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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
P9A P9A '"3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-di' non-polymer 60 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P9A
#
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
P9A O33 O OC -0.500 0.000 0.000 0.000
P9A C21 C C 0.000 -1.221 -0.272 -0.011
P9A O32 O OC -0.500 -1.613 -1.366 -0.475
P9A C22 C CR6 0.000 -2.195 0.694 0.520
P9A C27 C CR16 0.000 -1.759 1.919 1.039
P9A H27 H H 0.000 -0.702 2.155 1.053
P9A C26 C CR16 0.000 -2.671 2.823 1.531
P9A H26 H H 0.000 -2.330 3.772 1.925
P9A C25 C CR6 0.000 -4.029 2.524 1.526
P9A O30 O OH1 0.000 -4.921 3.421 2.018
P9A HO30 H H 0.000 -5.113 3.209 2.942
P9A C24 C CR6 0.000 -4.477 1.308 1.017
P9A C23 C CR6 0.000 -3.564 0.389 0.512
P9A O31 O OH1 0.000 -3.996 -0.797 0.015
P9A HO31 H H 0.000 -4.018 -1.453 0.724
P9A N28 N NH1 0.000 -5.849 1.011 1.012
P9A HN28 H H 0.000 -6.396 1.138 1.852
P9A C1 C C 0.000 -6.435 0.555 -0.112
P9A O20 O O 0.000 -5.763 0.312 -1.091
P9A C2 C CH2 0.000 -7.928 0.347 -0.151
P9A H2 H H 0.000 -8.433 1.295 0.046
P9A H2A H H 0.000 -8.213 -0.381 0.611
P9A C3 C CH2 0.000 -8.334 -0.172 -1.531
P9A H3 H H 0.000 -7.908 -1.166 -1.685
P9A H3A H H 0.000 -7.957 0.507 -2.300
P9A C4 C CT 0.000 -9.873 -0.249 -1.621
P9A C18 C CH3 0.000 -10.241 -0.712 -3.028
P9A H18B H H 0.000 -11.294 -0.774 -3.116
P9A H18A H H 0.000 -9.868 -0.019 -3.737
P9A H18 H H 0.000 -9.815 -1.665 -3.209
P9A C9 C CH1 0.000 -10.383 -1.155 -0.523
P9A H9 H H 0.000 -9.789 -0.871 0.356
P9A C8 C CT 0.000 -11.823 -0.933 -0.085
P9A C13 C CH2 0.000 -12.809 -1.702 -0.987
P9A H13A H H 0.000 -12.693 -1.474 -2.048
P9A H13 H H 0.000 -13.854 -1.568 -0.699
P9A C7 C CH2 0.000 -12.211 0.510 0.102
P9A H7 H H 0.000 -11.664 0.912 0.957
P9A H7A H H 0.000 -13.284 0.562 0.302
P9A C6 C CH2 0.000 -11.883 1.330 -1.149
P9A H6A H H 0.000 -12.103 2.386 -0.984
P9A H6 H H 0.000 -12.456 0.969 -2.006
P9A C5 C C 0.000 -10.405 1.158 -1.422
P9A O19 O O 0.000 -9.667 2.109 -1.480
P9A C14 C CH2 0.000 -11.999 -1.727 1.246
P9A H14 H H 0.000 -12.995 -1.646 1.685
P9A H14A H H 0.000 -11.248 -1.497 2.004
P9A C15 C CT 0.000 -11.779 -3.174 0.718
P9A O16 O O2 0.000 -10.342 -3.293 0.549
P9A C17 C CH3 0.000 -12.375 -4.252 1.626
P9A H17B H H 0.000 -11.926 -4.196 2.584
P9A H17A H H 0.000 -13.420 -4.100 1.718
P9A H17 H H 0.000 -12.194 -5.208 1.207
P9A C12 C CH1 0.000 -12.380 -3.177 -0.721
P9A H12 H H 0.000 -13.168 -3.925 -0.891
P9A C11 C CH2 0.000 -11.113 -3.346 -1.615
P9A H11 H H 0.000 -11.179 -2.837 -2.579
P9A H11A H H 0.000 -10.816 -4.385 -1.773
P9A C10 C CH1 0.000 -10.065 -2.637 -0.726
P9A H10 H H 0.000 -9.036 -2.804 -1.072
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
P9A O33 n/a C21 START
P9A C21 O33 C22 .
