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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
ML9 ML9 '2-amino-8-[trans-4-(2-hydroxyethoxy)' non-polymer 58 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ML9
#
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
ML9 O11 O O 0.000 0.000 0.000 0.000
ML9 C8 C CR6 0.000 -0.474 1.118 0.093
ML9 C9 C CR6 0.000 0.412 2.276 0.233
ML9 C10 C CR16 0.000 -0.130 3.528 0.337
ML9 H10 H H 0.000 0.508 4.397 0.441
ML9 C5 C CR66 0.000 -1.536 3.671 0.305
ML9 C13 C CR6 0.000 1.882 2.093 0.263
ML9 C18 C CR16 0.000 2.487 1.400 1.309
ML9 H18 H H 0.000 1.878 1.000 2.111
ML9 N17 N NRD6 0.000 3.793 1.226 1.333
ML9 C16 C CR6 0.000 4.579 1.710 0.385
ML9 O19 O O2 0.000 5.918 1.514 0.461
ML9 C20 C CH3 0.000 6.404 0.780 1.588
ML9 H20B H H 0.000 5.975 -0.188 1.590
ML9 H20A H H 0.000 7.459 0.698 1.528
ML9 H20 H H 0.000 6.140 1.285 2.480
ML9 C15 C CR16 0.000 4.049 2.418 -0.688
ML9 H15 H H 0.000 4.699 2.811 -1.459
ML9 C14 C CR16 0.000 2.683 2.614 -0.760
ML9 H14 H H 0.000 2.243 3.157 -1.587
ML9 N7 N NR6 0.000 -1.811 1.284 0.065
ML9 C4 C CR66 0.000 -2.363 2.535 0.167
ML9 N3 N NRD6 0.000 -3.681 2.704 0.140
ML9 C2 C CR6 0.000 -4.205 3.917 0.230
ML9 N12 N NH2 0.000 -5.578 4.051 0.199
ML9 HN1A H H 0.000 -6.008 4.967 0.267
ML9 HN12 H H 0.000 -6.173 3.233 0.108
ML9 N1 N NRD6 0.000 -3.458 5.008 0.359
ML9 C6 C CR6 0.000 -2.141 4.934 0.401
ML9 C21 C CH3 0.000 -1.304 6.178 0.548
ML9 H21B H H 0.000 -1.844 6.903 1.099
ML9 H21A H H 0.000 -0.407 5.942 1.059
ML9 H21 H H 0.000 -1.072 6.563 -0.411
ML9 C22 C CH1 0.000 -2.683 0.115 -0.077
ML9 H22 H H 0.000 -3.733 0.440 -0.080
ML9 C23 C CH2 0.000 -2.367 -0.601 -1.392
ML9 H23A H H 0.000 -1.323 -0.923 -1.389
ML9 H23 H H 0.000 -2.534 0.082 -2.227
ML9 C27 C CH2 0.000 -2.448 -0.841 1.094
ML9 H27 H H 0.000 -2.673 -0.329 2.032
ML9 H27A H H 0.000 -1.405 -1.163 1.098
ML9 C26 C CH2 0.000 -3.359 -2.062 0.947
ML9 H26 H H 0.000 -4.402 -1.738 0.946
ML9 H26A H H 0.000 -3.191 -2.743 1.783
ML9 C25 C CH1 0.000 -3.044 -2.778 -0.368
ML9 H25 H H 0.000 -1.994 -3.103 -0.365
ML9 C24 C CH2 0.000 -3.278 -1.822 -1.539
ML9 H24A H H 0.000 -4.321 -1.500 -1.543
ML9 H24 H H 0.000 -3.053 -2.334 -2.477
ML9 O28 O O2 0.000 -3.894 -3.917 -0.506
ML9 C29 C CH2 0.000 -3.354 -5.117 0.052
ML9 H29 H H 0.000 -3.176 -4.974 1.119
ML9 H29A H H 0.000 -2.411 -5.356 -0.445
ML9 C30 C CH2 0.000 -4.345 -6.265 -0.152
ML9 H30 H H 0.000 -5.315 -5.987 0.267
ML9 H30A H H 0.000 -3.975 -7.159 0.353
ML9 O31 O OH1 0.000 -4.487 -6.529 -1.550
ML9 HO31 H H 0.000 -5.113 -7.254 -1.679
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
ML9 O11 n/a C8 START
ML9 C8 O11 N7 .
