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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
LIY LIY '6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-' non-polymer 62 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIY
#
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
LIY N4 N NH2 0.000 0.000 0.000 0.000
LIY HN41 H H 0.000 0.673 -0.283 -0.713
LIY HN42 H H 0.000 0.359 0.442 0.847
LIY C2 C CR6 0.000 -1.384 -0.213 -0.180
LIY N1 N NRD6 0.000 -1.965 0.437 -1.206
LIY N2 N NRD6 0.000 -1.984 -1.044 0.695
LIY C3 C CR6 0.000 -3.305 -1.224 0.494
LIY C6 C CH2 0.000 -3.977 -2.144 1.462
LIY H61 H H 0.000 -3.249 -2.893 1.778
LIY H62 H H 0.000 -4.802 -2.636 0.943
LIY C20 C CH3 0.000 -4.512 -1.405 2.684
LIY H203 H H 0.000 -5.220 -0.677 2.378
LIY H202 H H 0.000 -4.980 -2.094 3.340
LIY H201 H H 0.000 -3.713 -0.927 3.189
LIY C4 C CR6 0.000 -4.017 -0.618 -0.521
LIY C1 C CR6 0.000 -3.287 0.211 -1.349
LIY N3 N NH2 0.000 -3.950 0.868 -2.415
LIY HN32 H H 0.000 -4.624 1.616 -2.237
LIY HN31 H H 0.000 -3.771 0.610 -3.387
LIY C12 C CR6 0.000 -5.436 -0.842 -0.696
LIY C7 C CR16 0.000 -5.877 -1.881 -1.503
LIY H7 H H 0.000 -5.164 -2.526 -2.001
LIY C11 C CR16 0.000 -6.360 -0.016 -0.049
LIY H11 H H 0.000 -5.995 0.789 0.578
LIY C10 C CR6 0.000 -7.751 -0.196 -0.187
LIY N5 N N 0.000 -8.675 0.616 0.471
LIY C16 C CH2 0.000 -8.234 1.693 1.353
LIY H161 H H 0.000 -7.376 1.330 1.922
LIY H162 H H 0.000 -9.053 1.922 2.037
LIY C17 C CH2 0.000 -7.843 2.950 0.586
LIY H171 H H 0.000 -7.022 2.689 -0.085
LIY H172 H H 0.000 -7.496 3.688 1.312
LIY C18 C CH2 0.000 -8.998 3.531 -0.222
LIY H181 H H 0.000 -9.815 3.809 0.448
LIY H182 H H 0.000 -9.354 2.793 -0.943
LIY O1 O O2 0.000 -8.536 4.685 -0.912
LIY C19 C CH3 0.000 -9.577 5.291 -1.667
LIY H193 H H 0.000 -10.510 5.081 -1.213
LIY H192 H H 0.000 -9.426 6.339 -1.697
LIY H191 H H 0.000 -9.568 4.905 -2.653
LIY C15 C CH1 0.000 -10.122 0.366 0.363
LIY H15 H H 0.000 -10.607 1.352 0.364
LIY C14 C CH2 0.000 -10.473 -0.286 -0.980
LIY H141 H H 0.000 -10.289 0.442 -1.773
LIY H142 H H 0.000 -11.533 -0.549 -0.967
LIY C13 C CH2 0.000 -9.642 -1.536 -1.234
LIY H131 H H 0.000 -9.810 -1.868 -2.260
LIY H132 H H 0.000 -9.961 -2.318 -0.542
LIY C9 C CR6 0.000 -8.175 -1.251 -1.030
LIY C8 C CR16 0.000 -7.242 -2.088 -1.667
LIY H8 H H 0.000 -7.590 -2.901 -2.291
LIY C21 C CR6 0.000 -10.696 -0.395 1.552
LIY C26 C CR16 0.000 -9.949 -1.405 2.151
LIY H26 H H 0.000 -8.964 -1.650 1.774
LIY C25 C CR16 0.000 -10.475 -2.101 3.240
LIY H25 H H 0.000 -9.898 -2.888 3.710
LIY C24 C CR16 0.000 -11.744 -1.785 3.724
LIY H24 H H 0.000 -12.152 -2.326 4.568
LIY C23 C CR16 0.000 -12.488 -0.771 3.120
LIY H23 H H 0.000 -13.473 -0.524 3.496
LIY C22 C CR16 0.000 -11.963 -0.075 2.031
LIY H22 H H 0.000 -12.539 0.713 1.561
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
LIY N4 n/a C2 START
LIY HN41 N4 . .