P9A O32 C21 . .
P9A C22 C21 C27 .
P9A C27 C22 C26 .
P9A H27 C27 . .
P9A C26 C27 C25 .
P9A H26 C26 . .
P9A C25 C26 C24 .
P9A O30 C25 HO30 .
P9A HO30 O30 . .
P9A C24 C25 N28 .
P9A C23 C24 O31 .
P9A O31 C23 HO31 .
P9A HO31 O31 . .
P9A N28 C24 C1 .
P9A HN28 N28 . .
P9A C1 N28 C2 .
P9A O20 C1 . .
P9A C2 C1 C3 .
P9A H2 C2 . .
P9A H2A C2 . .
P9A C3 C2 C4 .
P9A H3 C3 . .
P9A H3A C3 . .
P9A C4 C3 C9 .
P9A C18 C4 H18 .
P9A H18B C18 . .
P9A H18A C18 . .
P9A H18 C18 . .
P9A C9 C4 C8 .
P9A H9 C9 . .
P9A C8 C9 C14 .
P9A C13 C8 H13 .
P9A H13A C13 . .
P9A H13 C13 . .
P9A C7 C8 C6 .
P9A H7 C7 . .
P9A H7A C7 . .
P9A C6 C7 C5 .
P9A H6A C6 . .
P9A H6 C6 . .
P9A C5 C6 O19 .
P9A O19 C5 . .
P9A C14 C8 C15 .
P9A H14 C14 . .
P9A H14A C14 . .
P9A C15 C14 C12 .
P9A O16 C15 . .
P9A C17 C15 H17 .
P9A H17B C17 . .
P9A H17A C17 . .
P9A H17 C17 . .
P9A C12 C15 C11 .
P9A H12 C12 . .
P9A C11 C12 C10 .
P9A H11 C11 . .
P9A H11A C11 . .
P9A C10 C11 H10 .
P9A H10 C10 . END
P9A O16 C10 . ADD
P9A C4 C5 . ADD
P9A C9 C10 . ADD
P9A C12 C13 . ADD
P9A C22 C23 . 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
P9A O16 C15 single 1.426 0.020
P9A O16 C10 single 1.426 0.020
P9A O19 C5 double 1.220 0.020
P9A O20 C1 double 1.220 0.020
P9A O30 C25 single 1.362 0.020
P9A HO30 O30 single 0.967 0.020
P9A O31 C23 single 1.362 0.020
P9A HO31 O31 single 0.967 0.020
P9A O32 C21 deloc 1.250 0.020
P9A C21 O33 deloc 1.250 0.020
P9A C1 N28 single 1.330 0.020
P9A N28 C24 single 1.350 0.020
P9A HN28 N28 single 1.010 0.020
P9A C2 C1 single 1.510 0.020
P9A C3 C2 single 1.524 0.020
P9A H2 C2 single 1.092 0.020
P9A H2A C2 single 1.092 0.020
P9A C4 C3 single 1.524 0.020
P9A H3 C3 single 1.092 0.020
P9A H3A C3 single 1.092 0.020
P9A C4 C5 single 1.507 0.020
P9A C18 C4 single 1.524 0.020
P9A C9 C4 single 1.524 0.020
P9A C5 C6 single 1.510 0.020
P9A C6 C7 single 1.524 0.020
P9A H6 C6 single 1.092 0.020
P9A H6A C6 single 1.092 0.020
P9A C7 C8 single 1.524 0.020
P9A H7 C7 single 1.092 0.020
P9A H7A C7 single 1.092 0.020
P9A C13 C8 single 1.524 0.020
P9A C14 C8 single 1.524 0.020
P9A C8 C9 single 1.524 0.020
P9A C9 C10 single 1.524 0.020
P9A H9 C9 single 1.099 0.020
P9A C10 C11 single 1.524 0.020
P9A H10 C10 single 1.099 0.020
P9A C11 C12 single 1.524 0.020
P9A H11 C11 single 1.092 0.020
