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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
IM9 IM9 '2-{4-[4-({4-[2-methyl-1-(1-methyleth' non-polymer 61 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IM9
#
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
IM9 O29 O O 0.000 0.000 0.000 0.000
IM9 C28 C C 0.000 0.715 -0.327 0.941
IM9 C30 C CH2 0.000 0.103 -0.945 2.174
IM9 H301 H H 0.000 0.304 -0.288 3.023
IM9 H302 H H 0.000 0.577 -1.913 2.345
IM9 O31 O OH1 0.000 -1.317 -1.123 2.029
IM9 H31 H H 0.000 -1.658 -0.491 1.381
IM9 N25 N N 0.000 2.054 -0.143 0.859
IM9 C24 C CH2 0.000 2.970 -0.555 1.944
IM9 H241 H H 0.000 3.618 -1.362 1.596
IM9 H242 H H 0.000 2.393 -0.898 2.806
IM9 C23 C CH2 0.000 3.824 0.645 2.347
IM9 H232 H H 0.000 4.589 0.335 3.061
IM9 H231 H H 0.000 3.195 1.415 2.800
IM9 C26 C CH2 0.000 2.644 0.478 -0.338
IM9 H261 H H 0.000 1.869 0.837 -1.017
IM9 H262 H H 0.000 3.293 -0.224 -0.865
IM9 C27 C CH2 0.000 3.480 1.673 0.167
IM9 H271 H H 0.000 2.827 2.405 0.646
IM9 H272 H H 0.000 3.998 2.142 -0.672
IM9 N22 N NT 0.000 4.466 1.183 1.141
IM9 C19 C CR6 0.000 5.420 2.185 1.438
IM9 C18 C CR16 0.000 5.799 2.456 2.749
IM9 H18 H H 0.000 5.331 1.905 3.556
IM9 C17 C CR16 0.000 6.764 3.415 3.056
IM9 H17 H H 0.000 7.047 3.604 4.084
IM9 C20 C CR16 0.000 6.028 2.880 0.400
IM9 H20 H H 0.000 5.755 2.683 -0.630
IM9 C21 C CR16 0.000 6.991 3.833 0.706
IM9 H21 H H 0.000 7.474 4.365 -0.104
IM9 C16 C CR6 0.000 7.359 4.128 2.014
IM9 N15 N NH1 0.000 8.331 5.115 2.169
IM9 H15 H H 0.000 8.748 5.434 1.307
IM9 C14 C CR6 0.000 8.820 5.732 3.314
IM9 N13 N NRD6 0.000 9.931 6.435 3.117
IM9 C12 C CR16 0.000 10.544 7.076 4.113
IM9 H12 H H 0.000 11.458 7.624 3.920
IM9 C11 C CR16 0.000 10.018 7.045 5.394
IM9 H11 H H 0.000 10.506 7.547 6.220
IM9 N32 N NRD6 0.000 8.235 5.680 4.531
IM9 C10 C CR6 0.000 8.813 6.327 5.572
IM9 C9 C CR5 0.000 8.196 6.271 6.911
IM9 N4 N NR5 0.000 7.375 5.262 7.393
IM9 C2 C CH1 0.000 6.988 4.031 6.693
IM9 H2 H H 0.000 7.419 4.059 5.682
IM9 C3 C CH3 0.000 5.471 3.909 6.562
IM9 H3C3 H H 0.000 5.222 2.935 6.229
IM9 H3C2 H H 0.000 5.019 4.086 7.504
IM9 H3C1 H H 0.000 5.118 4.622 5.863
IM9 C1 C CH3 0.000 7.554 2.807 7.421
IM9 H1C3 H H 0.000 8.376 3.100 8.022
IM9 H1C2 H H 0.000 6.803 2.381 8.036
IM9 H1C1 H H 0.000 7.875 2.089 6.711
IM9 C8 C CR15 0.000 8.318 7.214 7.889
IM9 H8 H H 0.000 8.880 8.137 7.829
IM9 N7 N NRD5 0.000 7.610 6.779 8.939
IM9 C5 C CR5 0.000 7.041 5.625 8.646
IM9 C6 C CH3 0.000 6.158 4.808 9.559
IM9 H6C3 H H 0.000 6.472 3.796 9.544
IM9 H6C2 H H 0.000 6.227 5.183 10.548
IM9 H6C1 H H 0.000 5.153 4.870 9.229
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
IM9 O29 n/a C28 START
IM9 C28 O29 N25 .