ML9 C9 C8 C13 .
ML9 C10 C9 C5 .
ML9 H10 C10 . .
ML9 C5 C10 . .
ML9 C13 C9 C14 .
ML9 C18 C13 N17 .
ML9 H18 C18 . .
ML9 N17 C18 C16 .
ML9 C16 N17 C15 .
ML9 O19 C16 C20 .
ML9 C20 O19 H20 .
ML9 H20B C20 . .
ML9 H20A C20 . .
ML9 H20 C20 . .
ML9 C15 C16 H15 .
ML9 H15 C15 . .
ML9 C14 C13 H14 .
ML9 H14 C14 . .
ML9 N7 C8 C22 .
ML9 C4 N7 N3 .
ML9 N3 C4 C2 .
ML9 C2 N3 N1 .
ML9 N12 C2 HN12 .
ML9 HN1A N12 . .
ML9 HN12 N12 . .
ML9 N1 C2 C6 .
ML9 C6 N1 C21 .
ML9 C21 C6 H21 .
ML9 H21B C21 . .
ML9 H21A C21 . .
ML9 H21 C21 . .
ML9 C22 N7 C27 .
ML9 H22 C22 . .
ML9 C23 C22 H23 .
ML9 H23A C23 . .
ML9 H23 C23 . .
ML9 C27 C22 C26 .
ML9 H27 C27 . .
ML9 H27A C27 . .
ML9 C26 C27 C25 .
ML9 H26 C26 . .
ML9 H26A C26 . .
ML9 C25 C26 O28 .
ML9 H25 C25 . .
ML9 C24 C25 H24 .
ML9 H24A C24 . .
ML9 H24 C24 . .
ML9 O28 C25 C29 .
ML9 C29 O28 C30 .
ML9 H29 C29 . .
ML9 H29A C29 . .
ML9 C30 C29 O31 .
ML9 H30 C30 . .
ML9 H30A C30 . .
ML9 O31 C30 HO31 .
ML9 HO31 O31 . END
ML9 C14 C15 . ADD
ML9 C5 C6 . ADD
ML9 C5 C4 . ADD
ML9 C23 C24 . 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
ML9 C14 C13 double 1.390 0.020
ML9 C14 C15 single 1.390 0.020
ML9 H14 C14 single 1.083 0.020
ML9 C15 C16 double 1.390 0.020
ML9 H15 C15 single 1.083 0.020
ML9 N17 C18 double 1.337 0.020
ML9 C18 C13 single 1.390 0.020
ML9 H18 C18 single 1.083 0.020
ML9 C13 C9 single 1.487 0.020
ML9 C5 C6 double 1.490 0.020
ML9 C5 C4 single 1.490 0.020
ML9 C5 C10 single 1.390 0.020
ML9 C21 C6 single 1.506 0.020
ML9 C6 N1 single 1.350 0.020
ML9 N3 C4 double 1.350 0.020
ML9 C4 N7 single 1.410 0.020
ML9 C16 N17 single 1.350 0.020
ML9 O19 C16 single 1.370 0.020
ML9 N12 C2 single 1.355 0.020
ML9 N1 C2 double 1.350 0.020
ML9 C2 N3 single 1.350 0.020
ML9 C10 C9 double 1.390 0.020
ML9 H10 C10 single 1.083 0.020
ML9 C9 C8 single 1.487 0.020
ML9 N7 C8 single 1.410 0.020
ML9 C8 O11 double 1.250 0.020
ML9 C23 C22 single 1.524 0.020
ML9 C23 C24 single 1.524 0.020
ML9 H23 C23 single 1.092 0.020
ML9 H23A C23 single 1.092 0.020
ML9 C27 C22 single 1.524 0.020
ML9 C26 C27 single 1.524 0.020
ML9 H27 C27 single 1.092 0.020
ML9 H27A C27 single 1.092 0.020
ML9 C24 C25 single 1.524 0.020
