C8 C14 C15 -60.000 20.000 1
P9C var_15 C8 C14 C15 O16 90.000 20.000 1
P9C var_16 C14 C15 C17 H17 -58.118 20.000 1
P9C var_17 C14 C15 C12 C11 111.825 20.000 1
P9C var_18 C15 C12 C13 C8 27.291 20.000 3
P9C var_19 C15 C12 C11 C10 -30.782 20.000 3
P9C var_20 C12 C11 C10 O16 49.477 20.000 3
P9C var_21 C14 C15 O16 C10 -90.000 20.000 1
P9C var_22 C15 O16 C10 C11 -60.000 20.000 1
P9C var_23 C9 C8 C7 C39 -60.000 20.000 1
P9C var_24 C8 C7 C6 C5 -60.000 20.000 3
P9C var_25 C7 C6 C5 O19 -120.000 20.000 3
P9C var_26 C8 C7 C39 C35 61.911 20.000 1
P9C CONST_8 C7 C39 C34 C36 180.000 0.000 0
P9C CONST_9 C39 C34 C36 C37 0.000 0.000 0
P9C CONST_10 C7 C39 C35 C38 180.000 0.000 0
P9C CONST_11 C39 C35 C38 C37 0.000 0.000 0
P9C CONST_12 C35 C38 C37 C36 0.000 0.000 0
P9C CONST_13 C38 C37 C36 C34 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
P9C chir_01 C4 C3 C5 C9 positiv
P9C chir_02 C7 C6 C8 C39 negativ
P9C chir_03 C8 C7 C9 C13 positiv
P9C chir_04 C9 C4 C8 C10 negativ
P9C chir_05 C10 O16 C9 C11 positiv
P9C chir_06 C12 C11 C13 C15 positiv
P9C chir_07 C15 O16 C12 C14 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
P9C plan-1 N28 0.020
P9C plan-1 C1 0.020
P9C plan-1 C24 0.020
P9C plan-1 HN28 0.020
P9C plan-2 C1 0.020
P9C plan-2 O20 0.020
P9C plan-2 N28 0.020
P9C plan-2 C2 0.020
P9C plan-2 HN28 0.020
P9C plan-3 C5 0.020
P9C plan-3 O19 0.020
P9C plan-3 C4 0.020
P9C plan-3 C6 0.020
P9C plan-4 C21 0.020
P9C plan-4 O32 0.020
P9C plan-4 O33 0.020
P9C plan-4 C22 0.020
P9C plan-5 C22 0.020
P9C plan-5 C21 0.020
P9C plan-5 C23 0.020
P9C plan-5 C27 0.020
P9C plan-5 C24 0.020
P9C plan-5 C25 0.020
P9C plan-5 C26 0.020
P9C plan-5 O31 0.020
P9C plan-5 N28 0.020
P9C plan-5 O30 0.020
P9C plan-5 H26 0.020
P9C plan-5 H27 0.020
P9C plan-5 HN28 0.020
P9C plan-6 C34 0.020
P9C plan-6 C36 0.020
P9C plan-6 C39 0.020
P9C plan-6 H34 0.020
P9C plan-6 C35 0.020
P9C plan-6 C37 0.020
P9C plan-6 C38 0.020
P9C plan-6 H35 0.020
P9C plan-6 H36 0.020
P9C plan-6 H37 0.020
P9C plan-6 H38 0.020
P9C plan-6 C7 0.020
# ------------------------------------------------------
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