P9A H11A C11 single 1.092 0.020
P9A C12 C13 single 1.524 0.020
P9A C12 C15 single 1.524 0.020
P9A H12 C12 single 1.099 0.020
P9A H13 C13 single 1.092 0.020
P9A H13A C13 single 1.092 0.020
P9A C15 C14 single 1.524 0.020
P9A H14 C14 single 1.092 0.020
P9A H14A C14 single 1.092 0.020
P9A C17 C15 single 1.524 0.020
P9A H17 C17 single 1.059 0.020
P9A H17A C17 single 1.059 0.020
P9A H17B C17 single 1.059 0.020
P9A H18 C18 single 1.059 0.020
P9A H18A C18 single 1.059 0.020
P9A H18B C18 single 1.059 0.020
P9A C22 C21 single 1.500 0.020
P9A C22 C23 double 1.487 0.020
P9A C27 C22 single 1.390 0.020
P9A C23 C24 single 1.487 0.020
P9A C24 C25 double 1.487 0.020
P9A C25 C26 single 1.390 0.020
P9A C26 C27 double 1.390 0.020
P9A H26 C26 single 1.083 0.020
P9A H27 C27 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
P9A O33 C21 O32 123.000 3.000
P9A O33 C21 C22 120.000 3.000
P9A O32 C21 C22 120.000 3.000
P9A C21 C22 C27 120.000 3.000
P9A C21 C22 C23 120.000 3.000
P9A C27 C22 C23 120.000 3.000
P9A C22 C27 H27 120.000 3.000
P9A C22 C27 C26 120.000 3.000
P9A H27 C27 C26 120.000 3.000
P9A C27 C26 H26 120.000 3.000
P9A C27 C26 C25 120.000 3.000
P9A H26 C26 C25 120.000 3.000
P9A C26 C25 O30 120.000 3.000
P9A C26 C25 C24 120.000 3.000
P9A O30 C25 C24 120.000 3.000
P9A C25 O30 HO30 109.470 3.000
P9A C25 C24 C23 120.000 3.000
P9A C25 C24 N28 120.000 3.000
P9A C23 C24 N28 120.000 3.000
P9A C24 C23 O31 120.000 3.000
P9A C24 C23 C22 120.000 3.000
P9A O31 C23 C22 120.000 3.000
P9A C23 O31 HO31 109.470 3.000
P9A C24 N28 HN28 120.000 3.000
P9A C24 N28 C1 120.000 3.000
P9A HN28 N28 C1 120.000 3.000
P9A N28 C1 O20 123.000 3.000
P9A N28 C1 C2 116.500 3.000
P9A O20 C1 C2 120.500 3.000
P9A C1 C2 H2 109.470 3.000
P9A C1 C2 H2A 109.470 3.000
P9A C1 C2 C3 109.470 3.000
P9A H2 C2 H2A 107.900 3.000
P9A H2 C2 C3 109.470 3.000
P9A H2A C2 C3 109.470 3.000
P9A C2 C3 H3 109.470 3.000
P9A C2 C3 H3A 109.470 3.000
P9A C2 C3 C4 111.000 3.000
P9A H3 C3 H3A 107.900 3.000
P9A H3 C3 C4 109.470 3.000
P9A H3A C3 C4 109.470 3.000
P9A C3 C4 C18 111.000 3.000
P9A C3 C4 C9 111.000 3.000
P9A C3 C4 C5 109.470 3.000
P9A C18 C4 C9 111.000 3.000
P9A C18 C4 C5 109.470 3.000
P9A C9 C4 C5 109.470 3.000
P9A C4 C18 H18B 109.470 3.000
P9A C4 C18 H18A 109.470 3.000
P9A C4 C18 H18 109.470 3.000
