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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
SMY SMY '(2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-' non-polymer 56 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SMY
#
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
SMY O18 O O 0.000 0.000 0.000 0.000
SMY C17 C C 0.000 -1.170 0.218 -0.231
SMY C19 C CH1 0.000 -1.765 1.565 0.093
SMY H19 H H 0.000 -2.453 1.864 -0.709
SMY N30 N NH2 0.000 -0.689 2.558 0.213
SMY HN3A H H 0.000 -0.668 3.366 -0.399
SMY HN30 H H 0.000 0.040 2.442 0.907
SMY C20 C CH2 0.000 -2.529 1.480 1.416
SMY H20 H H 0.000 -1.829 1.269 2.228
SMY H20A H H 0.000 -3.269 0.679 1.358
SMY C21 C CR5 0.000 -3.225 2.790 1.678
SMY C25 C CR56 0.000 -4.534 3.201 1.164
SMY C29 C CR16 0.000 -5.489 2.594 0.346
SMY H29 H H 0.000 -5.309 1.606 -0.059
SMY C28 C CR16 0.000 -6.652 3.251 0.058
SMY H28 H H 0.000 -7.400 2.773 -0.562
SMY C27 C CR16 0.000 -6.882 4.528 0.555
SMY H27 H H 0.000 -7.803 5.041 0.308
SMY C26 C CR16 0.000 -5.950 5.148 1.357
SMY H26 H H 0.000 -6.138 6.143 1.739
SMY C24 C CR56 0.000 -4.765 4.491 1.676
SMY N23 N NR15 0.000 -3.666 4.831 2.432
SMY HN23 H H 0.000 -3.544 5.732 2.936
SMY C22 C CR15 0.000 -2.759 3.807 2.422
SMY H22 H H 0.000 -1.807 3.814 2.938
SMY N14 N N 0.000 -1.940 -0.745 -0.777
SMY C13 C CH2 0.000 -1.381 -2.066 -1.100
SMY H13 H H 0.000 -0.373 -2.153 -0.690
SMY H13A H H 0.000 -1.345 -2.199 -2.183
SMY C12 C CH2 0.000 -2.281 -3.140 -0.482
SMY H12A H H 0.000 -2.229 -3.076 0.607
SMY H12 H H 0.000 -1.943 -4.127 -0.804
SMY C15 C CH2 0.000 -3.362 -0.501 -1.064
SMY H15 H H 0.000 -3.526 -0.477 -2.143
SMY H15A H H 0.000 -3.672 0.451 -0.628
SMY C16 C CH2 0.000 -4.184 -1.638 -0.446
SMY H16 H H 0.000 -5.230 -1.533 -0.742
SMY H16A H H 0.000 -4.108 -1.593 0.642
SMY N11 N NT 0.000 -3.666 -2.927 -0.922
SMY C6 C CR6 0.000 -4.483 -3.971 -0.517
SMY N1 N NRD6 0.000 -4.711 -4.174 0.773
SMY C5 C CR6 0.000 -5.072 -4.819 -1.473
SMY C9 C CH1 0.000 -4.909 -4.721 -2.981
SMY H9 H H 0.000 -3.947 -5.149 -3.296
SMY C10 C CH3 0.000 -5.032 -3.268 -3.444
SMY H10B H H 0.000 -5.022 -3.231 -4.503
SMY H10A H H 0.000 -5.940 -2.857 -3.086
SMY H10 H H 0.000 -4.218 -2.705 -3.065
SMY S8 S S2 0.000 -6.303 -5.724 -3.626
SMY C7 C CH2 0.000 -6.481 -6.723 -2.100
SMY H7 H H 0.000 -5.930 -7.665 -2.154
SMY H7A H H 0.000 -7.526 -6.928 -1.857
SMY C4 C CR6 0.000 -5.872 -5.838 -1.023
SMY N3 N NRD6 0.000 -6.052 -5.975 0.296
SMY C2 C CR16 0.000 -5.487 -5.165 1.161
SMY H2 H H 0.000 -5.664 -5.315 2.219
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
SMY O18 n/a C17 START
SMY C17 O18 N14 .
SMY C19 C17 C20 .
SMY H19 C19 . .
SMY N30 C19 HN30 .
SMY HN3A N30 . .
SMY HN30 N30 . .
SMY C20 C19 C21 .
SMY H20 C20 . .
SMY H20A C20 . .
SMY C21 C20 C25 .
SMY C25 C21 C29 .
SMY C29 C25 C28 .
SMY H29 C29 . .
SMY C28 C29 C27 .
SMY H28 C28 . .
SMY C27 C28 C26 .
SMY H27 C27 . .
