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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
DI2 DI2 'AC-(D)PHE-PRO-BOROLYS-OH ' non-polymer 64 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DI2
#
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
DI2 O4 O O 0.000 0.000 0.000 0.000
DI2 C14 C C 0.000 -0.087 1.200 0.147
DI2 C15 C CH3 0.000 0.867 2.119 -0.572
DI2 H153 H H 0.000 0.322 2.771 -1.205
DI2 H152 H H 0.000 1.411 2.689 0.136
DI2 H151 H H 0.000 1.540 1.545 -1.154
DI2 N3 N NH1 0.000 -1.040 1.713 0.952
DI2 HN3 H H 0.000 -1.113 2.712 1.074
DI2 C13 C CH1 0.000 -1.967 0.819 1.650
DI2 H13 H H 0.000 -2.665 1.415 2.254
DI2 C12 C CH2 0.000 -1.178 -0.122 2.562
DI2 H121 H H 0.000 -0.485 -0.714 1.960
DI2 H122 H H 0.000 -1.869 -0.790 3.080
DI2 C20 C CR6 0.000 -0.405 0.687 3.572
DI2 C19 C CR16 0.000 -0.979 1.008 4.786
DI2 H19 H H 0.000 -1.986 0.678 5.013
DI2 C18 C CR16 0.000 -0.270 1.750 5.712
DI2 H18 H H 0.000 -0.721 2.003 6.664
DI2 C17 C CR16 0.000 1.015 2.170 5.423
DI2 H17 H H 0.000 1.571 2.750 6.148
DI2 C21 C CR16 0.000 0.882 1.103 3.284
DI2 H21 H H 0.000 1.335 0.844 2.335
DI2 C16 C CR16 0.000 1.589 1.848 4.207
DI2 H16 H H 0.000 2.595 2.180 3.979
DI2 C11 C C 0.000 -2.740 0.011 0.640
DI2 O3 O O 0.000 -2.236 -0.272 -0.425
DI2 N2 N N 0.000 -3.993 -0.399 0.923
DI2 C10 C CH2 0.000 -4.724 -0.127 2.174
DI2 H101 H H 0.000 -5.232 0.839 2.143
DI2 H102 H H 0.000 -4.065 -0.163 3.044
DI2 C9 C CH2 0.000 -5.774 -1.262 2.273
DI2 H91 H H 0.000 -6.653 -0.986 2.860
DI2 H92 H H 0.000 -5.362 -2.198 2.655
DI2 C8 C CH2 0.000 -6.179 -1.442 0.787
DI2 H82 H H 0.000 -6.930 -0.716 0.466
DI2 H81 H H 0.000 -6.535 -2.451 0.568
DI2 C6 C CH1 0.000 -4.858 -1.185 0.033
DI2 H6 H H 0.000 -4.374 -2.143 -0.206
DI2 C7 C C 0.000 -5.132 -0.422 -1.237
DI2 O2 O O 0.000 -4.646 0.677 -1.401
DI2 N N NH1 0.000 -5.916 -0.961 -2.191
DI2 HN H H 0.000 -6.321 -1.876 -2.055
DI2 C C CH1 0.000 -6.183 -0.218 -3.426
DI2 H H H 0.000 -5.325 0.427 -3.658
DI2 B1 B B 0.000 -7.467 0.665 -3.238
DI2 O1 O OH1 0.000 -7.384 2.075 -3.376
DI2 HO1 H H 0.000 -6.539 2.456 -3.582
DI2 O O OH1 0.000 -8.712 0.054 -2.930
DI2 HO H H 0.000 -9.471 0.614 -2.822
DI2 C2 C CH2 0.000 -6.407 -1.203 -4.575
DI2 H21A H H 0.000 -7.260 -1.844 -4.343
DI2 H22 H H 0.000 -5.515 -1.819 -4.704
DI2 C3 C CH2 0.000 -6.685 -0.429 -5.864
DI2 H31 H H 0.000 -5.832 0.213 -6.093
DI2 H32 H H 0.000 -7.577 0.187 -5.733
DI2 C4 C CH2 0.000 -6.908 -1.413 -7.013
DI2 H41 H H 0.000 -7.761 -2.055 -6.782
DI2 H42 H H 0.000 -6.015 -2.029 -7.142
DI2 C5 C CH2 0.000 -7.186 -0.639 -8.303
DI2 H51 H H 0.000 -6.332 0.003 -8.532
DI2 H52 H H 0.000 -8.078 -0.023 -8.171
DI2 N1 N NH2 0.000 -7.400 -1.583 -9.406
DI2 HN12 H H 0.000 -7.351 -2.581 -9.242
DI2 HN11 H H 0.000 -7.599 -1.242 -10.340
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
DI2 O4 n/a C14 START
DI2 C14 O4 N3 .
