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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
AEJ AEJ '(1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO' non-polymer 66 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEJ
#
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
AEJ O42 O OH1 0.000 0.000 0.000 0.000
AEJ H42 H H 0.000 0.519 -0.409 0.706
AEJ C39 C CR6 0.000 -1.304 -0.360 0.132
AEJ C40 C CR16 0.000 -1.779 -1.497 -0.502
AEJ H40 H H 0.000 -1.111 -2.097 -1.108
AEJ C33 C CR6 0.000 -3.106 -1.868 -0.364
AEJ C30 C CH2 0.000 -3.591 -3.114 -1.062
AEJ H301 H H 0.000 -2.867 -3.919 -0.916
AEJ H302 H H 0.000 -3.700 -2.914 -2.130
AEJ C27 C CH2 0.000 -4.943 -3.530 -0.479
AEJ H271 H H 0.000 -4.813 -3.867 0.552
AEJ H272 H H 0.000 -5.370 -4.339 -1.075
AEJ N26 N NT 0.000 -5.845 -2.370 -0.506
AEJ C44 C CR6 0.000 -7.112 -2.839 -0.150
AEJ C53 C CR16 0.000 -7.286 -3.540 1.037
AEJ H53 H H 0.000 -6.439 -3.727 1.685
AEJ C51 C CR16 0.000 -8.540 -3.998 1.389
AEJ H51 H H 0.000 -8.678 -4.537 2.319
AEJ C49 C CR16 0.000 -9.621 -3.769 0.556
AEJ H49 H H 0.000 -10.602 -4.134 0.832
AEJ C47 C CR16 0.000 -9.450 -3.076 -0.628
AEJ H47 H H 0.000 -10.298 -2.897 -1.277
AEJ C45 C CR16 0.000 -8.199 -2.611 -0.984
AEJ H45 H H 0.000 -8.066 -2.069 -1.912
AEJ C24 C CH1 0.000 -5.411 -1.474 0.568
AEJ H24 H H 0.000 -5.544 -1.977 1.535
AEJ C34 C CR6 0.000 -3.962 -1.101 0.398
AEJ C35 C CR16 0.000 -3.488 0.040 1.027
AEJ H35 H H 0.000 -4.161 0.643 1.625
AEJ C37 C CR16 0.000 -2.166 0.412 0.897
AEJ H37 H H 0.000 -1.802 1.305 1.390
AEJ C19 C CR6 0.000 -6.251 -0.223 0.539
AEJ C17 C CR16 0.000 -6.570 0.366 -0.671
AEJ H17 H H 0.000 -6.213 -0.070 -1.596
AEJ C15 C CR16 0.000 -7.345 1.509 -0.700
AEJ H15 H H 0.000 -7.603 1.965 -1.648
AEJ C14 C CR6 0.000 -7.794 2.073 0.486
AEJ C22 C CR16 0.000 -7.467 1.482 1.700
AEJ H22 H H 0.000 -7.816 1.919 2.627
AEJ C20 C CR16 0.000 -6.696 0.335 1.723
AEJ H20 H H 0.000 -6.440 -0.126 2.669
AEJ N7 N NT 0.000 -8.574 3.232 0.461
AEJ C4 C CH2 0.000 -8.739 3.597 -0.952
AEJ H41 H H 0.000 -9.309 2.818 -1.461
AEJ H42A H H 0.000 -7.755 3.690 -1.418
AEJ C2 C CH1 0.000 -9.483 4.930 -1.058
AEJ H2 H H 0.000 -10.453 4.847 -0.548
AEJ C55 C CH2 0.000 -9.713 5.260 -2.535
AEJ H551 H H 0.000 -10.281 4.455 -3.006
AEJ H552 H H 0.000 -8.750 5.368 -3.039
AEJ C58 C CH2 0.000 -10.497 6.571 -2.643
AEJ H581 H H 0.000 -11.489 6.445 -2.205
AEJ H582 H H 0.000 -10.598 6.855 -3.693
AEJ C61 C CH2 0.000 -9.738 7.665 -1.887
AEJ H611 H H 0.000 -10.324 8.587 -1.891
AEJ H612 H H 0.000 -8.776 7.845 -2.370
AEJ C64 C CH2 0.000 -9.509 7.212 -0.444
AEJ H641 H H 0.000 -10.473 7.011 0.028
AEJ H642 H H 0.000 -8.994 8.003 0.105
AEJ N1 N NT 0.000 -8.692 5.992 -0.429
AEJ C11 C CH2 0.000 -8.519 5.623 0.982
AEJ H111 H H 0.000 -9.500 5.527 1.452
AEJ H112 H H 0.000 -7.948 6.403 1.490
AEJ C8 C CH2 0.000 -7.771 4.294 1.082
AEJ H82 H H 0.000 -7.598 4.053 2.133
AEJ H81 H H 0.000 -6.813 4.377 0.565
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
AEJ O42 n/a C39 START
AEJ H42 O42 . .