P9A H18B C18 H18A 109.470 3.000
P9A H18B C18 H18 109.470 3.000
P9A H18A C18 H18 109.470 3.000
P9A C4 C9 H9 108.340 3.000
P9A C4 C9 C8 109.500 3.000
P9A C4 C9 C10 111.000 3.000
P9A H9 C9 C8 108.340 3.000
P9A H9 C9 C10 108.340 3.000
P9A C8 C9 C10 111.000 3.000
P9A C9 C8 C7 111.000 3.000
P9A C9 C8 C13 111.000 3.000
P9A C9 C8 C14 111.000 3.000
P9A C7 C8 C13 111.000 3.000
P9A C7 C8 C14 111.000 3.000
P9A C13 C8 C14 111.000 3.000
P9A C8 C7 H7 109.470 3.000
P9A C8 C7 H7A 109.470 3.000
P9A C8 C7 C6 111.000 3.000
P9A H7 C7 H7A 107.900 3.000
P9A H7 C7 C6 109.470 3.000
P9A H7A C7 C6 109.470 3.000
P9A C7 C6 H6A 109.470 3.000
P9A C7 C6 H6 109.470 3.000
P9A C7 C6 C5 109.470 3.000
P9A H6A C6 H6 107.900 3.000
P9A H6A C6 C5 109.470 3.000
P9A H6 C6 C5 109.470 3.000
P9A C6 C5 O19 120.500 3.000
P9A C6 C5 C4 120.000 3.000
P9A O19 C5 C4 120.500 3.000
P9A C8 C13 H13A 109.470 3.000
P9A C8 C13 H13 109.470 3.000
P9A C8 C13 C12 111.000 3.000
P9A H13A C13 H13 107.900 3.000
P9A H13A C13 C12 109.470 3.000
P9A H13 C13 C12 109.470 3.000
P9A C8 C14 H14 109.470 3.000
P9A C8 C14 H14A 109.470 3.000
P9A C8 C14 C15 109.500 3.000
P9A H14 C14 H14A 107.900 3.000
P9A H14 C14 C15 109.470 3.000
P9A H14A C14 C15 109.470 3.000
P9A C14 C15 O16 109.470 3.000
P9A C14 C15 C17 111.000 3.000
P9A C14 C15 C12 111.000 3.000
P9A O16 C15 C17 109.470 3.000
P9A O16 C15 C12 109.470 3.000
P9A C17 C15 C12 111.000 3.000
P9A C15 O16 C10 111.800 3.000
P9A C15 C17 H17B 109.470 3.000
P9A C15 C17 H17A 109.470 3.000
P9A C15 C17 H17 109.470 3.000
P9A H17B C17 H17A 109.470 3.000
P9A H17B C17 H17 109.470 3.000
P9A H17A C17 H17 109.470 3.000
P9A C15 C12 H12 108.340 3.000
P9A C15 C12 C11 111.000 3.000
P9A C15 C12 C13 111.000 3.000
P9A H12 C12 C11 108.340 3.000
P9A H12 C12 C13 108.340 3.000
P9A C11 C12 C13 109.470 3.000
P9A C12 C11 H11 109.470 3.000
P9A C12 C11 H11A 109.470 3.000
P9A C12 C11 C10 111.000 3.000
P9A H11 C11 H11A 107.900 3.000
P9A H11 C11 C10 109.470 3.000
P9A H11A C11 C10 109.470 3.000
P9A C11 C10 H10 108.340 3.000
P9A C11 C10 O16 109.470 3.000
P9A C11 C10 C9 111.000 3.000
P9A O16 C10 C9 109.470 3.000
P9A H10 C10 O16 109.470 3.000
P9A H10 C10 C9 108.340 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
P9A var_1 O33 C21 C22 C27 -0.023 20.000 1
P9A CONST_1 C21 C22 C23 C24 180.000 0.000 0
