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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
CRL CRL 'N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRA' non-polymer 58 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CRL
#
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
CRL O5 O OS 0.000 0.000 0.000 0.000
CRL S1 S ST 0.000 -1.086 0.958 0.057
CRL O4 O OS 0.000 -0.833 2.379 -0.087
CRL C11 C CH2 0.000 -1.968 0.715 1.582
CRL H111 H H 0.000 -2.755 1.469 1.646
CRL H112 H H 0.000 -1.267 0.850 2.408
CRL C10 C CH2 0.000 -2.587 -0.675 1.661
CRL H102 H H 0.000 -3.104 -0.742 2.621
CRL H101 H H 0.000 -1.766 -1.394 1.640
CRL C12 C CH2 0.000 -2.303 0.498 -1.154
CRL H121 H H 0.000 -1.824 0.491 -2.135
CRL H122 H H 0.000 -3.097 1.248 -1.143
CRL C13 C CH2 0.000 -2.897 -0.876 -0.866
CRL H131 H H 0.000 -2.082 -1.599 -0.932
CRL H132 H H 0.000 -3.629 -1.080 -1.651
CRL C8 C CT 0.000 -3.578 -0.989 0.518
CRL C9 C CSP 0.000 -4.074 -2.372 0.688
CRL N4 N NS 0.000 -4.463 -3.457 0.821
CRL N3 N NH1 0.000 -4.724 -0.104 0.588
CRL HN3 H H 0.000 -4.932 0.480 -0.209
CRL C7 C C 0.000 -5.550 -0.023 1.702
CRL O3 O O 0.000 -5.406 -0.677 2.732
CRL C6 C CH1 0.000 -6.642 1.029 1.530
CRL H6 H H 0.000 -6.891 1.118 0.463
CRL C14 C CH2 0.000 -6.157 2.391 2.046
CRL H141 H H 0.000 -5.227 2.598 1.512
CRL H142 H H 0.000 -5.942 2.248 3.107
CRL SI1 SI SI 0.000 -7.336 3.833 1.833
CRL C17 C CH3 0.000 -6.508 5.410 2.420
CRL H173 H H 0.000 -5.890 5.208 3.261
CRL H172 H H 0.000 -5.907 5.818 1.643
CRL H171 H H 0.000 -7.242 6.127 2.698
CRL C16 C CH3 0.000 -8.886 3.529 2.845
CRL H163 H H 0.000 -8.645 2.988 3.729
CRL H162 H H 0.000 -9.331 4.454 3.120
CRL H161 H H 0.000 -9.588 2.966 2.280
CRL C15 C CH3 0.000 -7.795 4.004 0.024
CRL H153 H H 0.000 -7.492 4.955 -0.342
CRL H152 H H 0.000 -7.315 3.247 -0.548
CRL H151 H H 0.000 -8.847 3.910 -0.097
CRL N1 N NH1 0.000 -7.804 0.555 2.248
CRL HN1 H H 0.000 -7.943 0.851 3.203
CRL C1 C C 0.000 -8.737 -0.295 1.665
CRL O1 O O 0.000 -8.617 -0.690 0.499
CRL N2 N N 0.000 -9.816 -0.663 2.486
CRL C5 C CH2 0.000 -10.930 -1.415 1.904
CRL H51 H H 0.000 -10.605 -1.844 0.955
CRL H52 H H 0.000 -11.760 -0.728 1.726
CRL C4 C CH2 0.000 -11.383 -2.528 2.837
CRL H41 H H 0.000 -10.579 -3.261 2.936
CRL H42 H H 0.000 -12.266 -3.012 2.415
CRL O2 O O2 0.000 -11.701 -1.989 4.121
CRL C3 C CH2 0.000 -10.547 -1.399 4.722
CRL H31 H H 0.000 -9.770 -2.160 4.813
CRL H32 H H 0.000 -10.816 -1.035 5.716
CRL C2 C CH2 0.000 -10.030 -0.240 3.877
CRL H22 H H 0.000 -9.087 0.111 4.301
CRL H21 H H 0.000 -10.764 0.569 3.904
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
CRL O5 n/a S1 START
CRL S1 O5 C12 .
CRL O4 S1 . .
CRL C11 S1 C10 .
CRL H111 C11 . .
CRL H112 C11 . .
CRL C10 C11 H101 .
CRL H102 C10 . .
CRL H101 C10 . .