SMY C26 C27 C24 .
SMY H26 C26 . .
SMY C24 C26 N23 .
SMY N23 C24 C22 .
SMY HN23 N23 . .
SMY C22 N23 H22 .
SMY H22 C22 . .
SMY N14 C17 C15 .
SMY C13 N14 C12 .
SMY H13 C13 . .
SMY H13A C13 . .
SMY C12 C13 H12 .
SMY H12A C12 . .
SMY H12 C12 . .
SMY C15 N14 C16 .
SMY H15 C15 . .
SMY H15A C15 . .
SMY C16 C15 N11 .
SMY H16 C16 . .
SMY H16A C16 . .
SMY N11 C16 C6 .
SMY C6 N11 C5 .
SMY N1 C6 . .
SMY C5 C6 C9 .
SMY C9 C5 S8 .
SMY H9 C9 . .
SMY C10 C9 H10 .
SMY H10B C10 . .
SMY H10A C10 . .
SMY H10 C10 . .
SMY S8 C9 C7 .
SMY C7 S8 C4 .
SMY H7 C7 . .
SMY H7A C7 . .
SMY C4 C7 N3 .
SMY N3 C4 C2 .
SMY C2 N3 H2 .
SMY H2 C2 . END
SMY N1 C2 . ADD
SMY C4 C5 . ADD
SMY N11 C12 . ADD
SMY C21 C22 . ADD
SMY C24 C25 . 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
SMY N1 C2 double 1.337 0.020
SMY N1 C6 single 1.350 0.020
SMY C2 N3 single 1.337 0.020
SMY N3 C4 double 1.350 0.020
SMY C4 C5 single 1.487 0.020
SMY C4 C7 single 1.511 0.020
SMY C5 C6 double 1.487 0.020
SMY C9 C5 single 1.480 0.020
SMY C6 N11 single 1.405 0.020
SMY C7 S8 single 1.762 0.020
SMY S8 C9 single 1.765 0.020
SMY C10 C9 single 1.524 0.020
SMY N11 C12 single 1.469 0.020
SMY N11 C16 single 1.469 0.020
SMY C12 C13 single 1.524 0.020
SMY C13 N14 single 1.455 0.020
SMY C15 N14 single 1.455 0.020
SMY N14 C17 single 1.330 0.020
SMY C16 C15 single 1.524 0.020
SMY C17 O18 double 1.220 0.020
SMY C19 C17 single 1.500 0.020
SMY C20 C19 single 1.524 0.020
SMY N30 C19 single 1.450 0.020
SMY C21 C20 single 1.510 0.020
SMY C21 C22 double 1.387 0.020
SMY C25 C21 single 1.490 0.020
SMY C22 N23 single 1.350 0.020
SMY N23 C24 single 1.340 0.020
SMY C24 C25 double 1.490 0.020
SMY C24 C26 single 1.390 0.020
SMY C29 C25 single 1.390 0.020
SMY C26 C27 double 1.390 0.020
SMY C27 C28 single 1.390 0.020
SMY C28 C29 double 1.390 0.020
SMY H2 C2 single 1.083 0.020
SMY H7 C7 single 1.092 0.020
SMY H7A C7 single 1.092 0.020
SMY H9 C9 single 1.099 0.020
SMY H10 C10 single 1.059 0.020
SMY H10A C10 single 1.059 0.020
SMY H10B C10 single 1.059 0.020
SMY H12 C12 single 1.092 0.020
SMY H12A C12 single 1.092 0.020
SMY H13 C13 single 1.092 0.020
SMY H13A C13 single 1.092 0.020
SMY H15 C15 single 1.092 0.020
SMY H15A C15 single 1.092 0.020
SMY H16 C16 single 1.092 0.020
SMY H16A C16 single 1.092 0.020
SMY H19 C19 single 1.099 0.020
SMY H20 C20 single 1.092 0.020
SMY H20A C20 single 1.092 0.020
SMY H22 C22 single 1.083 0.020
SMY HN23 N23 single 1.040 0.020
SMY H26 C26 single 1.083 0.020
SMY H27 C27 single 1.083 0.020
SMY H28 C28 single 1.083 0.020
SMY H29 C29 single 1.083 0.020
SMY HN30 N30 single 1.010 0.020
SMY HN3A N30 single 1.010 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
SMY O18 C17 C19 120.500 3.000
SMY O18 C17 N14 123.000 3.000
SMY C19 C17 N14 116.500 3.000
SMY C17 C19 H19 108.810 3.000