ML9 H24 C24 single 1.092 0.020
ML9 H24A C24 single 1.092 0.020
ML9 C25 C26 single 1.524 0.020
ML9 H26 C26 single 1.092 0.020
ML9 H26A C26 single 1.092 0.020
ML9 C22 N7 single 1.465 0.020
ML9 H22 C22 single 1.099 0.020
ML9 O28 C25 single 1.426 0.020
ML9 H25 C25 single 1.099 0.020
ML9 H21 C21 single 1.059 0.020
ML9 H21A C21 single 1.059 0.020
ML9 H21B C21 single 1.059 0.020
ML9 C20 O19 single 1.426 0.020
ML9 H20 C20 single 1.059 0.020
ML9 H20A C20 single 1.059 0.020
ML9 H20B C20 single 1.059 0.020
ML9 O31 C30 single 1.432 0.020
ML9 C30 C29 single 1.524 0.020
ML9 H30 C30 single 1.092 0.020
ML9 H30A C30 single 1.092 0.020
ML9 C29 O28 single 1.426 0.020
ML9 H29 C29 single 1.092 0.020
ML9 H29A C29 single 1.092 0.020
ML9 HN12 N12 single 1.010 0.020
ML9 HN1A N12 single 1.010 0.020
ML9 HO31 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
ML9 O11 C8 C9 120.000 3.000
ML9 O11 C8 N7 120.000 3.000
ML9 C9 C8 N7 120.000 3.000
ML9 C8 C9 C10 120.000 3.000
ML9 C8 C9 C13 120.000 3.000
ML9 C10 C9 C13 120.000 3.000
ML9 C9 C10 H10 120.000 3.000
ML9 C9 C10 C5 120.000 3.000
ML9 H10 C10 C5 120.000 3.000
ML9 C10 C5 C6 120.000 3.000
ML9 C10 C5 C4 120.000 3.000
ML9 C6 C5 C4 120.000 3.000
ML9 C9 C13 C18 120.000 3.000
ML9 C9 C13 C14 120.000 3.000
ML9 C18 C13 C14 120.000 3.000
ML9 C13 C18 H18 120.000 3.000
ML9 C13 C18 N17 120.000 3.000
ML9 H18 C18 N17 120.000 3.000
ML9 C18 N17 C16 120.000 3.000
ML9 N17 C16 O19 120.000 3.000
ML9 N17 C16 C15 120.000 3.000
ML9 O19 C16 C15 120.000 3.000
ML9 C16 O19 C20 120.000 3.000
ML9 O19 C20 H20B 109.470 3.000
ML9 O19 C20 H20A 109.470 3.000
ML9 O19 C20 H20 109.470 3.000
ML9 H20B C20 H20A 109.470 3.000
ML9 H20B C20 H20 109.470 3.000
ML9 H20A C20 H20 109.470 3.000
ML9 C16 C15 H15 120.000 3.000
ML9 C16 C15 C14 120.000 3.000
ML9 H15 C15 C14 120.000 3.000
ML9 C13 C14 H14 120.000 3.000
ML9 C13 C14 C15 120.000 3.000
ML9 H14 C14 C15 120.000 3.000
ML9 C8 N7 C4 120.000 3.000
ML9 C8 N7 C22 120.000 3.000
ML9 C4 N7 C22 120.000 3.000
ML9 N7 C4 N3 120.000 3.000
ML9 N7 C4 C5 120.000 3.000
ML9 N3 C4 C5 120.000 3.000
ML9 C4 N3 C2 120.000 3.000
ML9 N3 C2 N12 120.000 3.000
ML9 N3 C2 N1 120.000 3.000