IM9 C30 C28 O31 .
IM9 H301 C30 . .
IM9 H302 C30 . .
IM9 O31 C30 H31 .
IM9 H31 O31 . .
IM9 N25 C28 C26 .
IM9 C24 N25 C23 .
IM9 H241 C24 . .
IM9 H242 C24 . .
IM9 C23 C24 H231 .
IM9 H232 C23 . .
IM9 H231 C23 . .
IM9 C26 N25 C27 .
IM9 H261 C26 . .
IM9 H262 C26 . .
IM9 C27 C26 N22 .
IM9 H271 C27 . .
IM9 H272 C27 . .
IM9 N22 C27 C19 .
IM9 C19 N22 C20 .
IM9 C18 C19 C17 .
IM9 H18 C18 . .
IM9 C17 C18 H17 .
IM9 H17 C17 . .
IM9 C20 C19 C21 .
IM9 H20 C20 . .
IM9 C21 C20 C16 .
IM9 H21 C21 . .
IM9 C16 C21 N15 .
IM9 N15 C16 C14 .
IM9 H15 N15 . .
IM9 C14 N15 N32 .
IM9 N13 C14 C12 .
IM9 C12 N13 C11 .
IM9 H12 C12 . .
IM9 C11 C12 H11 .
IM9 H11 C11 . .
IM9 N32 C14 C10 .
IM9 C10 N32 C9 .
IM9 C9 C10 C8 .
IM9 N4 C9 C2 .
IM9 C2 N4 C1 .
IM9 H2 C2 . .
IM9 C3 C2 H3C1 .
IM9 H3C3 C3 . .
IM9 H3C2 C3 . .
IM9 H3C1 C3 . .
IM9 C1 C2 H1C1 .
IM9 H1C3 C1 . .
IM9 H1C2 C1 . .
IM9 H1C1 C1 . .
IM9 C8 C9 N7 .
IM9 H8 C8 . .
IM9 N7 C8 C5 .
IM9 C5 N7 C6 .
IM9 C6 C5 H6C1 .
IM9 H6C3 C6 . .
IM9 H6C2 C6 . .
IM9 H6C1 C6 . END
IM9 N4 C5 . ADD
IM9 C10 C11 . ADD
IM9 C16 C17 . ADD
IM9 N22 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
IM9 C1 C2 single 1.524 0.020
IM9 C3 C2 single 1.524 0.020
IM9 C2 N4 single 1.485 0.020
IM9 N4 C5 single 1.337 0.020
IM9 N4 C9 single 1.337 0.020
IM9 C6 C5 single 1.506 0.020
IM9 C5 N7 double 1.350 0.020
IM9 N7 C8 single 1.350 0.020
IM9 C8 C9 double 1.387 0.020
IM9 C9 C10 single 1.490 0.020
IM9 C10 C11 single 1.390 0.020
IM9 C10 N32 double 1.350 0.020
IM9 C11 C12 double 1.390 0.020
IM9 C12 N13 single 1.337 0.020
IM9 N13 C14 double 1.350 0.020
IM9 C14 N15 single 1.350 0.020
IM9 N32 C14 single 1.350 0.020
IM9 N15 C16 single 1.350 0.020
IM9 C16 C17 single 1.390 0.020
IM9 C16 C21 double 1.390 0.020
IM9 C17 C18 double 1.390 0.020
IM9 C18 C19 single 1.390 0.020
IM9 C20 C19 double 1.390 0.020
IM9 C19 N22 single 1.405 0.020
IM9 C21 C20 single 1.390 0.020
IM9 N22 C23 single 1.469 0.020
IM9 N22 C27 single 1.469 0.020
IM9 C23 C24 single 1.524 0.020
IM9 C24 N25 single 1.455 0.020
IM9 C26 N25 single 1.455 0.020
IM9 N25 C28 single 1.330 0.020
IM9 C27 C26 single 1.524 0.020
IM9 C28 O29 double 1.220 0.020
IM9 C30 C28 single 1.510 0.020
IM9 O31 C30 single 1.432 0.020
IM9 H1C1 C1 single 1.059 0.020
IM9 H1C2 C1 single 1.059 0.020
IM9 H1C3 C1 single 1.059 0.020
IM9 H2 C2 single 1.099 0.020