SMY C17 C19 N30 109.470 3.000
SMY C17 C19 C20 109.470 3.000
SMY H19 C19 N30 109.470 3.000
SMY H19 C19 C20 108.340 3.000
SMY N30 C19 C20 109.470 3.000
SMY C19 N30 HN3A 120.000 3.000
SMY C19 N30 HN30 120.000 3.000
SMY HN3A N30 HN30 120.000 3.000
SMY C19 C20 H20 109.470 3.000
SMY C19 C20 H20A 109.470 3.000
SMY C19 C20 C21 109.470 3.000
SMY H20 C20 H20A 107.900 3.000
SMY H20 C20 C21 109.470 3.000
SMY H20A C20 C21 109.470 3.000
SMY C20 C21 C25 126.000 3.000
SMY C20 C21 C22 126.000 3.000
SMY C25 C21 C22 108.000 3.000
SMY C21 C25 C29 126.000 3.000
SMY C21 C25 C24 108.000 3.000
SMY C29 C25 C24 120.000 3.000
SMY C25 C29 H29 120.000 3.000
SMY C25 C29 C28 120.000 3.000
SMY H29 C29 C28 120.000 3.000
SMY C29 C28 H28 120.000 3.000
SMY C29 C28 C27 120.000 3.000
SMY H28 C28 C27 120.000 3.000
SMY C28 C27 H27 120.000 3.000
SMY C28 C27 C26 120.000 3.000
SMY H27 C27 C26 120.000 3.000
SMY C27 C26 H26 120.000 3.000
SMY C27 C26 C24 120.000 3.000
SMY H26 C26 C24 120.000 3.000
SMY C26 C24 N23 132.000 3.000
SMY C26 C24 C25 120.000 3.000
SMY N23 C24 C25 108.000 3.000
SMY C24 N23 HN23 126.000 3.000
SMY C24 N23 C22 108.000 3.000
SMY HN23 N23 C22 126.000 3.000
SMY N23 C22 H22 126.000 3.000
SMY N23 C22 C21 108.000 3.000
SMY H22 C22 C21 126.000 3.000
SMY C17 N14 C13 127.000 3.000
SMY C17 N14 C15 127.000 3.000
SMY C13 N14 C15 120.000 3.000
SMY N14 C13 H13 109.470 3.000
SMY N14 C13 H13A 109.470 3.000
SMY N14 C13 C12 105.000 3.000
SMY H13 C13 H13A 107.900 3.000
SMY H13 C13 C12 109.470 3.000
SMY H13A C13 C12 109.470 3.000
SMY C13 C12 H12A 109.470 3.000
SMY C13 C12 H12 109.470 3.000
SMY C13 C12 N11 109.470 3.000
SMY H12A C12 H12 107.900 3.000
SMY H12A C12 N11 109.470 3.000
SMY H12 C12 N11 109.470 3.000
SMY N14 C15 H15 109.470 3.000
SMY N14 C15 H15A 109.470 3.000
SMY N14 C15 C16 105.000 3.000
SMY H15 C15 H15A 107.900 3.000
SMY H15 C15 C16 109.470 3.000
SMY H15A C15 C16 109.470 3.000
SMY C15 C16 H16 109.470 3.000
SMY C15 C16 H16A 109.470 3.000
SMY C15 C16 N11 109.470 3.000
SMY H16 C16 H16A 107.900 3.000
SMY H16 C16 N11 109.470 3.000
SMY H16A C16 N11 109.470 3.000
SMY C16 N11 C6 109.500 3.000
SMY C16 N11 C12 109.470 3.000
SMY C6 N11 C12 109.500 3.000
SMY N11 C6 N1 120.000 3.000
SMY N11 C6 C5 120.000 3.000
SMY N1 C6 C5 120.000 3.000
SMY C6 N1 C2 120.000 3.000
SMY C6 C5 C9 120.000 3.000
SMY C6 C5 C4 120.000 3.000
SMY C9 C5 C4 120.000 3.000
SMY C5 C9 H9 109.470 3.000
SMY C5 C9 C10 109.470 3.000
SMY C5 C9 S8 109.500 3.000
SMY H9 C9 C10 108.340 3.000
SMY H9 C9 S8 109.500 3.000
SMY C10 C9 S8 109.500 3.000
SMY C9 C10 H10B 109.470 3.000
SMY C9 C10 H10A 109.470 3.000
SMY C9 C10 H10 109.470 3.000
SMY H10B C10 H10A 109.470 3.000
SMY H10B C10 H10 109.470 3.000
SMY H10A C10 H10 109.470 3.000
SMY C9 S8 C7 94.531 3.000
SMY S8 C7 H7 109.500 3.000
SMY S8 C7 H7A 109.500 3.000