ML9 N12 C2 N1 120.000 3.000
ML9 C2 N12 HN1A 120.000 3.000
ML9 C2 N12 HN12 120.000 3.000
ML9 HN1A N12 HN12 120.000 3.000
ML9 C2 N1 C6 120.000 3.000
ML9 N1 C6 C21 120.000 3.000
ML9 N1 C6 C5 120.000 3.000
ML9 C21 C6 C5 120.000 3.000
ML9 C6 C21 H21B 109.470 3.000
ML9 C6 C21 H21A 109.470 3.000
ML9 C6 C21 H21 109.470 3.000
ML9 H21B C21 H21A 109.470 3.000
ML9 H21B C21 H21 109.470 3.000
ML9 H21A C21 H21 109.470 3.000
ML9 N7 C22 H22 109.470 3.000
ML9 N7 C22 C23 109.470 3.000
ML9 N7 C22 C27 109.470 3.000
ML9 H22 C22 C23 108.340 3.000
ML9 H22 C22 C27 108.340 3.000
ML9 C23 C22 C27 109.470 3.000
ML9 C22 C23 H23A 109.470 3.000
ML9 C22 C23 H23 109.470 3.000
ML9 C22 C23 C24 111.000 3.000
ML9 H23A C23 H23 107.900 3.000
ML9 H23A C23 C24 109.470 3.000
ML9 H23 C23 C24 109.470 3.000
ML9 C22 C27 H27 109.470 3.000
ML9 C22 C27 H27A 109.470 3.000
ML9 C22 C27 C26 111.000 3.000
ML9 H27 C27 H27A 107.900 3.000
ML9 H27 C27 C26 109.470 3.000
ML9 H27A C27 C26 109.470 3.000
ML9 C27 C26 H26 109.470 3.000
ML9 C27 C26 H26A 109.470 3.000
ML9 C27 C26 C25 111.000 3.000
ML9 H26 C26 H26A 107.900 3.000
ML9 H26 C26 C25 109.470 3.000
ML9 H26A C26 C25 109.470 3.000
ML9 C26 C25 H25 108.340 3.000
ML9 C26 C25 C24 109.470 3.000
ML9 C26 C25 O28 109.470 3.000
ML9 H25 C25 C24 108.340 3.000
ML9 H25 C25 O28 109.470 3.000
ML9 C24 C25 O28 109.470 3.000
ML9 C25 C24 H24A 109.470 3.000
ML9 C25 C24 H24 109.470 3.000
ML9 C25 C24 C23 111.000 3.000
ML9 H24A C24 H24 107.900 3.000
ML9 H24A C24 C23 109.470 3.000
ML9 H24 C24 C23 109.470 3.000
ML9 C25 O28 C29 111.800 3.000
ML9 O28 C29 H29 109.470 3.000
ML9 O28 C29 H29A 109.470 3.000
ML9 O28 C29 C30 109.470 3.000
ML9 H29 C29 H29A 107.900 3.000
ML9 H29 C29 C30 109.470 3.000
ML9 H29A C29 C30 109.470 3.000
ML9 C29 C30 H30 109.470 3.000
ML9 C29 C30 H30A 109.470 3.000
ML9 C29 C30 O31 109.470 3.000
ML9 H30 C30 H30A 107.900 3.000
ML9 H30 C30 O31 109.470 3.000
ML9 H30A C30 O31 109.470 3.000
ML9 C30 O31 HO31 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
ML9 CONST_1 O11 C8 C9 C13 0.000 0.000 0
ML9 CONST_2 C8 C9 C10 C5 0.000 0.000 0
ML9 CONST_3 C9 C10 C5 C6 180.000 0.000 0
ML9 CONST_4 C10 C5 C6 N1 180.000 0.000 0