LIY HN42 N4 . .
LIY C2 N4 N2 .
LIY N1 C2 . .
LIY N2 C2 C3 .
LIY C3 N2 C4 .
LIY C6 C3 C20 .
LIY H61 C6 . .
LIY H62 C6 . .
LIY C20 C6 H201 .
LIY H203 C20 . .
LIY H202 C20 . .
LIY H201 C20 . .
LIY C4 C3 C12 .
LIY C1 C4 N3 .
LIY N3 C1 HN31 .
LIY HN32 N3 . .
LIY HN31 N3 . .
LIY C12 C4 C11 .
LIY C7 C12 H7 .
LIY H7 C7 . .
LIY C11 C12 C10 .
LIY H11 C11 . .
LIY C10 C11 N5 .
LIY N5 C10 C15 .
LIY C16 N5 C17 .
LIY H161 C16 . .
LIY H162 C16 . .
LIY C17 C16 C18 .
LIY H171 C17 . .
LIY H172 C17 . .
LIY C18 C17 O1 .
LIY H181 C18 . .
LIY H182 C18 . .
LIY O1 C18 C19 .
LIY C19 O1 H191 .
LIY H193 C19 . .
LIY H192 C19 . .
LIY H191 C19 . .
LIY C15 N5 C21 .
LIY H15 C15 . .
LIY C14 C15 C13 .
LIY H141 C14 . .
LIY H142 C14 . .
LIY C13 C14 C9 .
LIY H131 C13 . .
LIY H132 C13 . .
LIY C9 C13 C8 .
LIY C8 C9 H8 .
LIY H8 C8 . .
LIY C21 C15 C26 .
LIY C26 C21 C25 .
LIY H26 C26 . .
LIY C25 C26 C24 .
LIY H25 C25 . .
LIY C24 C25 C23 .
LIY H24 C24 . .
LIY C23 C24 C22 .
LIY H23 C23 . .
LIY C22 C23 H22 .
LIY H22 C22 . END
LIY N1 C1 . ADD
LIY C7 C8 . ADD
LIY C10 C9 . ADD
LIY C21 C22 . 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
LIY N1 C1 single 1.350 0.020
LIY N1 C2 double 1.350 0.020
LIY N3 C1 single 1.355 0.020
LIY HN31 N3 single 1.010 0.020
LIY HN32 N3 single 1.010 0.020
LIY C12 C4 single 1.487 0.020
LIY C1 C4 double 1.487 0.020
LIY C4 C3 single 1.487 0.020
LIY C6 C3 single 1.511 0.020
LIY C20 C6 single 1.513 0.020
LIY H61 C6 single 1.092 0.020
LIY H62 C6 single 1.092 0.020
LIY C7 C8 single 1.390 0.020
LIY C7 C12 double 1.390 0.020
LIY H7 C7 single 1.083 0.020
LIY C8 C9 double 1.390 0.020
LIY H8 C8 single 1.083 0.020
LIY C10 C9 single 1.487 0.020
LIY N5 C10 single 1.400 0.020
LIY C10 C11 double 1.390 0.020
LIY C13 C14 single 1.524 0.020
LIY C9 C13 single 1.511 0.020
LIY H131 C13 single 1.092 0.020
LIY H132 C13 single 1.092 0.020
LIY C21 C15 single 1.480 0.020
LIY C14 C15 single 1.524 0.020
LIY C15 N5 single 1.455 0.020
LIY H15 C15 single 1.099 0.020
LIY C17 C16 single 1.524 0.020
LIY C18 C17 single 1.524 0.020
LIY H171 C17 single 1.092 0.020
LIY H172 C17 single 1.092 0.020
LIY H201 C20 single 1.059 0.020
LIY H202 C20 single 1.059 0.020
LIY H203 C20 single 1.059 0.020
LIY C26 C21 double 1.390 0.020
LIY C21 C22 single 1.390 0.020
LIY C22 C23 double 1.390 0.020
LIY H22 C22 single 1.083 0.020