CRL C12 S1 C13 .
CRL H121 C12 . .
CRL H122 C12 . .
CRL C13 C12 C8 .
CRL H131 C13 . .
CRL H132 C13 . .
CRL C8 C13 N3 .
CRL C9 C8 N4 .
CRL N4 C9 . .
CRL N3 C8 C7 .
CRL HN3 N3 . .
CRL C7 N3 C6 .
CRL O3 C7 . .
CRL C6 C7 N1 .
CRL H6 C6 . .
CRL C14 C6 SI1 .
CRL H141 C14 . .
CRL H142 C14 . .
CRL SI1 C14 C15 .
CRL C17 SI1 H171 .
CRL H173 C17 . .
CRL H172 C17 . .
CRL H171 C17 . .
CRL C16 SI1 H161 .
CRL H163 C16 . .
CRL H162 C16 . .
CRL H161 C16 . .
CRL C15 SI1 H151 .
CRL H153 C15 . .
CRL H152 C15 . .
CRL H151 C15 . .
CRL N1 C6 C1 .
CRL HN1 N1 . .
CRL C1 N1 N2 .
CRL O1 C1 . .
CRL N2 C1 C5 .
CRL C5 N2 C4 .
CRL H51 C5 . .
CRL H52 C5 . .
CRL C4 C5 O2 .
CRL H41 C4 . .
CRL H42 C4 . .
CRL O2 C4 C3 .
CRL C3 O2 C2 .
CRL H31 C3 . .
CRL H32 C3 . .
CRL C2 C3 H21 .
CRL H22 C2 . .
CRL H21 C2 . END
CRL N2 C2 . ADD
CRL C8 C10 . 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
CRL C1 N1 single 1.330 0.020
CRL N1 C6 single 1.450 0.020
CRL HN1 N1 single 1.010 0.020
CRL O1 C1 double 1.220 0.020
CRL N2 C1 single 1.330 0.020
CRL N2 C2 single 1.455 0.020
CRL C5 N2 single 1.455 0.020
CRL C2 C3 single 1.524 0.020
CRL H21 C2 single 1.092 0.020
CRL H22 C2 single 1.092 0.020
CRL C3 O2 single 1.426 0.020
CRL H31 C3 single 1.092 0.020
CRL H32 C3 single 1.092 0.020
CRL O2 C4 single 1.426 0.020
CRL C4 C5 single 1.524 0.020
CRL H41 C4 single 1.092 0.020
CRL H42 C4 single 1.092 0.020
CRL H51 C5 single 1.092 0.020
CRL H52 C5 single 1.092 0.020
CRL C6 C7 single 1.500 0.020
CRL C14 C6 single 1.524 0.020
CRL H6 C6 single 1.099 0.020
CRL O3 C7 double 1.220 0.020
CRL C7 N3 single 1.330 0.020
CRL N3 C8 single 1.450 0.020
CRL HN3 N3 single 1.010 0.020
CRL C9 C8 single 1.470 0.020
CRL C8 C10 single 1.524 0.020
CRL C8 C13 single 1.524 0.020
CRL N4 C9 triple 1.158 0.020
CRL C10 C11 single 1.524 0.020
CRL H101 C10 single 1.092 0.020
CRL H102 C10 single 1.092 0.020
CRL C11 S1 single 1.662 0.020
CRL H111 C11 single 1.092 0.020
CRL H112 C11 single 1.092 0.020
CRL O4 S1 double 1.436 0.020
CRL S1 O5 double 1.436 0.020
CRL C12 S1 single 1.662 0.020
CRL C13 C12 single 1.524 0.020
CRL H121 C12 single 1.092 0.020
CRL H122 C12 single 1.092 0.020
CRL H131 C13 single 1.092 0.020
CRL H132 C13 single 1.092 0.020
CRL SI1 C14 single 1.812 0.020
CRL H141 C14 single 1.092 0.020
CRL H142 C14 single 1.092 0.020
CRL C15 SI1 single 1.812 0.020
CRL C16 SI1 single 1.812 0.020
CRL C17 SI1 single 1.812 0.020
CRL H151 C15 single 1.059 0.020
CRL H152 C15 single 1.059 0.020
CRL H153 C15 single 1.059 0.020
CRL H161 C16 single 1.059 0.020
CRL H162 C16 single 1.059 0.020
CRL H163 C16 single 1.059 0.020
CRL H171 C17 single 1.059 0.020