ML9 CONST_5 C10 C5 C4 N7 0.000 0.000 0
ML9 CONST_6 C8 C9 C13 C14 180.000 0.000 0
ML9 CONST_7 C9 C13 C18 N17 180.000 0.000 0
ML9 CONST_8 C13 C18 N17 C16 0.000 0.000 0
ML9 CONST_9 C18 N17 C16 C15 0.000 0.000 0
ML9 var_1 N17 C16 O19 C20 -0.012 20.000 1
ML9 var_2 C16 O19 C20 H20 -59.996 20.000 1
ML9 CONST_10 N17 C16 C15 C14 0.000 0.000 0
ML9 CONST_11 C9 C13 C14 C15 180.000 0.000 0
ML9 CONST_12 C13 C14 C15 C16 0.000 0.000 0
ML9 CONST_13 O11 C8 N7 C22 0.000 0.000 0
ML9 CONST_14 C8 N7 C4 N3 180.000 0.000 0
ML9 CONST_15 N7 C4 N3 C2 180.000 0.000 0
ML9 CONST_16 C4 N3 C2 N1 0.000 0.000 0
ML9 CONST_17 N3 C2 N12 HN12 -0.055 0.000 0
ML9 CONST_18 N3 C2 N1 C6 0.000 0.000 0
ML9 CONST_19 C2 N1 C6 C21 180.000 0.000 0
ML9 var_3 N1 C6 C21 H21 -89.896 20.000 1
ML9 var_4 C8 N7 C22 C27 60.019 20.000 1
ML9 var_5 N7 C22 C23 C24 180.000 20.000 3
ML9 var_6 C22 C23 C24 C25 -60.000 20.000 3
ML9 var_7 N7 C22 C27 C26 180.000 20.000 3
ML9 var_8 C22 C27 C26 C25 60.000 20.000 3
ML9 var_9 C27 C26 C25 O28 180.000 20.000 3
ML9 var_10 C26 C25 C24 C23 60.000 20.000 3
ML9 var_11 C26 C25 O28 C29 -89.969 20.000 1
ML9 var_12 C25 O28 C29 C30 179.951 20.000 1
ML9 var_13 O28 C29 C30 O31 65.076 20.000 3
ML9 var_14 C29 C30 O31 HO31 179.976 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
ML9 chir_01 C22 C23 C27 N7 negativ
ML9 chir_02 C25 C24 C26 O28 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
ML9 plan-1 C14 0.020
ML9 plan-1 C15 0.020
ML9 plan-1 C13 0.020
ML9 plan-1 H14 0.020
ML9 plan-1 C18 0.020
ML9 plan-1 C16 0.020
ML9 plan-1 N17 0.020
ML9 plan-1 H15 0.020
ML9 plan-1 H18 0.020
ML9 plan-1 C9 0.020
ML9 plan-1 O19 0.020
ML9 plan-2 C5 0.020
ML9 plan-2 C6 0.020
ML9 plan-2 C4 0.020
ML9 plan-2 C10 0.020
ML9 plan-2 C9 0.020
ML9 plan-2 C8 0.020
ML9 plan-2 N7 0.020
ML9 plan-2 C21 0.020
ML9 plan-2 N1 0.020
ML9 plan-2 C2 0.020
ML9 plan-2 N3 0.020
ML9 plan-2 N12 0.020
ML9 plan-2 H10 0.020
ML9 plan-2 C13 0.020
ML9 plan-2 O11 0.020
ML9 plan-2 C22 0.020
ML9 plan-2 HN1A 0.020
ML9 plan-2 HN12 0.020
ML9 plan-3 N12 0.020
ML9 plan-3 C2 0.020
ML9 plan-3 HN12 0.020
ML9 plan-3 HN1A 0.020
# ------------------------------------------------------
|
