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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
IOK IOK 'N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYL' non-polymer 56 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOK
#
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
IOK O14 O O 0.000 0.000 0.000 0.000
IOK C13 C C 0.000 0.457 0.493 -1.027
IOK N12 N NH1 0.000 -0.263 0.715 -2.193
IOK HN12 H H 0.000 0.210 1.128 -2.984
IOK C10 C CH1 0.000 -1.662 0.380 -2.318
IOK H10 H H 0.000 -2.005 -0.037 -1.361
IOK C11 C CH3 0.000 -1.841 -0.685 -3.397
IOK H113 H H 0.000 -1.212 -1.511 -3.186
IOK H112 H H 0.000 -2.850 -1.006 -3.414
IOK H111 H H 0.000 -1.584 -0.279 -4.341
IOK C9 C CH2 0.000 -2.509 1.622 -2.637
IOK H91 H H 0.000 -3.540 1.282 -2.756
IOK H92 H H 0.000 -2.146 2.019 -3.587
IOK C8 C CH2 0.000 -2.453 2.722 -1.566
IOK H81 H H 0.000 -1.415 3.054 -1.500
IOK H82 H H 0.000 -2.749 2.266 -0.619
IOK C1 C CR6 0.000 -3.343 3.905 -1.857
IOK C7 C CR16 0.000 -4.649 3.904 -1.392
IOK H7 H H 0.000 -5.027 3.062 -0.825
IOK C6 C CR16 0.000 -5.473 4.998 -1.660
IOK H6 H H 0.000 -6.495 5.007 -1.302
IOK C4 C CR6 0.000 -4.979 6.079 -2.391
IOK O5 O OH1 0.000 -5.782 7.147 -2.652
IOK HO5 H H 0.000 -5.279 7.819 -3.131
IOK C3 C CR16 0.000 -3.663 6.067 -2.854
IOK H3 H H 0.000 -3.281 6.906 -3.422
IOK C2 C CR16 0.000 -2.841 4.973 -2.585
IOK H2 H H 0.000 -1.818 4.958 -2.942
IOK C15 C CH2 0.000 1.915 0.930 -1.152
IOK H151 H H 0.000 1.935 1.786 -1.829
IOK H152 H H 0.000 2.460 0.098 -1.602
IOK C16 C CR5 0.000 2.550 1.300 0.132
IOK C24 C CR56 0.000 3.248 0.419 1.004
IOK C23 C CR16 0.000 3.554 -0.957 0.971
IOK H23 H H 0.000 3.231 -1.570 0.139
IOK C22 C CR16 0.000 4.280 -1.520 2.026
IOK H22 H H 0.000 4.518 -2.577 2.008
IOK C21 C CR16 0.000 4.699 -0.739 3.100
IOK H21 H H 0.000 5.260 -1.197 3.906
IOK C20 C CR16 0.000 4.408 0.628 3.155
IOK H20 H H 0.000 4.733 1.238 3.989
IOK C19 C CR56 0.000 3.682 1.178 2.093
IOK N18 N NR15 0.000 3.258 2.469 1.881
IOK HN18 H H 0.000 3.433 3.266 2.525
IOK C17 C CR5 0.000 2.573 2.554 0.698
IOK C25 C CR6 0.000 2.017 3.802 0.233
IOK C30 C CR16 0.000 2.781 4.648 -0.571
IOK H30 H H 0.000 3.791 4.368 -0.846
IOK C29 C CR16 0.000 2.245 5.855 -1.020
IOK H29 H H 0.000 2.837 6.512 -1.643
IOK C28 C CR16 0.000 0.944 6.215 -0.665
IOK H28 H H 0.000 0.527 7.151 -1.015
IOK C27 C CR16 0.000 0.181 5.369 0.140
IOK H27 H H 0.000 -0.828 5.649 0.417
IOK C26 C CR16 0.000 0.718 4.162 0.588
IOK H26 H H 0.000 0.125 3.504 1.212
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
IOK O14 n/a C13 START
IOK C13 O14 C15 .
IOK N12 C13 C10 .
IOK HN12 N12 . .
IOK C10 N12 C9 .
IOK H10 C10 . .
IOK C11 C10 H111 .
IOK H113 C11 . .
IOK H112 C11 . .
IOK H111 C11 . .
IOK C9 C10 C8 .
IOK H91 C9 . .
IOK H92 C9 . .
IOK C8 C9 C1 .
IOK H81 C8 . .
IOK H82 C8 . .
IOK C1 C8 C7 .
IOK C7 C1 C6 .