IM9 H3C1 C3 single 1.059 0.020
IM9 H3C2 C3 single 1.059 0.020
IM9 H3C3 C3 single 1.059 0.020
IM9 H6C1 C6 single 1.059 0.020
IM9 H6C2 C6 single 1.059 0.020
IM9 H6C3 C6 single 1.059 0.020
IM9 H8 C8 single 1.083 0.020
IM9 H11 C11 single 1.083 0.020
IM9 H12 C12 single 1.083 0.020
IM9 H15 N15 single 1.010 0.020
IM9 H17 C17 single 1.083 0.020
IM9 H21 C21 single 1.083 0.020
IM9 H18 C18 single 1.083 0.020
IM9 H20 C20 single 1.083 0.020
IM9 H231 C23 single 1.092 0.020
IM9 H232 C23 single 1.092 0.020
IM9 H271 C27 single 1.092 0.020
IM9 H272 C27 single 1.092 0.020
IM9 H241 C24 single 1.092 0.020
IM9 H242 C24 single 1.092 0.020
IM9 H261 C26 single 1.092 0.020
IM9 H262 C26 single 1.092 0.020
IM9 H301 C30 single 1.092 0.020
IM9 H302 C30 single 1.092 0.020
IM9 H31 O31 single 0.967 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
IM9 O29 C28 C30 120.500 3.000
IM9 O29 C28 N25 123.000 3.000
IM9 C30 C28 N25 116.500 3.000
IM9 C28 C30 H301 109.470 3.000
IM9 C28 C30 H302 109.470 3.000
IM9 C28 C30 O31 109.500 3.000
IM9 H301 C30 H302 107.900 3.000
IM9 H301 C30 O31 109.470 3.000
IM9 H302 C30 O31 109.470 3.000
IM9 C30 O31 H31 109.470 3.000
IM9 C28 N25 C24 127.000 3.000
IM9 C28 N25 C26 127.000 3.000
IM9 C24 N25 C26 120.000 3.000
IM9 N25 C24 H241 109.470 3.000
IM9 N25 C24 H242 109.470 3.000
IM9 N25 C24 C23 105.000 3.000
IM9 H241 C24 H242 107.900 3.000
IM9 H241 C24 C23 109.470 3.000
IM9 H242 C24 C23 109.470 3.000
IM9 C24 C23 H232 109.470 3.000
IM9 C24 C23 H231 109.470 3.000
IM9 C24 C23 N22 109.470 3.000
IM9 H232 C23 H231 107.900 3.000
IM9 H232 C23 N22 109.470 3.000
IM9 H231 C23 N22 109.470 3.000
IM9 N25 C26 H261 109.470 3.000
IM9 N25 C26 H262 109.470 3.000
IM9 N25 C26 C27 105.000 3.000
IM9 H261 C26 H262 107.900 3.000
IM9 H261 C26 C27 109.470 3.000
IM9 H262 C26 C27 109.470 3.000
IM9 C26 C27 H271 109.470 3.000
IM9 C26 C27 H272 109.470 3.000
IM9 C26 C27 N22 109.470 3.000
IM9 H271 C27 H272 107.900 3.000
IM9 H271 C27 N22 109.470 3.000
IM9 H272 C27 N22 109.470 3.000
IM9 C27 N22 C19 109.500 3.000
IM9 C27 N22 C23 109.470 3.000
IM9 C19 N22 C23 109.500 3.000
IM9 N22 C19 C18 120.000 3.000
IM9 N22 C19 C20 120.000 3.000
IM9 C18 C19 C20 120.000 3.000
IM9 C19 C18 H18 120.000 3.000
IM9 C19 C18 C17 120.000 3.000
IM9 H18 C18 C17 120.000 3.000
IM9 C18 C17 H17 120.000 3.000