P9A CONST_2 C21 C22 C27 C26 180.000 0.000 0
P9A CONST_3 C22 C27 C26 C25 0.000 0.000 0
P9A CONST_4 C27 C26 C25 C24 0.000 0.000 0
P9A var_2 C26 C25 O30 HO30 -94.980 20.000 1
P9A CONST_5 C26 C25 C24 N28 180.000 0.000 0
P9A CONST_6 C25 C24 C23 O31 180.000 0.000 0
P9A var_3 C24 C23 O31 HO31 -90.053 20.000 1
P9A var_4 C25 C24 N28 C1 130.810 20.000 1
P9A CONST_7 C24 N28 C1 C2 180.000 0.000 0
P9A var_5 N28 C1 C2 C3 -179.971 20.000 3
P9A var_6 C1 C2 C3 C4 -174.283 20.000 3
P9A var_7 C2 C3 C4 C9 -58.126 20.000 1
P9A var_8 C3 C4 C5 C6 180.000 20.000 1
P9A var_9 C3 C4 C18 H18 59.964 20.000 1
P9A var_10 C3 C4 C9 C8 150.000 20.000 1
P9A var_11 C4 C9 C10 C11 -90.000 20.000 3
P9A var_12 C4 C9 C8 C14 180.000 20.000 1
P9A var_13 C9 C8 C7 C6 60.000 20.000 1
P9A var_14 C8 C7 C6 C5 -60.000 20.000 3
P9A var_15 C7 C6 C5 O19 -120.000 20.000 3
P9A var_16 C9 C8 C13 C12 62.558 20.000 1
P9A var_17 C9 C8 C14 C15 -60.000 20.000 1
P9A var_18 C8 C14 C15 C12 -30.000 20.000 1
P9A var_19 C14 C15 O16 C10 -90.000 20.000 1
P9A var_20 C15 O16 C10 C11 -60.000 20.000 1
P9A var_21 C14 C15 C17 H17 179.768 20.000 1
P9A var_22 C14 C15 C12 C11 112.016 20.000 1
P9A var_23 C15 C12 C13 C8 27.625 20.000 3
P9A var_24 C15 C12 C11 C10 -30.392 20.000 3
P9A var_25 C12 C11 C10 O16 49.211 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
P9A chir_01 C4 C3 C5 C9 positiv
P9A chir_02 C8 C7 C9 C13 positiv
P9A chir_03 C9 C4 C8 C10 negativ
P9A chir_04 C10 O16 C9 C11 positiv
P9A chir_05 C12 C11 C13 C15 positiv
P9A chir_06 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
P9A plan-1 N28 0.020
P9A plan-1 C1 0.020
P9A plan-1 C24 0.020
P9A plan-1 HN28 0.020
P9A plan-2 C1 0.020
P9A plan-2 O20 0.020
P9A plan-2 N28 0.020
P9A plan-2 C2 0.020
P9A plan-2 HN28 0.020
P9A plan-3 C5 0.020
P9A plan-3 O19 0.020
P9A plan-3 C4 0.020
P9A plan-3 C6 0.020
P9A plan-4 C21 0.020
P9A plan-4 O32 0.020
P9A plan-4 O33 0.020
P9A plan-4 C22 0.020
P9A plan-5 C22 0.020
P9A plan-5 C21 0.020
P9A plan-5 C23 0.020
P9A plan-5 C27 0.020
P9A plan-5 C24 0.020
P9A plan-5 C25 0.020
P9A plan-5 C26 0.020
P9A plan-5 O31 0.020
P9A plan-5 N28 0.020
P9A plan-5 O30 0.020
P9A plan-5 H26 0.020
P9A plan-5 H27 0.020
P9A plan-5 HN28 0.020
# ------------------------------------------------------
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