IOK H7 C7 . .
IOK C6 C7 C4 .
IOK H6 C6 . .
IOK C4 C6 C3 .
IOK O5 C4 HO5 .
IOK HO5 O5 . .
IOK C3 C4 C2 .
IOK H3 C3 . .
IOK C2 C3 H2 .
IOK H2 C2 . .
IOK C15 C13 C16 .
IOK H151 C15 . .
IOK H152 C15 . .
IOK C16 C15 C24 .
IOK C24 C16 C19 .
IOK C23 C24 C22 .
IOK H23 C23 . .
IOK C22 C23 C21 .
IOK H22 C22 . .
IOK C21 C22 C20 .
IOK H21 C21 . .
IOK C20 C21 H20 .
IOK H20 C20 . .
IOK C19 C24 N18 .
IOK N18 C19 C17 .
IOK HN18 N18 . .
IOK C17 N18 C25 .
IOK C25 C17 C30 .
IOK C30 C25 C29 .
IOK H30 C30 . .
IOK C29 C30 C28 .
IOK H29 C29 . .
IOK C28 C29 C27 .
IOK H28 C28 . .
IOK C27 C28 C26 .
IOK H27 C27 . .
IOK C26 C27 H26 .
IOK H26 C26 . END
IOK C1 C2 . ADD
IOK C16 C17 . ADD
IOK C19 C20 . ADD
IOK C25 C26 . 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
IOK C7 C1 single 1.390 0.020
IOK C1 C8 single 1.511 0.020
IOK C1 C2 double 1.390 0.020
IOK C2 C3 single 1.390 0.020
IOK H2 C2 single 1.083 0.020
IOK C3 C4 double 1.390 0.020
IOK H3 C3 single 1.083 0.020
IOK C4 C6 single 1.390 0.020
IOK O5 C4 single 1.362 0.020
IOK HO5 O5 single 0.967 0.020
IOK C6 C7 double 1.390 0.020
IOK H6 C6 single 1.083 0.020
IOK H7 C7 single 1.083 0.020
IOK C8 C9 single 1.524 0.020
IOK H81 C8 single 1.092 0.020
IOK H82 C8 single 1.092 0.020
IOK C9 C10 single 1.524 0.020
IOK H91 C9 single 1.092 0.020
IOK H92 C9 single 1.092 0.020
IOK C11 C10 single 1.524 0.020
IOK C10 N12 single 1.450 0.020
IOK H10 C10 single 1.099 0.020
IOK H111 C11 single 1.059 0.020
IOK H112 C11 single 1.059 0.020
IOK H113 C11 single 1.059 0.020
IOK N12 C13 single 1.330 0.020
IOK HN12 N12 single 1.010 0.020
IOK C13 O14 double 1.220 0.020
IOK C15 C13 single 1.510 0.020
IOK C16 C15 single 1.510 0.020
IOK H151 C15 single 1.092 0.020
IOK H152 C15 single 1.092 0.020
IOK C24 C16 single 1.490 0.020
IOK C16 C17 double 1.490 0.020
IOK C17 N18 single 1.340 0.020
IOK C25 C17 single 1.490 0.020
IOK N18 C19 single 1.340 0.020
IOK HN18 N18 single 1.040 0.020
IOK C19 C24 double 1.490 0.020
IOK C19 C20 single 1.390 0.020
IOK C20 C21 double 1.390 0.020
IOK H20 C20 single 1.083 0.020
IOK C21 C22 single 1.390 0.020
IOK H21 C21 single 1.083 0.020
IOK C22 C23 double 1.390 0.020
IOK H22 C22 single 1.083 0.020
IOK C23 C24 single 1.390 0.020
IOK H23 C23 single 1.083 0.020
IOK C25 C26 double 1.390 0.020
IOK C30 C25 single 1.390 0.020
IOK C26 C27 single 1.390 0.020
IOK H26 C26 single 1.083 0.020
IOK C27 C28 double 1.390 0.020
IOK H27 C27 single 1.083 0.020
IOK C28 C29 single 1.390 0.020
IOK H28 C28 single 1.083 0.020
IOK C29 C30 double 1.390 0.020
IOK H29 C29 single 1.083 0.020
IOK H30 C30 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
IOK O14 C13 N12 123.000 3.000
IOK O14 C13 C15 120.500 3.000
IOK N12 C13 C15 116.500 3.000
IOK C13 N12 HN12 120.000 3.000
