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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
SSL SSL '"(3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~' non-polymer 66 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSL
#
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
SSL O3B O OP -0.666 0.000 0.000 0.000
SSL PB P P 0.000 -0.579 1.201 -0.716
SSL O1B O OP -0.666 -0.470 2.512 0.032
SSL O2B O OP -0.666 0.035 1.509 -2.064
SSL O3A O O2 0.000 -2.159 1.094 -1.041
SSL PA P P 0.000 -2.990 0.026 -1.924
SSL O1A O OP -0.500 -2.828 -1.246 -1.179
SSL O2A O OP -0.500 -2.586 -0.046 -3.350
SSL O2 O O2 0.000 -4.529 0.461 -1.665
SSL C1 C CH2 0.000 -5.023 0.562 -0.344
SSL H11 H H 0.000 -4.451 1.307 0.213
SSL H12 H H 0.000 -4.945 -0.404 0.158
SSL C2 C CT 0.000 -6.496 0.989 -0.410
SSL CG C CH2 0.000 -7.316 -0.037 -1.198
SSL HBCG H H 0.000 -6.833 -0.206 -2.163
SSL HACG H H 0.000 -8.318 0.364 -1.360
SSL OR2 O O2 0.000 -7.403 -1.269 -0.486
SSL CA C CH2 0.000 -7.082 1.105 1.000
SSL H1CA H H 0.000 -8.072 1.560 0.931
SSL H2CA H H 0.000 -6.430 1.745 1.598
SSL OR1 O O2 0.000 -7.187 -0.176 1.615
SSL CB C CT 0.000 -7.925 -1.130 0.849
SSL CF C CH2 0.000 -9.443 -0.862 0.816
SSL HACF H H 0.000 -9.869 -1.568 0.100
SSL HBCF H H 0.000 -9.571 0.156 0.442
SSL CE C CT 0.000 -10.167 -1.007 2.182
SSL CE2 C CH3 0.000 -9.952 0.248 3.053
SSL H6CE H H 0.000 -10.640 0.244 3.860
SSL H5CE H H 0.000 -8.964 0.252 3.436
SSL H4CE H H 0.000 -10.104 1.119 2.468
SSL CE1 C CH3 0.000 -11.686 -1.080 1.878
SSL H3CE H H 0.000 -12.230 -1.159 2.785
SSL H2CE H H 0.000 -11.992 -0.204 1.363
SSL H1CE H H 0.000 -11.891 -1.928 1.274
SSL CR1 C CH2 0.000 -7.712 -2.511 1.498
SSL HACR H H 0.000 -6.633 -2.642 1.595
SSL HBCR H H 0.000 -8.105 -3.246 0.793
SSL CC C CT 0.000 -8.385 -2.709 2.881
SSL CC2 C CH3 0.000 -8.384 -4.232 3.168
SSL H6CC H H 0.000 -8.668 -4.762 2.294
SSL H5CC H H 0.000 -7.412 -4.541 3.462
SSL H4CC H H 0.000 -9.070 -4.451 3.947
SSL CC1 C CH3 0.000 -7.549 -2.052 3.999
SSL H3CC H H 0.000 -7.787 -2.497 4.932
SSL H2CC H H 0.000 -6.516 -2.189 3.801
SSL H1CC H H 0.000 -7.762 -1.014 4.043
SSL ND N NT 0.000 -9.789 -2.282 2.809
SSL OR O OH1 0.000 -10.444 -2.440 4.090
SSL HOR H H 0.000 -11.250 -2.960 3.975
SSL N1 N NH1 0.000 -6.573 2.278 -1.071
SSL HN1 H H 0.000 -7.409 2.500 -1.591
SSL CB1 C CR6 0.000 -5.563 3.215 -1.024
SSL CB2 C CR6 0.000 -4.913 3.684 -2.187
SSL NN1 N N 1.000 -5.296 3.185 -3.465
SSL ON2 O O 0.000 -6.211 2.332 -3.532
SSL ON1 O O -1.000 -4.705 3.614 -4.484
SSL CB3 C CR16 0.000 -3.893 4.632 -2.113
SSL HB3 H H 0.000 -3.408 4.978 -3.018
SSL CB4 C CR6 0.000 -3.498 5.135 -0.874
SSL CB5 C CR16 0.000 -4.122 4.690 0.291
SSL HB5 H H 0.000 -3.815 5.081 1.253
SSL CB6 C CR16 0.000 -5.142 3.742 0.216
SSL HB6 H H 0.000 -5.621 3.403 1.127
SSL NA1 N N 0.000 -2.474 6.086 -0.799
SSL NA2 N N 1.000 -2.897 7.261 -0.867
SSL NA3 N NS -1.000 -3.277 8.335 -0.929
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
SSL O3B n/a PB START
SSL PB O3B O3A .