AEJ C39 O42 C40 .
AEJ C40 C39 C33 .
AEJ H40 C40 . .
AEJ C33 C40 C30 .
AEJ C30 C33 C27 .
AEJ H301 C30 . .
AEJ H302 C30 . .
AEJ C27 C30 N26 .
AEJ H271 C27 . .
AEJ H272 C27 . .
AEJ N26 C27 C24 .
AEJ C44 N26 C53 .
AEJ C53 C44 C51 .
AEJ H53 C53 . .
AEJ C51 C53 C49 .
AEJ H51 C51 . .
AEJ C49 C51 C47 .
AEJ H49 C49 . .
AEJ C47 C49 C45 .
AEJ H47 C47 . .
AEJ C45 C47 H45 .
AEJ H45 C45 . .
AEJ C24 N26 C19 .
AEJ H24 C24 . .
AEJ C34 C24 C35 .
AEJ C35 C34 C37 .
AEJ H35 C35 . .
AEJ C37 C35 H37 .
AEJ H37 C37 . .
AEJ C19 C24 C17 .
AEJ C17 C19 C15 .
AEJ H17 C17 . .
AEJ C15 C17 C14 .
AEJ H15 C15 . .
AEJ C14 C15 N7 .
AEJ C22 C14 C20 .
AEJ H22 C22 . .
AEJ C20 C22 H20 .
AEJ H20 C20 . .
AEJ N7 C14 C4 .
AEJ C4 N7 C2 .
AEJ H41 C4 . .
AEJ H42A C4 . .
AEJ C2 C4 C55 .
AEJ H2 C2 . .
AEJ C55 C2 C58 .
AEJ H551 C55 . .
AEJ H552 C55 . .
AEJ C58 C55 C61 .
AEJ H581 C58 . .
AEJ H582 C58 . .
AEJ C61 C58 C64 .
AEJ H611 C61 . .
AEJ H612 C61 . .
AEJ C64 C61 N1 .
AEJ H641 C64 . .
AEJ H642 C64 . .
AEJ N1 C64 C11 .
AEJ C11 N1 C8 .
AEJ H111 C11 . .
AEJ H112 C11 . .
AEJ C8 C11 H81 .
AEJ H82 C8 . .
AEJ H81 C8 . END
AEJ C39 C37 . ADD
AEJ C34 C33 . ADD
AEJ C44 C45 . ADD
AEJ C19 C20 . ADD
AEJ N7 C8 . ADD
AEJ N1 C2 . 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
AEJ C39 O42 single 1.362 0.020
AEJ H42 O42 single 0.967 0.020
AEJ C39 C37 double 1.390 0.020
AEJ C40 C39 single 1.390 0.020
AEJ C37 C35 single 1.390 0.020
AEJ H37 C37 single 1.083 0.020
AEJ C35 C34 double 1.390 0.020
AEJ H35 C35 single 1.083 0.020
AEJ C34 C33 single 1.487 0.020
AEJ C34 C24 single 1.480 0.020
AEJ C33 C40 double 1.390 0.020
AEJ C30 C33 single 1.511 0.020
AEJ H40 C40 single 1.083 0.020
AEJ C24 N26 single 1.469 0.020
AEJ C19 C24 single 1.480 0.020
AEJ H24 C24 single 1.099 0.020
AEJ C44 N26 single 1.405 0.020
AEJ N26 C27 single 1.469 0.020
AEJ C44 C45 double 1.390 0.020
AEJ C53 C44 single 1.390 0.020
AEJ C45 C47 single 1.390 0.020
AEJ H45 C45 single 1.083 0.020
AEJ C47 C49 double 1.390 0.020
AEJ H47 C47 single 1.083 0.020
AEJ C49 C51 single 1.390 0.020
AEJ H49 C49 single 1.083 0.020
AEJ C51 C53 double 1.390 0.020
AEJ H51 C51 single 1.083 0.020
AEJ H53 C53 single 1.083 0.020
AEJ C27 C30 single 1.524 0.020
AEJ H271 C27 single 1.092 0.020
AEJ H272 C27 single 1.092 0.020
AEJ H301 C30 single 1.092 0.020
AEJ H302 C30 single 1.092 0.020
AEJ C19 C20 double 1.390 0.020
AEJ C17 C19 single 1.390 0.020
AEJ C20 C22 single 1.390 0.020
AEJ H20 C20 single 1.083 0.020
AEJ C22 C14 double 1.390 0.020
AEJ H22 C22 single 1.083 0.020
AEJ C14 C15 single 1.390 0.020