IOK C13 N12 C10 121.500 3.000
IOK HN12 N12 C10 118.500 3.000
IOK N12 C10 H10 108.550 3.000
IOK N12 C10 C11 110.000 3.000
IOK N12 C10 C9 110.000 3.000
IOK H10 C10 C11 108.340 3.000
IOK H10 C10 C9 108.340 3.000
IOK C11 C10 C9 111.000 3.000
IOK C10 C11 H113 109.470 3.000
IOK C10 C11 H112 109.470 3.000
IOK C10 C11 H111 109.470 3.000
IOK H113 C11 H112 109.470 3.000
IOK H113 C11 H111 109.470 3.000
IOK H112 C11 H111 109.470 3.000
IOK C10 C9 H91 109.470 3.000
IOK C10 C9 H92 109.470 3.000
IOK C10 C9 C8 111.000 3.000
IOK H91 C9 H92 107.900 3.000
IOK H91 C9 C8 109.470 3.000
IOK H92 C9 C8 109.470 3.000
IOK C9 C8 H81 109.470 3.000
IOK C9 C8 H82 109.470 3.000
IOK C9 C8 C1 109.470 3.000
IOK H81 C8 H82 107.900 3.000
IOK H81 C8 C1 109.470 3.000
IOK H82 C8 C1 109.470 3.000
IOK C8 C1 C7 120.000 3.000
IOK C8 C1 C2 120.000 3.000
IOK C7 C1 C2 120.000 3.000
IOK C1 C7 H7 120.000 3.000
IOK C1 C7 C6 120.000 3.000
IOK H7 C7 C6 120.000 3.000
IOK C7 C6 H6 120.000 3.000
IOK C7 C6 C4 120.000 3.000
IOK H6 C6 C4 120.000 3.000
IOK C6 C4 O5 120.000 3.000
IOK C6 C4 C3 120.000 3.000
IOK O5 C4 C3 120.000 3.000
IOK C4 O5 HO5 109.470 3.000
IOK C4 C3 H3 120.000 3.000
IOK C4 C3 C2 120.000 3.000
IOK H3 C3 C2 120.000 3.000
IOK C3 C2 H2 120.000 3.000
IOK C3 C2 C1 120.000 3.000
IOK H2 C2 C1 120.000 3.000
IOK C13 C15 H151 109.470 3.000
IOK C13 C15 H152 109.470 3.000
IOK C13 C15 C16 109.500 3.000
IOK H151 C15 H152 107.900 3.000
IOK H151 C15 C16 109.470 3.000
IOK H152 C15 C16 109.470 3.000
IOK C15 C16 C24 126.000 3.000
IOK C15 C16 C17 126.000 3.000
IOK C24 C16 C17 108.000 3.000
IOK C16 C24 C23 126.000 3.000
IOK C16 C24 C19 108.000 3.000
IOK C23 C24 C19 120.000 3.000
IOK C24 C23 H23 120.000 3.000
IOK C24 C23 C22 120.000 3.000
IOK H23 C23 C22 120.000 3.000
IOK C23 C22 H22 120.000 3.000
IOK C23 C22 C21 120.000 3.000
IOK H22 C22 C21 120.000 3.000
IOK C22 C21 H21 120.000 3.000
IOK C22 C21 C20 120.000 3.000
IOK H21 C21 C20 120.000 3.000
IOK C21 C20 H20 120.000 3.000
IOK C21 C20 C19 120.000 3.000
IOK H20 C20 C19 120.000 3.000
IOK C24 C19 N18 108.000 3.000
IOK C24 C19 C20 120.000 3.000
IOK N18 C19 C20 132.000 3.000
IOK C19 N18 HN18 126.000 3.000
IOK C19 N18 C17 108.000 3.000
IOK HN18 N18 C17 126.000 3.000
IOK N18 C17 C25 108.000 3.000
IOK N18 C17 C16 108.000 3.000
IOK C25 C17 C16 126.000 3.000
IOK C17 C25 C30 120.000 3.000
IOK C17 C25 C26 120.000 3.000
IOK C30 C25 C26 120.000 3.000
IOK C25 C30 H30 120.000 3.000
IOK C25 C30 C29 120.000 3.000
IOK H30 C30 C29 120.000 3.000
IOK C30 C29 H29 120.000 3.000
IOK C30 C29 C28 120.000 3.000
IOK H29 C29 C28 120.000 3.000
IOK C29 C28 H28 120.000 3.000
IOK C29 C28 C27 120.000 3.000
IOK H28 C28 C27 120.000 3.000
IOK C28 C27 H27 120.000 3.000
IOK C28 C27 C26 120.000 3.000