LIY C24 C25 double 1.390 0.020
LIY C23 C24 single 1.390 0.020
LIY H24 C24 single 1.083 0.020
LIY C25 C26 single 1.390 0.020
LIY H26 C26 single 1.083 0.020
LIY C3 N2 double 1.350 0.020
LIY N2 C2 single 1.350 0.020
LIY C2 N4 single 1.355 0.020
LIY HN41 N4 single 1.010 0.020
LIY HN42 N4 single 1.010 0.020
LIY C11 C12 single 1.390 0.020
LIY H11 C11 single 1.083 0.020
LIY H141 C14 single 1.092 0.020
LIY H142 C14 single 1.092 0.020
LIY H23 C23 single 1.083 0.020
LIY H25 C25 single 1.083 0.020
LIY C16 N5 single 1.455 0.020
LIY H161 C16 single 1.092 0.020
LIY H162 C16 single 1.092 0.020
LIY O1 C18 single 1.426 0.020
LIY H181 C18 single 1.092 0.020
LIY H182 C18 single 1.092 0.020
LIY C19 O1 single 1.426 0.020
LIY H191 C19 single 1.059 0.020
LIY H192 C19 single 1.059 0.020
LIY H193 C19 single 1.059 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
LIY HN41 N4 HN42 120.000 3.000
LIY HN41 N4 C2 120.000 3.000
LIY HN42 N4 C2 120.000 3.000
LIY N4 C2 N1 120.000 3.000
LIY N4 C2 N2 120.000 3.000
LIY N1 C2 N2 120.000 3.000
LIY C2 N1 C1 120.000 3.000
LIY C2 N2 C3 120.000 3.000
LIY N2 C3 C6 120.000 3.000
LIY N2 C3 C4 120.000 3.000
LIY C6 C3 C4 120.000 3.000
LIY C3 C6 H61 109.470 3.000
LIY C3 C6 H62 109.470 3.000
LIY C3 C6 C20 109.500 3.000
LIY H61 C6 H62 107.900 3.000
LIY H61 C6 C20 109.470 3.000
LIY H62 C6 C20 109.470 3.000
LIY C6 C20 H203 109.470 3.000
LIY C6 C20 H202 109.470 3.000
LIY C6 C20 H201 109.470 3.000
LIY H203 C20 H202 109.470 3.000
LIY H203 C20 H201 109.470 3.000
LIY H202 C20 H201 109.470 3.000
LIY C3 C4 C1 120.000 3.000
LIY C3 C4 C12 120.000 3.000
LIY C1 C4 C12 120.000 3.000
LIY C4 C1 N3 120.000 3.000
LIY C4 C1 N1 120.000 3.000
LIY N3 C1 N1 120.000 3.000
LIY C1 N3 HN32 120.000 3.000
LIY C1 N3 HN31 120.000 3.000
LIY HN32 N3 HN31 120.000 3.000
LIY C4 C12 C7 120.000 3.000
LIY C4 C12 C11 120.000 3.000
LIY C7 C12 C11 120.000 3.000
LIY C12 C7 H7 120.000 3.000
LIY C12 C7 C8 120.000 3.000
LIY H7 C7 C8 120.000 3.000
LIY C12 C11 H11 120.000 3.000
LIY C12 C11 C10 120.000 3.000
LIY H11 C11 C10 120.000 3.000
LIY C11 C10 N5 120.000 3.000
LIY C11 C10 C9 120.000 3.000
LIY N5 C10 C9 120.000 3.000
LIY C10 N5 C16 120.000 3.000
LIY C10 N5 C15 120.000 3.000
LIY C16 N5 C15 112.000 3.000
LIY N5 C16 H161 109.470 3.000
LIY N5 C16 H162 109.470 3.000
LIY N5 C16 C17 105.000 3.000
LIY H161 C16 H162 107.900 3.000