AEJ N7 C14 single 1.405 0.020
AEJ C15 C17 double 1.390 0.020
AEJ H15 C15 single 1.083 0.020
AEJ H17 C17 single 1.083 0.020
AEJ N7 C8 single 1.469 0.020
AEJ C4 N7 single 1.469 0.020
AEJ C8 C11 single 1.524 0.020
AEJ H81 C8 single 1.092 0.020
AEJ H82 C8 single 1.092 0.020
AEJ C11 N1 single 1.469 0.020
AEJ H111 C11 single 1.092 0.020
AEJ H112 C11 single 1.092 0.020
AEJ N1 C2 single 1.469 0.020
AEJ N1 C64 single 1.469 0.020
AEJ C2 C4 single 1.524 0.020
AEJ C55 C2 single 1.524 0.020
AEJ H2 C2 single 1.099 0.020
AEJ H41 C4 single 1.092 0.020
AEJ H42A C4 single 1.092 0.020
AEJ C58 C55 single 1.524 0.020
AEJ H551 C55 single 1.092 0.020
AEJ H552 C55 single 1.092 0.020
AEJ C61 C58 single 1.524 0.020
AEJ H581 C58 single 1.092 0.020
AEJ H582 C58 single 1.092 0.020
AEJ C64 C61 single 1.524 0.020
AEJ H611 C61 single 1.092 0.020
AEJ H612 C61 single 1.092 0.020
AEJ H641 C64 single 1.092 0.020
AEJ H642 C64 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
AEJ H42 O42 C39 109.470 3.000
AEJ O42 C39 C40 120.000 3.000
AEJ O42 C39 C37 120.000 3.000
AEJ C40 C39 C37 120.000 3.000
AEJ C39 C40 H40 120.000 3.000
AEJ C39 C40 C33 120.000 3.000
AEJ H40 C40 C33 120.000 3.000
AEJ C40 C33 C30 120.000 3.000
AEJ C40 C33 C34 120.000 3.000
AEJ C30 C33 C34 120.000 3.000
AEJ C33 C30 H301 109.470 3.000
AEJ C33 C30 H302 109.470 3.000
AEJ C33 C30 C27 109.470 3.000
AEJ H301 C30 H302 107.900 3.000
AEJ H301 C30 C27 109.470 3.000
AEJ H302 C30 C27 109.470 3.000
AEJ C30 C27 H271 109.470 3.000
AEJ C30 C27 H272 109.470 3.000
AEJ C30 C27 N26 109.470 3.000
AEJ H271 C27 H272 107.900 3.000
AEJ H271 C27 N26 109.470 3.000
AEJ H272 C27 N26 109.470 3.000
AEJ C27 N26 C44 109.500 3.000
AEJ C27 N26 C24 109.470 3.000
AEJ C44 N26 C24 109.500 3.000
AEJ N26 C44 C53 120.000 3.000
AEJ N26 C44 C45 120.000 3.000
AEJ C53 C44 C45 120.000 3.000
AEJ C44 C53 H53 120.000 3.000
AEJ C44 C53 C51 120.000 3.000
AEJ H53 C53 C51 120.000 3.000
AEJ C53 C51 H51 120.000 3.000
AEJ C53 C51 C49 120.000 3.000
AEJ H51 C51 C49 120.000 3.000
AEJ C51 C49 H49 120.000 3.000
AEJ C51 C49 C47 120.000 3.000
AEJ H49 C49 C47 120.000 3.000
AEJ C49 C47 H47 120.000 3.000
AEJ C49 C47 C45 120.000 3.000
AEJ H47 C47 C45 120.000 3.000
AEJ C47 C45 H45 120.000 3.000
AEJ C47 C45 C44 120.000 3.000
AEJ H45 C45 C44 120.000 3.000
AEJ N26 C24 H24 109.500 3.000
AEJ N26 C24 C34 109.500 3.000
AEJ N26 C24 C19 109.500 3.000
AEJ H24 C24 C34 109.470 3.000
AEJ H24 C24 C19 109.470 3.000
AEJ C34 C24 C19 109.500 3.000
AEJ C24 C34 C35 120.000 3.000
AEJ C24 C34 C33 120.000 3.000
AEJ C35 C34 C33 120.000 3.000