CRL H172 C17 single 1.059 0.020
CRL H173 C17 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
CRL O5 S1 O4 109.500 3.000
CRL O5 S1 C11 109.500 3.000
CRL O5 S1 C12 109.500 3.000
CRL O4 S1 C11 109.500 3.000
CRL O4 S1 C12 109.500 3.000
CRL C11 S1 C12 109.500 3.000
CRL S1 C11 H111 109.500 3.000
CRL S1 C11 H112 109.500 3.000
CRL S1 C11 C10 109.500 3.000
CRL H111 C11 H112 107.900 3.000
CRL H111 C11 C10 109.470 3.000
CRL H112 C11 C10 109.470 3.000
CRL C11 C10 H102 109.470 3.000
CRL C11 C10 H101 109.470 3.000
CRL C11 C10 C8 111.000 3.000
CRL H102 C10 H101 107.900 3.000
CRL H102 C10 C8 109.470 3.000
CRL H101 C10 C8 109.470 3.000
CRL S1 C12 H121 109.500 3.000
CRL S1 C12 H122 109.500 3.000
CRL S1 C12 C13 109.500 3.000
CRL H121 C12 H122 107.900 3.000
CRL H121 C12 C13 109.470 3.000
CRL H122 C12 C13 109.470 3.000
CRL C12 C13 H131 109.470 3.000
CRL C12 C13 H132 109.470 3.000
CRL C12 C13 C8 111.000 3.000
CRL H131 C13 H132 107.900 3.000
CRL H131 C13 C8 109.470 3.000
CRL H132 C13 C8 109.470 3.000
CRL C13 C8 C9 109.500 3.000
CRL C13 C8 N3 110.000 3.000
CRL C13 C8 C10 111.000 3.000
CRL C9 C8 N3 109.500 3.000
CRL C9 C8 C10 109.500 3.000
CRL N3 C8 C10 110.000 3.000
CRL C8 C9 N4 180.000 3.000
CRL C8 N3 HN3 118.500 3.000
CRL C8 N3 C7 121.500 3.000
CRL HN3 N3 C7 120.000 3.000
CRL N3 C7 O3 123.000 3.000
CRL N3 C7 C6 116.500 3.000
CRL O3 C7 C6 120.500 3.000
CRL C7 C6 H6 108.810 3.000
CRL C7 C6 C14 109.470 3.000
CRL C7 C6 N1 111.600 3.000
CRL H6 C6 C14 108.340 3.000
CRL H6 C6 N1 108.550 3.000
CRL C14 C6 N1 110.000 3.000
CRL C6 C14 H141 109.470 3.000
CRL C6 C14 H142 109.470 3.000
CRL C6 C14 SI1 109.500 3.000
CRL H141 C14 H142 107.900 3.000
CRL H141 C14 SI1 109.500 3.000
CRL H142 C14 SI1 109.500 3.000
CRL C14 SI1 C17 109.500 3.000
CRL C14 SI1 C16 109.500 3.000
CRL C14 SI1 C15 109.500 3.000
CRL C17 SI1 C16 109.500 3.000
CRL C17 SI1 C15 109.500 3.000
CRL C16 SI1 C15 109.500 3.000
CRL SI1 C17 H173 109.500 3.000
CRL SI1 C17 H172 109.500 3.000
CRL SI1 C17 H171 109.500 3.000
CRL H173 C17 H172 109.470 3.000
CRL H173 C17 H171 109.470 3.000
CRL H172 C17 H171 109.470 3.000
CRL SI1 C16 H163 109.500 3.000
CRL SI1 C16 H162 109.500 3.000
CRL SI1 C16 H161 109.500 3.000
CRL H163 C16 H162 109.470 3.000
CRL H163 C16 H161 109.470 3.000
CRL H162 C16 H161 109.470 3.000
CRL SI1 C15 H153 109.500 3.000
CRL SI1 C15 H152 109.500 3.000
CRL SI1 C15 H151 109.500 3.000
CRL H153 C15 H152 109.470 3.000
CRL H153 C15 H151 109.470 3.000
CRL H152 C15 H151 109.470 3.000
CRL C6 N1 HN1 118.500 3.000
CRL C6 N1 C1 121.500 3.000
CRL HN1 N1 C1 120.000 3.000
CRL N1 C1 O1 123.000 3.000