IOK H27 C27 C26 120.000 3.000
IOK C27 C26 H26 120.000 3.000
IOK C27 C26 C25 120.000 3.000
IOK H26 C26 C25 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
IOK CONST_1 O14 C13 N12 C10 0.000 0.000 0
IOK var_1 C13 N12 C10 C9 120.079 20.000 3
IOK var_2 N12 C10 C11 H111 -66.144 20.000 3
IOK var_3 N12 C10 C9 C8 -60.822 20.000 3
IOK var_4 C10 C9 C8 C1 -177.021 20.000 3
IOK var_5 C9 C8 C1 C7 89.985 20.000 2
IOK CONST_2 C8 C1 C2 C3 180.000 0.000 0
IOK CONST_3 C8 C1 C7 C6 180.000 0.000 0
IOK CONST_4 C1 C7 C6 C4 0.000 0.000 0
IOK CONST_5 C7 C6 C4 C3 0.000 0.000 0
IOK var_6 C6 C4 O5 HO5 177.581 20.000 1
IOK CONST_6 C6 C4 C3 C2 0.000 0.000 0
IOK CONST_7 C4 C3 C2 C1 0.000 0.000 0
IOK var_7 O14 C13 C15 C16 -26.606 20.000 3
IOK var_8 C13 C15 C16 C24 89.995 20.000 2
IOK CONST_8 C15 C16 C17 N18 180.000 0.000 0
IOK CONST_9 C15 C16 C24 C19 180.000 0.000 0
IOK CONST_10 C16 C24 C23 C22 180.000 0.000 0
IOK CONST_11 C24 C23 C22 C21 0.000 0.000 0
IOK CONST_12 C23 C22 C21 C20 0.000 0.000 0
IOK CONST_13 C22 C21 C20 C19 0.000 0.000 0
IOK CONST_14 C16 C24 C19 N18 0.000 0.000 0
IOK CONST_15 C24 C19 C20 C21 0.000 0.000 0
IOK CONST_16 C24 C19 N18 C17 0.000 0.000 0
IOK CONST_17 C19 N18 C17 C25 180.000 0.000 0
IOK var_9 N18 C17 C25 C30 89.923 20.000 1
IOK CONST_18 C17 C25 C26 C27 180.000 0.000 0
IOK CONST_19 C17 C25 C30 C29 180.000 0.000 0
IOK CONST_20 C25 C30 C29 C28 0.000 0.000 0
IOK CONST_21 C30 C29 C28 C27 0.000 0.000 0
IOK CONST_22 C29 C28 C27 C26 0.000 0.000 0
IOK CONST_23 C28 C27 C26 C25 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
IOK chir_01 C10 C9 C11 N12 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
IOK plan-1 C1 0.020
IOK plan-1 C2 0.020
IOK plan-1 C7 0.020
IOK plan-1 C8 0.020
IOK plan-1 C3 0.020
IOK plan-1 C4 0.020
IOK plan-1 C6 0.020
IOK plan-1 H2 0.020
IOK plan-1 H3 0.020
IOK plan-1 O5 0.020
IOK plan-1 H6 0.020
IOK plan-1 H7 0.020
IOK plan-2 N12 0.020
IOK plan-2 C10 0.020
IOK plan-2 C13 0.020
IOK plan-2 HN12 0.020
IOK plan-3 C13 0.020
IOK plan-3 N12 0.020
IOK plan-3 O14 0.020
IOK plan-3 C15 0.020
IOK plan-3 HN12 0.020
IOK plan-4 C16 0.020
IOK plan-4 C15 0.020
IOK plan-4 C17 0.020
IOK plan-4 C24 0.020
IOK plan-4 N18 0.020
IOK plan-4 C25 0.020
IOK plan-4 C19 0.020
IOK plan-4 HN18 0.020
IOK plan-4 C20 0.020
IOK plan-4 C21 0.020
IOK plan-4 C22 0.020
IOK plan-4 C23 0.020
IOK plan-4 H20 0.020
IOK plan-4 H21 0.020
IOK plan-4 H22 0.020
IOK plan-4 H23 0.020
IOK plan-5 C25 0.020
IOK plan-5 C17 0.020
IOK plan-5 C26 0.020
IOK plan-5 C30 0.020
IOK plan-5 C27 0.020
IOK plan-5 C28 0.020
IOK plan-5 C29 0.020
IOK plan-5 H26 0.020
IOK plan-5 H27 0.020
IOK plan-5 H28 0.020
IOK plan-5 H29 0.020
IOK plan-5 H30 0.020
# ------------------------------------------------------
|