DI2 C15 C14 H151 .
DI2 H153 C15 . .
DI2 H152 C15 . .
DI2 H151 C15 . .
DI2 N3 C14 C13 .
DI2 HN3 N3 . .
DI2 C13 N3 C11 .
DI2 H13 C13 . .
DI2 C12 C13 C20 .
DI2 H121 C12 . .
DI2 H122 C12 . .
DI2 C20 C12 C21 .
DI2 C19 C20 C18 .
DI2 H19 C19 . .
DI2 C18 C19 C17 .
DI2 H18 C18 . .
DI2 C17 C18 H17 .
DI2 H17 C17 . .
DI2 C21 C20 C16 .
DI2 H21 C21 . .
DI2 C16 C21 H16 .
DI2 H16 C16 . .
DI2 C11 C13 N2 .
DI2 O3 C11 . .
DI2 N2 C11 C6 .
DI2 C10 N2 C9 .
DI2 H101 C10 . .
DI2 H102 C10 . .
DI2 C9 C10 C8 .
DI2 H91 C9 . .
DI2 H92 C9 . .
DI2 C8 C9 H81 .
DI2 H82 C8 . .
DI2 H81 C8 . .
DI2 C6 N2 C7 .
DI2 H6 C6 . .
DI2 C7 C6 N .
DI2 O2 C7 . .
DI2 N C7 C .
DI2 HN N . .
DI2 C N C2 .
DI2 H C . .
DI2 B1 C O .
DI2 O1 B1 HO1 .
DI2 HO1 O1 . .
DI2 O B1 HO .
DI2 HO O . .
DI2 C2 C C3 .
DI2 H21A C2 . .
DI2 H22 C2 . .
DI2 C3 C2 C4 .
DI2 H31 C3 . .
DI2 H32 C3 . .
DI2 C4 C3 C5 .
DI2 H41 C4 . .
DI2 H42 C4 . .
DI2 C5 C4 N1 .
DI2 H51 C5 . .
DI2 H52 C5 . .
DI2 N1 C5 HN11 .
DI2 HN12 N1 . .
DI2 HN11 N1 . END
DI2 C6 C8 . ADD
DI2 C16 C17 . 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
DI2 B1 C single 1.600 0.020
DI2 O B1 single 1.535 0.020
DI2 O1 B1 single 1.535 0.020
DI2 C2 C single 1.524 0.020
DI2 C N single 1.450 0.020
DI2 H C single 1.099 0.020
DI2 C3 C2 single 1.524 0.020
DI2 H21A C2 single 1.092 0.020
DI2 H22 C2 single 1.092 0.020
DI2 C4 C3 single 1.524 0.020
DI2 H31 C3 single 1.092 0.020
DI2 H32 C3 single 1.092 0.020
DI2 C5 C4 single 1.524 0.020
DI2 H41 C4 single 1.092 0.020
DI2 H42 C4 single 1.092 0.020
DI2 N1 C5 single 1.450 0.020
DI2 H51 C5 single 1.092 0.020
DI2 H52 C5 single 1.092 0.020
DI2 C7 C6 single 1.500 0.020
DI2 C6 C8 single 1.524 0.020
DI2 C6 N2 single 1.455 0.020
DI2 H6 C6 single 1.099 0.020
DI2 N C7 single 1.330 0.020
DI2 O2 C7 double 1.220 0.020
DI2 C8 C9 single 1.524 0.020
DI2 H81 C8 single 1.092 0.020
DI2 H82 C8 single 1.092 0.020
DI2 C9 C10 single 1.524 0.020
DI2 H91 C9 single 1.092 0.020
DI2 H92 C9 single 1.092 0.020
DI2 C10 N2 single 1.455 0.020
DI2 H101 C10 single 1.092 0.020
DI2 H102 C10 single 1.092 0.020
DI2 C11 C13 single 1.500 0.020
DI2 N2 C11 single 1.330 0.020
DI2 O3 C11 double 1.220 0.020
DI2 C12 C13 single 1.524 0.020
DI2 C20 C12 single 1.511 0.020