AEJ C34 C35 H35 120.000 3.000
AEJ C34 C35 C37 120.000 3.000
AEJ H35 C35 C37 120.000 3.000
AEJ C35 C37 H37 120.000 3.000
AEJ C35 C37 C39 120.000 3.000
AEJ H37 C37 C39 120.000 3.000
AEJ C24 C19 C17 120.000 3.000
AEJ C24 C19 C20 120.000 3.000
AEJ C17 C19 C20 120.000 3.000
AEJ C19 C17 H17 120.000 3.000
AEJ C19 C17 C15 120.000 3.000
AEJ H17 C17 C15 120.000 3.000
AEJ C17 C15 H15 120.000 3.000
AEJ C17 C15 C14 120.000 3.000
AEJ H15 C15 C14 120.000 3.000
AEJ C15 C14 C22 120.000 3.000
AEJ C15 C14 N7 120.000 3.000
AEJ C22 C14 N7 120.000 3.000
AEJ C14 C22 H22 120.000 3.000
AEJ C14 C22 C20 120.000 3.000
AEJ H22 C22 C20 120.000 3.000
AEJ C22 C20 H20 120.000 3.000
AEJ C22 C20 C19 120.000 3.000
AEJ H20 C20 C19 120.000 3.000
AEJ C14 N7 C4 109.500 3.000
AEJ C14 N7 C8 109.500 3.000
AEJ C4 N7 C8 109.470 3.000
AEJ N7 C4 H41 109.470 3.000
AEJ N7 C4 H42A 109.470 3.000
AEJ N7 C4 C2 109.500 3.000
AEJ H41 C4 H42A 107.900 3.000
AEJ H41 C4 C2 109.470 3.000
AEJ H42A C4 C2 109.470 3.000
AEJ C4 C2 H2 108.340 3.000
AEJ C4 C2 C55 109.470 3.000
AEJ C4 C2 N1 109.500 3.000
AEJ H2 C2 C55 108.340 3.000
AEJ H2 C2 N1 109.500 3.000
AEJ C55 C2 N1 109.500 3.000
AEJ C2 C55 H551 109.470 3.000
AEJ C2 C55 H552 109.470 3.000
AEJ C2 C55 C58 111.000 3.000
AEJ H551 C55 H552 107.900 3.000
AEJ H551 C55 C58 109.470 3.000
AEJ H552 C55 C58 109.470 3.000
AEJ C55 C58 H581 109.470 3.000
AEJ C55 C58 H582 109.470 3.000
AEJ C55 C58 C61 111.000 3.000
AEJ H581 C58 H582 107.900 3.000
AEJ H581 C58 C61 109.470 3.000
AEJ H582 C58 C61 109.470 3.000
AEJ C58 C61 H611 109.470 3.000
AEJ C58 C61 H612 109.470 3.000
AEJ C58 C61 C64 111.000 3.000
AEJ H611 C61 H612 107.900 3.000
AEJ H611 C61 C64 109.470 3.000
AEJ H612 C61 C64 109.470 3.000
AEJ C61 C64 H641 109.470 3.000
AEJ C61 C64 H642 109.470 3.000
AEJ C61 C64 N1 109.470 3.000
AEJ H641 C64 H642 107.900 3.000
AEJ H641 C64 N1 109.470 3.000
AEJ H642 C64 N1 109.470 3.000
AEJ C64 N1 C11 109.470 3.000
AEJ C64 N1 C2 109.470 3.000
AEJ C11 N1 C2 109.470 3.000
AEJ N1 C11 H111 109.470 3.000
AEJ N1 C11 H112 109.470 3.000
AEJ N1 C11 C8 109.470 3.000
AEJ H111 C11 H112 107.900 3.000
AEJ H111 C11 C8 109.470 3.000
AEJ H112 C11 C8 109.470 3.000
AEJ C11 C8 H82 109.470 3.000
AEJ C11 C8 H81 109.470 3.000
AEJ C11 C8 N7 109.470 3.000
AEJ H82 C8 H81 107.900 3.000
AEJ H82 C8 N7 109.470 3.000
AEJ H81 C8 N7 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
AEJ var_1 H42 O42 C39 C40 -90.296 20.000 1
AEJ CONST_1 O42 C39 C37 C35 180.000 0.000 0
AEJ CONST_2 O42 C39 C40 C33 180.000 0.000 0
AEJ CONST_3 C39 C40 C33 C30 180.000 0.000 0