LIY H161 C16 C17 109.470 3.000
LIY H162 C16 C17 109.470 3.000
LIY C16 C17 H171 109.470 3.000
LIY C16 C17 H172 109.470 3.000
LIY C16 C17 C18 111.000 3.000
LIY H171 C17 H172 107.900 3.000
LIY H171 C17 C18 109.470 3.000
LIY H172 C17 C18 109.470 3.000
LIY C17 C18 H181 109.470 3.000
LIY C17 C18 H182 109.470 3.000
LIY C17 C18 O1 109.470 3.000
LIY H181 C18 H182 107.900 3.000
LIY H181 C18 O1 109.470 3.000
LIY H182 C18 O1 109.470 3.000
LIY C18 O1 C19 111.800 3.000
LIY O1 C19 H193 109.470 3.000
LIY O1 C19 H192 109.470 3.000
LIY O1 C19 H191 109.470 3.000
LIY H193 C19 H192 109.470 3.000
LIY H193 C19 H191 109.470 3.000
LIY H192 C19 H191 109.470 3.000
LIY N5 C15 H15 109.470 3.000
LIY N5 C15 C14 105.000 3.000
LIY N5 C15 C21 109.500 3.000
LIY H15 C15 C14 108.340 3.000
LIY H15 C15 C21 109.470 3.000
LIY C14 C15 C21 109.470 3.000
LIY C15 C14 H141 109.470 3.000
LIY C15 C14 H142 109.470 3.000
LIY C15 C14 C13 111.000 3.000
LIY H141 C14 H142 107.900 3.000
LIY H141 C14 C13 109.470 3.000
LIY H142 C14 C13 109.470 3.000
LIY C14 C13 H131 109.470 3.000
LIY C14 C13 H132 109.470 3.000
LIY C14 C13 C9 109.470 3.000
LIY H131 C13 H132 107.900 3.000
LIY H131 C13 C9 109.470 3.000
LIY H132 C13 C9 109.470 3.000
LIY C13 C9 C8 120.000 3.000
LIY C13 C9 C10 120.000 3.000
LIY C8 C9 C10 120.000 3.000
LIY C9 C8 H8 120.000 3.000
LIY C9 C8 C7 120.000 3.000
LIY H8 C8 C7 120.000 3.000
LIY C15 C21 C26 120.000 3.000
LIY C15 C21 C22 120.000 3.000
LIY C26 C21 C22 120.000 3.000
LIY C21 C26 H26 120.000 3.000
LIY C21 C26 C25 120.000 3.000
LIY H26 C26 C25 120.000 3.000
LIY C26 C25 H25 120.000 3.000
LIY C26 C25 C24 120.000 3.000
LIY H25 C25 C24 120.000 3.000
LIY C25 C24 H24 120.000 3.000
LIY C25 C24 C23 120.000 3.000
LIY H24 C24 C23 120.000 3.000
LIY C24 C23 H23 120.000 3.000
LIY C24 C23 C22 120.000 3.000
LIY H23 C23 C22 120.000 3.000
LIY C23 C22 H22 120.000 3.000
LIY C23 C22 C21 120.000 3.000
LIY H22 C22 C21 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
LIY CONST_1 HN42 N4 C2 N2 -63.197 0.000 0
LIY CONST_2 N4 C2 N1 C1 180.000 0.000 0
LIY CONST_3 C2 N1 C1 C4 0.000 0.000 0
LIY CONST_4 N4 C2 N2 C3 180.000 0.000 0
LIY CONST_5 C2 N2 C3 C4 0.000 0.000 0
LIY var_1 N2 C3 C6 C20 89.904 20.000 2
LIY var_2 C3 C6 C20 H201 -60.027 20.000 3
LIY CONST_6 N2 C3 C4 C12 180.000 0.000 0
LIY CONST_7 C3 C4 C1 N3 180.000 0.000 0