DI2 H121 C12 single 1.092 0.020
DI2 H122 C12 single 1.092 0.020
DI2 C13 N3 single 1.450 0.020
DI2 H13 C13 single 1.099 0.020
DI2 C15 C14 single 1.500 0.020
DI2 N3 C14 single 1.330 0.020
DI2 C14 O4 double 1.220 0.020
DI2 H151 C15 single 1.059 0.020
DI2 H152 C15 single 1.059 0.020
DI2 H153 C15 single 1.059 0.020
DI2 C16 C17 double 1.390 0.020
DI2 C16 C21 single 1.390 0.020
DI2 H16 C16 single 1.083 0.020
DI2 C17 C18 single 1.390 0.020
DI2 H17 C17 single 1.083 0.020
DI2 C18 C19 double 1.390 0.020
DI2 H18 C18 single 1.083 0.020
DI2 C19 C20 single 1.390 0.020
DI2 H19 C19 single 1.083 0.020
DI2 C21 C20 double 1.390 0.020
DI2 H21 C21 single 1.083 0.020
DI2 HN N single 1.010 0.020
DI2 HN11 N1 single 1.010 0.020
DI2 HN12 N1 single 1.010 0.020
DI2 HN3 N3 single 1.010 0.020
DI2 HO O single 0.967 0.020
DI2 HO1 O1 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
DI2 O4 C14 C15 123.000 3.000
DI2 O4 C14 N3 123.000 3.000
DI2 C15 C14 N3 116.500 3.000
DI2 C14 C15 H153 109.470 3.000
DI2 C14 C15 H152 109.470 3.000
DI2 C14 C15 H151 109.470 3.000
DI2 H153 C15 H152 109.470 3.000
DI2 H153 C15 H151 109.470 3.000
DI2 H152 C15 H151 109.470 3.000
DI2 C14 N3 HN3 120.000 3.000
DI2 C14 N3 C13 121.500 3.000
DI2 HN3 N3 C13 118.500 3.000
DI2 N3 C13 H13 108.550 3.000
DI2 N3 C13 C12 110.000 3.000
DI2 N3 C13 C11 111.600 3.000
DI2 H13 C13 C12 108.340 3.000
DI2 H13 C13 C11 108.810 3.000
DI2 C12 C13 C11 109.470 3.000
DI2 C13 C12 H121 109.470 3.000
DI2 C13 C12 H122 109.470 3.000
DI2 C13 C12 C20 109.470 3.000
DI2 H121 C12 H122 107.900 3.000
DI2 H121 C12 C20 109.470 3.000
DI2 H122 C12 C20 109.470 3.000
DI2 C12 C20 C19 120.000 3.000
DI2 C12 C20 C21 120.000 3.000
DI2 C19 C20 C21 120.000 3.000
DI2 C20 C19 H19 120.000 3.000
DI2 C20 C19 C18 120.000 3.000
DI2 H19 C19 C18 120.000 3.000
DI2 C19 C18 H18 120.000 3.000
DI2 C19 C18 C17 120.000 3.000
DI2 H18 C18 C17 120.000 3.000
DI2 C18 C17 H17 120.000 3.000
DI2 C18 C17 C16 120.000 3.000
DI2 H17 C17 C16 120.000 3.000
DI2 C20 C21 H21 120.000 3.000
DI2 C20 C21 C16 120.000 3.000
DI2 H21 C21 C16 120.000 3.000
DI2 C21 C16 H16 120.000 3.000
DI2 C21 C16 C17 120.000 3.000
DI2 H16 C16 C17 120.000 3.000
DI2 C13 C11 O3 120.500 3.000
DI2 C13 C11 N2 116.500 3.000