SSL O1B PB . .
SSL O2B PB . .
SSL O3A PB PA .
SSL PA O3A O2 .
SSL O1A PA . .
SSL O2A PA . .
SSL O2 PA C1 .
SSL C1 O2 C2 .
SSL H11 C1 . .
SSL H12 C1 . .
SSL C2 C1 N1 .
SSL CG C2 OR2 .
SSL HBCG CG . .
SSL HACG CG . .
SSL OR2 CG . .
SSL CA C2 OR1 .
SSL H1CA CA . .
SSL H2CA CA . .
SSL OR1 CA CB .
SSL CB OR1 CR1 .
SSL CF CB CE .
SSL HACF CF . .
SSL HBCF CF . .
SSL CE CF CE1 .
SSL CE2 CE H4CE .
SSL H6CE CE2 . .
SSL H5CE CE2 . .
SSL H4CE CE2 . .
SSL CE1 CE H1CE .
SSL H3CE CE1 . .
SSL H2CE CE1 . .
SSL H1CE CE1 . .
SSL CR1 CB CC .
SSL HACR CR1 . .
SSL HBCR CR1 . .
SSL CC CR1 ND .
SSL CC2 CC H4CC .
SSL H6CC CC2 . .
SSL H5CC CC2 . .
SSL H4CC CC2 . .
SSL CC1 CC H1CC .
SSL H3CC CC1 . .
SSL H2CC CC1 . .
SSL H1CC CC1 . .
SSL ND CC OR .
SSL OR ND HOR .
SSL HOR OR . .
SSL N1 C2 CB1 .
SSL HN1 N1 . .
SSL CB1 N1 CB2 .
SSL CB2 CB1 CB3 .
SSL NN1 CB2 ON1 .
SSL ON2 NN1 . .
SSL ON1 NN1 . .
SSL CB3 CB2 CB4 .
SSL HB3 CB3 . .
SSL CB4 CB3 NA1 .
SSL CB5 CB4 CB6 .
SSL HB5 CB5 . .
SSL CB6 CB5 HB6 .
SSL HB6 CB6 . .
SSL NA1 CB4 NA2 .
SSL NA2 NA1 NA3 .