LIY CONST_8 C4 C1 N3 HN31 -110.530 0.000 0
LIY CONST_9 C3 C4 C12 C11 0.000 0.000 0
LIY CONST_10 C4 C12 C7 C8 180.000 0.000 0
LIY CONST_11 C12 C7 C8 C9 0.000 0.000 0
LIY CONST_12 C4 C12 C11 C10 180.000 0.000 0
LIY CONST_13 C12 C11 C10 N5 180.000 0.000 0
LIY CONST_14 C11 C10 C9 C13 180.000 0.000 0
LIY var_3 C11 C10 N5 C15 180.000 20.000 1
LIY var_4 C10 N5 C16 C17 80.992 20.000 1
LIY var_5 N5 C16 C17 C18 60.840 20.000 3
LIY var_6 C16 C17 C18 O1 -179.276 20.000 3
LIY var_7 C17 C18 O1 C19 -178.902 20.000 1
LIY var_8 C18 O1 C19 H191 -92.388 20.000 1
LIY var_9 C10 N5 C15 C21 90.000 20.000 3
LIY var_10 N5 C15 C14 C13 60.000 20.000 3
LIY var_11 C15 C14 C13 C9 -60.000 20.000 3
LIY var_12 C14 C13 C9 C8 -150.000 20.000 2
LIY CONST_15 C13 C9 C8 C7 180.000 0.000 0
LIY var_13 N5 C15 C21 C26 -37.395 20.000 1
LIY CONST_16 C15 C21 C22 C23 180.000 0.000 0
LIY CONST_17 C15 C21 C26 C25 180.000 0.000 0
LIY CONST_18 C21 C26 C25 C24 0.000 0.000 0
LIY CONST_19 C26 C25 C24 C23 0.000 0.000 0
LIY CONST_20 C25 C24 C23 C22 0.000 0.000 0
LIY CONST_21 C24 C23 C22 C21 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
LIY chir_01 C15 C21 C14 N5 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
LIY plan-1 N1 0.020
LIY plan-1 C1 0.020
LIY plan-1 C2 0.020
LIY plan-1 C4 0.020
LIY plan-1 C3 0.020
LIY plan-1 N2 0.020
LIY plan-1 C12 0.020
LIY plan-1 N3 0.020
LIY plan-1 C6 0.020
LIY plan-1 N4 0.020
LIY plan-1 HN32 0.020
LIY plan-1 HN31 0.020
LIY plan-1 HN41 0.020
LIY plan-1 HN42 0.020
LIY plan-2 N3 0.020
LIY plan-2 C1 0.020
LIY plan-2 HN31 0.020
LIY plan-2 HN32 0.020
LIY plan-3 C7 0.020
LIY plan-3 C8 0.020
LIY plan-3 C12 0.020
LIY plan-3 H7 0.020
LIY plan-3 C10 0.020
LIY plan-3 C11 0.020
LIY plan-3 C9 0.020
LIY plan-3 H8 0.020
LIY plan-3 N5 0.020
LIY plan-3 C4 0.020
LIY plan-3 H11 0.020
LIY plan-3 C13 0.020
LIY plan-4 C21 0.020
LIY plan-4 C15 0.020
LIY plan-4 C22 0.020
LIY plan-4 C26 0.020
LIY plan-4 C24 0.020
LIY plan-4 C23 0.020
LIY plan-4 C25 0.020
LIY plan-4 H22 0.020
LIY plan-4 H24 0.020
LIY plan-4 H26 0.020
LIY plan-4 H23 0.020
LIY plan-4 H25 0.020
LIY plan-5 N4 0.020
LIY plan-5 C2 0.020
LIY plan-5 HN41 0.020
LIY plan-5 HN42 0.020
LIY plan-6 N5 0.020
LIY plan-6 C10 0.020
LIY plan-6 C15 0.020
LIY plan-6 C16 0.020
# ------------------------------------------------------
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