DI2 O3 C11 N2 123.000 3.000
DI2 C11 N2 C10 127.000 3.000
DI2 C11 N2 C6 121.000 3.000
DI2 C10 N2 C6 112.000 3.000
DI2 N2 C10 H101 109.470 3.000
DI2 N2 C10 H102 109.470 3.000
DI2 N2 C10 C9 105.000 3.000
DI2 H101 C10 H102 107.900 3.000
DI2 H101 C10 C9 109.470 3.000
DI2 H102 C10 C9 109.470 3.000
DI2 C10 C9 H91 109.470 3.000
DI2 C10 C9 H92 109.470 3.000
DI2 C10 C9 C8 111.000 3.000
DI2 H91 C9 H92 107.900 3.000
DI2 H91 C9 C8 109.470 3.000
DI2 H92 C9 C8 109.470 3.000
DI2 C9 C8 H82 109.470 3.000
DI2 C9 C8 H81 109.470 3.000
DI2 C9 C8 C6 111.000 3.000
DI2 H82 C8 H81 107.900 3.000
DI2 H82 C8 C6 109.470 3.000
DI2 H81 C8 C6 109.470 3.000
DI2 N2 C6 H6 109.470 3.000
DI2 N2 C6 C7 111.600 3.000
DI2 N2 C6 C8 105.000 3.000
DI2 H6 C6 C7 108.810 3.000
DI2 H6 C6 C8 108.340 3.000
DI2 C7 C6 C8 109.470 3.000
DI2 C6 C7 O2 120.500 3.000
DI2 C6 C7 N 116.500 3.000
DI2 O2 C7 N 123.000 3.000
DI2 C7 N HN 120.000 3.000
DI2 C7 N C 121.500 3.000
DI2 HN N C 118.500 3.000
DI2 N C H 108.550 3.000
DI2 N C B1 109.500 3.000
DI2 N C C2 110.000 3.000
DI2 H C B1 109.470 3.000
DI2 H C C2 108.340 3.000
DI2 B1 C C2 109.470 3.000
DI2 C B1 O1 120.000 3.000
DI2 C B1 O 120.000 3.000
DI2 O1 B1 O 120.000 3.000
DI2 B1 O1 HO1 120.000 3.000
DI2 B1 O HO 120.000 3.000
DI2 C C2 H21A 109.470 3.000
DI2 C C2 H22 109.470 3.000
DI2 C C2 C3 111.000 3.000
DI2 H21A C2 H22 107.900 3.000
DI2 H21A C2 C3 109.470 3.000
DI2 H22 C2 C3 109.470 3.000
DI2 C2 C3 H31 109.470 3.000
DI2 C2 C3 H32 109.470 3.000
DI2 C2 C3 C4 111.000 3.000
DI2 H31 C3 H32 107.900 3.000
DI2 H31 C3 C4 109.470 3.000
DI2 H32 C3 C4 109.470 3.000
DI2 C3 C4 H41 109.470 3.000
DI2 C3 C4 H42 109.470 3.000
DI2 C3 C4 C5 111.000 3.000
DI2 H41 C4 H42 107.900 3.000
DI2 H41 C4 C5 109.470 3.000
DI2 H42 C4 C5 109.470 3.000
DI2 C4 C5 H51 109.470 3.000
DI2 C4 C5 H52 109.470 3.000
DI2 C4 C5 N1 109.470 3.000
DI2 H51 C5 H52 107.900 3.000
DI2 H51 C5 N1 109.470 3.000
DI2 H52 C5 N1 109.470 3.000
DI2 C5 N1 HN12 120.000 3.000
DI2 C5 N1 HN11 120.000 3.000
DI2 HN12 N1 HN11 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
DI2 var_1 O4 C14 C15 H151 -0.124 20.000 1
DI2 CONST_1 O4 C14 N3 C13 0.000 0.000 0
DI2 var_2 C14 N3 C13 C11 -60.013 20.000 3
DI2 var_3 N3 C13 C12 C20 60.051 20.000 3