IM9 C18 C17 C16 120.000 3.000
IM9 H17 C17 C16 120.000 3.000
IM9 C19 C20 H20 120.000 3.000
IM9 C19 C20 C21 120.000 3.000
IM9 H20 C20 C21 120.000 3.000
IM9 C20 C21 H21 120.000 3.000
IM9 C20 C21 C16 120.000 3.000
IM9 H21 C21 C16 120.000 3.000
IM9 C21 C16 N15 120.000 3.000
IM9 C21 C16 C17 120.000 3.000
IM9 N15 C16 C17 120.000 3.000
IM9 C16 N15 H15 120.000 3.000
IM9 C16 N15 C14 120.000 3.000
IM9 H15 N15 C14 120.000 3.000
IM9 N15 C14 N13 120.000 3.000
IM9 N15 C14 N32 120.000 3.000
IM9 N13 C14 N32 120.000 3.000
IM9 C14 N13 C12 120.000 3.000
IM9 N13 C12 H12 120.000 3.000
IM9 N13 C12 C11 120.000 3.000
IM9 H12 C12 C11 120.000 3.000
IM9 C12 C11 H11 120.000 3.000
IM9 C12 C11 C10 120.000 3.000
IM9 H11 C11 C10 120.000 3.000
IM9 C14 N32 C10 120.000 3.000
IM9 N32 C10 C9 120.000 3.000
IM9 N32 C10 C11 120.000 3.000
IM9 C9 C10 C11 120.000 3.000
IM9 C10 C9 N4 126.000 3.000
IM9 C10 C9 C8 126.000 3.000
IM9 N4 C9 C8 108.000 3.000
IM9 C9 N4 C2 126.000 3.000
IM9 C9 N4 C5 108.000 3.000
IM9 C2 N4 C5 126.000 3.000
IM9 N4 C2 H2 109.470 3.000
IM9 N4 C2 C3 109.500 3.000
IM9 N4 C2 C1 109.500 3.000
IM9 H2 C2 C3 108.340 3.000
IM9 H2 C2 C1 108.340 3.000
IM9 C3 C2 C1 111.000 3.000
IM9 C2 C3 H3C3 109.470 3.000
IM9 C2 C3 H3C2 109.470 3.000
IM9 C2 C3 H3C1 109.470 3.000
IM9 H3C3 C3 H3C2 109.470 3.000
IM9 H3C3 C3 H3C1 109.470 3.000
IM9 H3C2 C3 H3C1 109.470 3.000
IM9 C2 C1 H1C3 109.470 3.000
IM9 C2 C1 H1C2 109.470 3.000
IM9 C2 C1 H1C1 109.470 3.000
IM9 H1C3 C1 H1C2 109.470 3.000
IM9 H1C3 C1 H1C1 109.470 3.000
IM9 H1C2 C1 H1C1 109.470 3.000
IM9 C9 C8 H8 126.000 3.000
IM9 C9 C8 N7 108.000 3.000
IM9 H8 C8 N7 126.000 3.000
IM9 C8 N7 C5 108.000 3.000
IM9 N7 C5 C6 126.000 3.000
IM9 N7 C5 N4 108.000 3.000
IM9 C6 C5 N4 126.000 3.000
IM9 C5 C6 H6C3 109.470 3.000
IM9 C5 C6 H6C2 109.470 3.000
IM9 C5 C6 H6C1 109.470 3.000
IM9 H6C3 C6 H6C2 109.470 3.000
IM9 H6C3 C6 H6C1 109.470 3.000
IM9 H6C2 C6 H6C1 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
IM9 var_1 O29 C28 C30 O31 2.710 20.000 3
IM9 var_2 C28 C30 O31 H31 -24.780 20.000 1
IM9 CONST_1 O29 C28 N25 C26 0.000 0.000 0
IM9 var_3 C28 N25 C24 C23 -120.000 20.000 1
IM9 var_4 N25 C24 C23 N22 -60.000 20.000 3
IM9 var_5 C28 N25 C26 C27 120.000 20.000 1
IM9 var_6 N25 C26 C27 N22 60.000 20.000 3
IM9 var_7 C26 C27 N22 C19 180.000 20.000 1
IM9 var_8 C27 N22 C23 C24 60.000 20.000 1