SSL NA3 NA2 . END
SSL ND CE . ADD
SSL CB OR2 . ADD
SSL CB1 CB6 . 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
SSL OR ND single 1.460 0.020
SSL HOR OR single 0.967 0.020
SSL ND CE single 1.472 0.020
SSL ND CC single 1.472 0.020
SSL CE1 CE single 1.524 0.020
SSL CE2 CE single 1.524 0.020
SSL CE CF single 1.524 0.020
SSL H1CE CE1 single 1.059 0.020
SSL H2CE CE1 single 1.059 0.020
SSL H3CE CE1 single 1.059 0.020
SSL H4CE CE2 single 1.059 0.020
SSL H5CE CE2 single 1.059 0.020
SSL H6CE CE2 single 1.059 0.020
SSL CF CB single 1.524 0.020
SSL HACF CF single 1.092 0.020
SSL HBCF CF single 1.092 0.020
SSL CB OR2 single 1.426 0.020
SSL CB OR1 single 1.426 0.020
SSL CR1 CB single 1.524 0.020
SSL OR2 CG single 1.426 0.020
SSL CG C2 single 1.524 0.020
SSL HACG CG single 1.092 0.020
SSL HBCG CG single 1.092 0.020
SSL N1 C2 single 1.450 0.020
SSL CA C2 single 1.524 0.020
SSL C2 C1 single 1.524 0.020
SSL CB1 N1 single 1.350 0.020
SSL HN1 N1 single 1.010 0.020
SSL CB1 CB6 double 1.390 0.020
SSL CB2 CB1 single 1.487 0.020
SSL CB6 CB5 single 1.390 0.020
SSL HB6 CB6 single 1.083 0.020
SSL CB5 CB4 double 1.390 0.020
SSL HB5 CB5 single 1.083 0.020
SSL NA1 CB4 single 1.400 0.020
SSL CB4 CB3 single 1.390 0.020
SSL NA2 NA1 double 1.240 0.020
SSL NA3 NA2 double 1.295 0.020
SSL CB3 CB2 double 1.390 0.020
SSL HB3 CB3 single 1.083 0.020
SSL NN1 CB2 single 1.400 0.020
SSL ON1 NN1 single 1.400 0.020
SSL ON2 NN1 double 1.220 0.020
SSL OR1 CA single 1.426 0.020
SSL H1CA CA single 1.092 0.020
SSL H2CA CA single 1.092 0.020
SSL C1 O2 single 1.426 0.020
SSL H11 C1 single 1.092 0.020
SSL H12 C1 single 1.092 0.020
SSL O2 PA single 1.610 0.020
SSL O1A PA deloc 1.510 0.020
SSL O2A PA deloc 1.510 0.020
SSL PA O3A single 1.610 0.020
SSL O3A PB single 1.610 0.020
SSL O1B PB deloc 1.510 0.020
SSL O2B PB deloc 1.510 0.020
SSL PB O3B deloc 1.510 0.020
SSL CC CR1 single 1.524 0.020
SSL HACR CR1 single 1.092 0.020
SSL HBCR CR1 single 1.092 0.020
SSL CC1 CC single 1.524 0.020
SSL CC2 CC single 1.524 0.020
SSL H1CC CC1 single 1.059 0.020
SSL H2CC CC1 single 1.059 0.020
SSL H3CC CC1 single 1.059 0.020
SSL H4CC CC2 single 1.059 0.020
SSL H5CC CC2 single 1.059 0.020
SSL H6CC CC2 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
SSL O3B PB O1B 119.900 3.000
SSL O3B PB O2B 119.900 3.000
SSL O3B PB O3A 108.200 3.000
SSL O1B PB O2B 119.900 3.000
SSL O1B PB O3A 108.200 3.000
SSL O2B PB O3A 108.200 3.000
SSL PB O3A PA 120.500 3.000
SSL O3A PA O1A 108.200 3.000
SSL O3A PA O2A 108.200 3.000
SSL O3A PA O2 102.600 3.000
SSL O1A PA O2A 119.900 3.000
SSL O1A PA O2 108.200 3.000
SSL O2A PA O2 108.200 3.000
SSL PA O2 C1 120.500 3.000
SSL O2 C1 H11 109.470 3.000
SSL O2 C1 H12 109.470 3.000
SSL O2 C1 C2 109.500 3.000
SSL H11 C1 H12 107.900 3.000