DI2 var_4 C13 C12 C20 C21 -90.311 20.000 2
DI2 CONST_2 C12 C20 C19 C18 180.000 0.000 0
DI2 CONST_3 C20 C19 C18 C17 0.000 0.000 0
DI2 CONST_4 C19 C18 C17 C16 0.000 0.000 0
DI2 CONST_5 C12 C20 C21 C16 180.000 0.000 0
DI2 CONST_6 C20 C21 C16 C17 0.000 0.000 0
DI2 CONST_7 C21 C16 C17 C18 0.000 0.000 0
DI2 var_5 N3 C13 C11 N2 -150.029 20.000 3
DI2 CONST_8 C13 C11 N2 C6 180.000 0.000 0
DI2 var_6 C11 N2 C10 C9 -150.000 20.000 1
DI2 var_7 N2 C10 C9 C8 -30.000 20.000 3
DI2 var_8 C10 C9 C8 C6 30.000 20.000 3
DI2 var_9 C11 N2 C6 C7 -60.000 20.000 3
DI2 var_10 N2 C6 C8 C9 -30.000 20.000 3
DI2 var_11 N2 C6 C7 N -179.503 20.000 3
DI2 CONST_9 C6 C7 N C 180.000 0.000 0
DI2 var_12 C7 N C C2 150.066 20.000 3
DI2 var_13 N C B1 O -59.976 20.000 1
DI2 var_14 C B1 O1 HO1 0.008 20.000 1
DI2 var_15 C B1 O HO 179.961 20.000 1
DI2 var_16 N C C2 C3 -179.966 20.000 3
DI2 var_17 C C2 C3 C4 179.948 20.000 3
DI2 var_18 C2 C3 C4 C5 180.000 20.000 3
DI2 var_19 C3 C4 C5 N1 -179.989 20.000 3
DI2 var_20 C4 C5 N1 HN11 179.954 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
DI2 chir_01 C B1 C2 N positiv
DI2 chir_02 C6 C7 C8 N2 positiv
DI2 chir_03 C13 C11 C12 N3 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
DI2 plan-1 C7 0.020
DI2 plan-1 C6 0.020
DI2 plan-1 N 0.020
DI2 plan-1 O2 0.020
DI2 plan-1 HN 0.020
DI2 plan-2 C11 0.020
DI2 plan-2 C13 0.020
DI2 plan-2 N2 0.020
DI2 plan-2 O3 0.020
DI2 plan-3 C14 0.020
DI2 plan-3 C15 0.020
DI2 plan-3 N3 0.020
DI2 plan-3 O4 0.020
DI2 plan-3 HN3 0.020
DI2 plan-4 C16 0.020
DI2 plan-4 C17 0.020
DI2 plan-4 C21 0.020
DI2 plan-4 H16 0.020
DI2 plan-4 C18 0.020
DI2 plan-4 C19 0.020
DI2 plan-4 C20 0.020
DI2 plan-4 H17 0.020
DI2 plan-4 H18 0.020
DI2 plan-4 H19 0.020
DI2 plan-4 C12 0.020
DI2 plan-4 H21 0.020
DI2 plan-5 N 0.020
DI2 plan-5 C 0.020
DI2 plan-5 C7 0.020
DI2 plan-5 HN 0.020
DI2 plan-6 N1 0.020
DI2 plan-6 C5 0.020
DI2 plan-6 HN11 0.020
DI2 plan-6 HN12 0.020
DI2 plan-7 N2 0.020
DI2 plan-7 C6 0.020
DI2 plan-7 C10 0.020
DI2 plan-7 C11 0.020
DI2 plan-8 N3 0.020
DI2 plan-8 C13 0.020
DI2 plan-8 C14 0.020
DI2 plan-8 HN3 0.020
# ------------------------------------------------------
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