IM9 var_9 C27 N22 C19 C20 -48.084 20.000 1
IM9 CONST_2 N22 C19 C18 C17 180.000 0.000 0
IM9 CONST_3 C19 C18 C17 C16 0.000 0.000 0
IM9 CONST_4 N22 C19 C20 C21 180.000 0.000 0
IM9 CONST_5 C19 C20 C21 C16 0.000 0.000 0
IM9 CONST_6 C20 C21 C16 N15 180.000 0.000 0
IM9 CONST_7 C21 C16 C17 C18 0.000 0.000 0
IM9 var_10 C21 C16 N15 C14 172.907 20.000 1
IM9 var_11 C16 N15 C14 N32 -14.557 20.000 1
IM9 CONST_8 N15 C14 N13 C12 180.000 0.000 0
IM9 CONST_9 C14 N13 C12 C11 0.000 0.000 0
IM9 CONST_10 N13 C12 C11 C10 0.000 0.000 0
IM9 CONST_11 N15 C14 N32 C10 180.000 0.000 0
IM9 CONST_12 C14 N32 C10 C9 180.000 0.000 0
IM9 CONST_13 N32 C10 C11 C12 0.000 0.000 0
IM9 var_12 N32 C10 C9 C8 -153.144 20.000 1
IM9 CONST_14 C10 C9 N4 C2 0.000 0.000 0
IM9 CONST_15 C9 N4 C5 N7 0.000 0.000 0
IM9 var_13 C9 N4 C2 C1 115.229 20.000 1
IM9 var_14 N4 C2 C3 H3C1 71.012 20.000 3
IM9 var_15 N4 C2 C1 H1C1 -141.447 20.000 3
IM9 CONST_16 C10 C9 C8 N7 180.000 0.000 0
IM9 CONST_17 C9 C8 N7 C5 0.000 0.000 0
IM9 CONST_18 C8 N7 C5 C6 180.000 0.000 0
IM9 var_16 N7 C5 C6 H6C1 107.561 20.000 1
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
IM9 chir_01 C2 C1 C3 N4 negativ
IM9 chir_02 N22 C19 C23 C27 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
IM9 plan-1 N4 0.020
IM9 plan-1 C2 0.020
IM9 plan-1 C5 0.020
IM9 plan-1 C9 0.020
IM9 plan-1 N7 0.020
IM9 plan-1 C8 0.020
IM9 plan-1 C6 0.020
IM9 plan-1 H8 0.020
IM9 plan-1 C10 0.020
IM9 plan-2 C10 0.020
IM9 plan-2 C9 0.020
IM9 plan-2 C11 0.020
IM9 plan-2 N32 0.020
IM9 plan-2 C12 0.020
IM9 plan-2 N13 0.020
IM9 plan-2 C14 0.020
IM9 plan-2 H11 0.020
IM9 plan-2 H12 0.020
IM9 plan-2 N15 0.020
IM9 plan-2 H15 0.020
IM9 plan-3 N15 0.020
IM9 plan-3 C14 0.020
IM9 plan-3 C16 0.020
IM9 plan-3 H15 0.020
IM9 plan-4 C16 0.020
IM9 plan-4 N15 0.020
IM9 plan-4 C17 0.020
IM9 plan-4 C21 0.020
IM9 plan-4 C18 0.020
IM9 plan-4 C19 0.020
IM9 plan-4 C20 0.020
IM9 plan-4 H17 0.020
IM9 plan-4 H18 0.020
IM9 plan-4 N22 0.020
IM9 plan-4 H20 0.020
IM9 plan-4 H21 0.020
IM9 plan-4 H15 0.020
IM9 plan-5 N25 0.020
IM9 plan-5 C24 0.020
IM9 plan-5 C26 0.020
IM9 plan-5 C28 0.020
IM9 plan-6 C28 0.020
IM9 plan-6 N25 0.020
IM9 plan-6 O29 0.020
IM9 plan-6 C30 0.020
# ------------------------------------------------------
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