CRL N1 C1 N2 120.000 3.000
CRL O1 C1 N2 123.000 3.000
CRL C1 N2 C5 127.000 3.000
CRL C1 N2 C2 127.000 3.000
CRL C5 N2 C2 120.000 3.000
CRL N2 C5 H51 109.470 3.000
CRL N2 C5 H52 109.470 3.000
CRL N2 C5 C4 105.000 3.000
CRL H51 C5 H52 107.900 3.000
CRL H51 C5 C4 109.470 3.000
CRL H52 C5 C4 109.470 3.000
CRL C5 C4 H41 109.470 3.000
CRL C5 C4 H42 109.470 3.000
CRL C5 C4 O2 109.470 3.000
CRL H41 C4 H42 107.900 3.000
CRL H41 C4 O2 109.470 3.000
CRL H42 C4 O2 109.470 3.000
CRL C4 O2 C3 111.800 3.000
CRL O2 C3 H31 109.470 3.000
CRL O2 C3 H32 109.470 3.000
CRL O2 C3 C2 109.470 3.000
CRL H31 C3 H32 107.900 3.000
CRL H31 C3 C2 109.470 3.000
CRL H32 C3 C2 109.470 3.000
CRL C3 C2 H22 109.470 3.000
CRL C3 C2 H21 109.470 3.000
CRL C3 C2 N2 105.000 3.000
CRL H22 C2 H21 107.900 3.000
CRL H22 C2 N2 109.470 3.000
CRL H21 C2 N2 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
CRL var_1 O5 S1 C11 C10 -60.000 20.000 1
CRL var_2 S1 C11 C10 C8 -60.000 20.000 3
CRL var_3 O5 S1 C12 C13 60.000 20.000 1
CRL var_4 S1 C12 C13 C8 60.000 20.000 3
CRL var_5 C12 C13 C8 N3 60.000 20.000 1
CRL var_6 C13 C8 C10 C11 60.000 20.000 1
CRL var_7 C13 C8 C9 N4 10.217 20.000 1
CRL var_8 C13 C8 N3 C7 178.204 20.000 1
CRL CONST_1 C8 N3 C7 C6 180.000 0.000 0
CRL var_9 N3 C7 C6 N1 147.399 20.000 3
CRL var_10 C7 C6 C14 SI1 176.850 20.000 3
CRL var_11 C6 C14 SI1 C15 -56.207 20.000 1
CRL var_12 C14 SI1 C17 H171 -155.981 20.000 1
CRL var_13 C14 SI1 C16 H161 -86.980 20.000 1
CRL var_14 C14 SI1 C15 H151 120.745 20.000 1
CRL var_15 C7 C6 N1 C1 -86.420 20.000 3
CRL CONST_2 C6 N1 C1 N2 180.000 0.000 0
CRL CONST_3 N1 C1 N2 C5 180.000 0.000 0
CRL var_16 C1 N2 C2 C3 -150.000 20.000 1
CRL var_17 C1 N2 C5 C4 150.000 20.000 1
CRL var_18 N2 C5 C4 O2 60.000 20.000 3
CRL var_19 C5 C4 O2 C3 -60.000 20.000 1
CRL var_20 C4 O2 C3 C2 60.000 20.000 1
CRL var_21 O2 C3 C2 N2 -60.000 20.000 3
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
CRL chir_01 C6 N1 C7 C14 positiv
CRL chir_02 C8 N3 C9 C10 positiv
CRL chir_03 S1 C11 O4 O5 negativ
CRL chir_04 SI1 C14 C17 C16 both
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
CRL plan-1 N1 0.020
CRL plan-1 C1 0.020
CRL plan-1 C6 0.020
CRL plan-1 HN1 0.020
CRL plan-2 C1 0.020
CRL plan-2 N1 0.020
CRL plan-2 O1 0.020
CRL plan-2 N2 0.020
CRL plan-2 HN1 0.020
CRL plan-3 N2 0.020
CRL plan-3 C1 0.020
CRL plan-3 C2 0.020
CRL plan-3 C5 0.020
CRL plan-4 C7 0.020
CRL plan-4 C6 0.020
CRL plan-4 O3 0.020
CRL plan-4 N3 0.020
CRL plan-4 HN3 0.020
CRL plan-5 N3 0.020
CRL plan-5 C7 0.020
CRL plan-5 C8 0.020
CRL plan-5 HN3 0.020
# ------------------------------------------------------
|