SMY S8 C7 C4 109.500 3.000
SMY H7 C7 H7A 107.900 3.000
SMY H7 C7 C4 109.470 3.000
SMY H7A C7 C4 109.470 3.000
SMY C7 C4 N3 120.000 3.000
SMY C7 C4 C5 120.000 3.000
SMY N3 C4 C5 120.000 3.000
SMY C4 N3 C2 120.000 3.000
SMY N3 C2 H2 120.000 3.000
SMY N3 C2 N1 120.000 3.000
SMY H2 C2 N1 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
SMY var_1 O18 C17 C19 C20 -99.915 20.000 3
SMY var_2 C17 C19 N30 HN30 -60.037 20.000 1
SMY var_3 C17 C19 C20 C21 -174.986 20.000 3
SMY var_4 C19 C20 C21 C25 84.674 20.000 2
SMY CONST_1 C20 C21 C22 N23 180.000 0.000 0
SMY CONST_2 C20 C21 C25 C29 0.000 0.000 0
SMY CONST_3 C21 C25 C29 C28 180.000 0.000 0
SMY CONST_4 C25 C29 C28 C27 0.000 0.000 0
SMY CONST_5 C29 C28 C27 C26 0.000 0.000 0
SMY CONST_6 C28 C27 C26 C24 0.000 0.000 0
SMY CONST_7 C27 C26 C24 N23 180.000 0.000 0
SMY CONST_8 C26 C24 C25 C21 180.000 0.000 0
SMY CONST_9 C26 C24 N23 C22 180.000 0.000 0
SMY CONST_10 C24 N23 C22 C21 0.000 0.000 0
SMY CONST_11 O18 C17 N14 C15 180.000 0.000 0
SMY var_5 C17 N14 C13 C12 120.000 20.000 1
SMY var_6 N14 C13 C12 N11 60.000 20.000 3
SMY var_7 C17 N14 C15 C16 -120.000 20.000 1
SMY var_8 N14 C15 C16 N11 -60.000 20.000 3
SMY var_9 C15 C16 N11 C6 180.000 20.000 1
SMY var_10 C16 N11 C12 C13 -60.000 20.000 1
SMY var_11 C16 N11 C6 C5 121.467 20.000 1
SMY CONST_12 N11 C6 N1 C2 180.000 0.000 0
SMY CONST_13 C6 N1 C2 N3 0.000 0.000 0
SMY CONST_14 N11 C6 C5 C9 0.000 0.000 0
SMY var_12 C6 C5 C9 S8 -150.000 20.000 1
SMY var_13 C5 C9 C10 H10 66.127 20.000 3
SMY var_14 C5 C9 S8 C7 -30.000 20.000 1
SMY var_15 C9 S8 C7 C4 30.000 20.000 1
SMY var_16 S8 C7 C4 N3 150.000 20.000 2
SMY CONST_15 C7 C4 C5 C6 180.000 0.000 0
SMY CONST_16 C7 C4 N3 C2 180.000 0.000 0
SMY CONST_17 C4 N3 C2 N1 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
SMY chir_01 C9 C5 S8 C10 negativ
SMY chir_02 N11 C6 C12 C16 positiv
SMY chir_03 C19 C17 C20 N30 negativ
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
SMY plan-1 N1 0.020
SMY plan-1 C2 0.020
SMY plan-1 C6 0.020
SMY plan-1 N3 0.020
SMY plan-1 C4 0.020
SMY plan-1 C5 0.020
SMY plan-1 H2 0.020
SMY plan-1 C7 0.020
SMY plan-1 C9 0.020
SMY plan-1 N11 0.020
SMY plan-2 N14 0.020
SMY plan-2 C13 0.020
SMY plan-2 C15 0.020
SMY plan-2 C17 0.020
SMY plan-3 C17 0.020
SMY plan-3 N14 0.020
SMY plan-3 O18 0.020
SMY plan-3 C19 0.020
SMY plan-4 C21 0.020
SMY plan-4 C20 0.020
SMY plan-4 C22 0.020
SMY plan-4 C25 0.020
SMY plan-4 N23 0.020
SMY plan-4 H22 0.020
SMY plan-4 C24 0.020
SMY plan-4 HN23 0.020
SMY plan-4 C26 0.020
SMY plan-4 C27 0.020
SMY plan-4 C28 0.020
SMY plan-4 C29 0.020
SMY plan-4 H26 0.020
SMY plan-4 H27 0.020
SMY plan-4 H28 0.020
SMY plan-4 H29 0.020
SMY plan-5 N30 0.020
SMY plan-5 C19 0.020
SMY plan-5 HN30 0.020
SMY plan-5 HN3A 0.020
# ------------------------------------------------------
|