AEJ var_2 C40 C33 C30 C27 150.000 20.000 2
AEJ var_3 C33 C30 C27 N26 60.000 20.000 3
AEJ var_4 C30 C27 N26 C24 -60.000 20.000 1
AEJ var_5 C27 N26 C44 C53 54.503 20.000 1
AEJ CONST_4 N26 C44 C45 C47 180.000 0.000 0
AEJ CONST_5 N26 C44 C53 C51 180.000 0.000 0
AEJ CONST_6 C44 C53 C51 C49 0.000 0.000 0
AEJ CONST_7 C53 C51 C49 C47 0.000 0.000 0
AEJ CONST_8 C51 C49 C47 C45 0.000 0.000 0
AEJ CONST_9 C49 C47 C45 C44 0.000 0.000 0
AEJ var_6 C27 N26 C24 C19 180.000 20.000 1
AEJ var_7 N26 C24 C34 C35 150.000 20.000 1
AEJ CONST_10 C24 C34 C33 C40 180.000 0.000 0
AEJ CONST_11 C24 C34 C35 C37 180.000 0.000 0
AEJ CONST_12 C34 C35 C37 C39 0.000 0.000 0
AEJ var_8 N26 C24 C19 C17 -41.473 20.000 1
AEJ CONST_13 C24 C19 C20 C22 180.000 0.000 0
AEJ CONST_14 C24 C19 C17 C15 180.000 0.000 0
AEJ CONST_15 C19 C17 C15 C14 0.000 0.000 0
AEJ CONST_16 C17 C15 C14 N7 180.000 0.000 0
AEJ CONST_17 C15 C14 C22 C20 0.000 0.000 0
AEJ CONST_18 C14 C22 C20 C19 0.000 0.000 0
AEJ var_9 C15 C14 N7 C4 0.008 20.000 1
AEJ var_10 C14 N7 C8 C11 180.000 20.000 1
AEJ var_11 C14 N7 C4 C2 180.000 20.000 1
AEJ var_12 N7 C4 C2 C55 180.000 20.000 3
AEJ var_13 C4 C2 C55 C58 180.000 20.000 3
AEJ var_14 C2 C55 C58 C61 60.000 20.000 3
AEJ var_15 C55 C58 C61 C64 -60.000 20.000 3
AEJ var_16 C58 C61 C64 N1 60.000 20.000 3
AEJ var_17 C61 C64 N1 C11 180.000 20.000 1
AEJ var_18 C64 N1 C2 C4 180.000 20.000 1
AEJ var_19 C64 N1 C11 C8 180.000 20.000 1
AEJ var_20 N1 C11 C8 N7 -60.000 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
AEJ chir_01 C24 C34 N26 C19 positiv
AEJ chir_02 N26 C24 C44 C27 positiv
AEJ chir_03 N7 C14 C8 C4 negativ
AEJ chir_04 N1 C11 C2 C64 negativ
AEJ chir_05 C2 N1 C4 C55 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
AEJ plan-1 C39 0.020
AEJ plan-1 O42 0.020
AEJ plan-1 C37 0.020
AEJ plan-1 C40 0.020
AEJ plan-1 C35 0.020
AEJ plan-1 C34 0.020
AEJ plan-1 C33 0.020
AEJ plan-1 H37 0.020
AEJ plan-1 H35 0.020
AEJ plan-1 C24 0.020
AEJ plan-1 C30 0.020
AEJ plan-1 H40 0.020
AEJ plan-2 C44 0.020
AEJ plan-2 N26 0.020
AEJ plan-2 C45 0.020
AEJ plan-2 C53 0.020
AEJ plan-2 C47 0.020
AEJ plan-2 C49 0.020
AEJ plan-2 C51 0.020
AEJ plan-2 H45 0.020
AEJ plan-2 H47 0.020
AEJ plan-2 H49 0.020
AEJ plan-2 H51 0.020
AEJ plan-2 H53 0.020
AEJ plan-3 C19 0.020
AEJ plan-3 C24 0.020
AEJ plan-3 C20 0.020
AEJ plan-3 C17 0.020
AEJ plan-3 C22 0.020
AEJ plan-3 C14 0.020
AEJ plan-3 C15 0.020
AEJ plan-3 H20 0.020
AEJ plan-3 H22 0.020
AEJ plan-3 N7 0.020
AEJ plan-3 H15 0.020
AEJ plan-3 H17 0.020
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