SSL H11 C1 C2 109.470 3.000
SSL H12 C1 C2 109.470 3.000
SSL C1 C2 CG 111.000 3.000
SSL C1 C2 CA 111.000 3.000
SSL C1 C2 N1 110.000 3.000
SSL CG C2 CA 111.000 3.000
SSL CG C2 N1 110.000 3.000
SSL CA C2 N1 110.000 3.000
SSL C2 CG HBCG 109.470 3.000
SSL C2 CG HACG 109.470 3.000
SSL C2 CG OR2 109.500 3.000
SSL HBCG CG HACG 107.900 3.000
SSL HBCG CG OR2 109.470 3.000
SSL HACG CG OR2 109.470 3.000
SSL CG OR2 CB 111.800 3.000
SSL C2 CA H1CA 109.470 3.000
SSL C2 CA H2CA 109.470 3.000
SSL C2 CA OR1 109.500 3.000
SSL H1CA CA H2CA 107.900 3.000
SSL H1CA CA OR1 109.470 3.000
SSL H2CA CA OR1 109.470 3.000
SSL CA OR1 CB 111.800 3.000
SSL OR1 CB CF 109.470 3.000
SSL OR1 CB CR1 109.470 3.000
SSL OR1 CB OR2 109.500 3.000
SSL CF CB CR1 111.000 3.000
SSL CF CB OR2 109.470 3.000
SSL CR1 CB OR2 109.470 3.000
SSL CB CF HACF 109.470 3.000
SSL CB CF HBCF 109.470 3.000
SSL CB CF CE 109.500 3.000
SSL HACF CF HBCF 107.900 3.000
SSL HACF CF CE 109.470 3.000
SSL HBCF CF CE 109.470 3.000
SSL CF CE CE2 111.000 3.000
SSL CF CE CE1 111.000 3.000
SSL CF CE ND 109.500 3.000
SSL CE2 CE CE1 111.000 3.000
SSL CE2 CE ND 109.500 3.000
SSL CE1 CE ND 109.500 3.000
SSL CE CE2 H6CE 109.470 3.000
SSL CE CE2 H5CE 109.470 3.000
SSL CE CE2 H4CE 109.470 3.000
SSL H6CE CE2 H5CE 109.470 3.000
SSL H6CE CE2 H4CE 109.470 3.000
SSL H5CE CE2 H4CE 109.470 3.000
SSL CE CE1 H3CE 109.470 3.000
SSL CE CE1 H2CE 109.470 3.000
SSL CE CE1 H1CE 109.470 3.000
SSL H3CE CE1 H2CE 109.470 3.000
SSL H3CE CE1 H1CE 109.470 3.000
SSL H2CE CE1 H1CE 109.470 3.000
SSL CB CR1 HACR 109.470 3.000
SSL CB CR1 HBCR 109.470 3.000
SSL CB CR1 CC 109.500 3.000
SSL HACR CR1 HBCR 107.900 3.000
SSL HACR CR1 CC 109.470 3.000
SSL HBCR CR1 CC 109.470 3.000
SSL CR1 CC CC2 111.000 3.000
SSL CR1 CC CC1 111.000 3.000
SSL CR1 CC ND 109.500 3.000
SSL CC2 CC CC1 111.000 3.000
SSL CC2 CC ND 109.500 3.000
SSL CC1 CC ND 109.500 3.000
SSL CC CC2 H6CC 109.470 3.000
SSL CC CC2 H5CC 109.470 3.000
SSL CC CC2 H4CC 109.470 3.000
SSL H6CC CC2 H5CC 109.470 3.000
SSL H6CC CC2 H4CC 109.470 3.000
SSL H5CC CC2 H4CC 109.470 3.000
SSL CC CC1 H3CC 109.470 3.000
SSL CC CC1 H2CC 109.470 3.000
SSL CC CC1 H1CC 109.470 3.000
SSL H3CC CC1 H2CC 109.470 3.000
SSL H3CC CC1 H1CC 109.470 3.000
SSL H2CC CC1 H1CC 109.470 3.000
SSL CC ND OR 109.500 3.000
SSL CC ND CE 109.500 3.000
SSL OR ND CE 109.500 3.000
SSL ND OR HOR 109.470 3.000
SSL C2 N1 HN1 118.500 3.000
SSL C2 N1 CB1 120.000 3.000
SSL HN1 N1 CB1 120.000 3.000
SSL N1 CB1 CB2 120.000 3.000
SSL N1 CB1 CB6 120.000 3.000
SSL CB2 CB1 CB6 120.000 3.000
SSL CB1 CB2 NN1 120.000 3.000
SSL CB1 CB2 CB3 120.000 3.000
SSL NN1 CB2 CB3 120.000 3.000
SSL CB2 NN1 ON2 120.000 3.000
SSL CB2 NN1 ON1 120.000 3.000
SSL ON2 NN1 ON1 120.000 3.000
SSL CB2 CB3 HB3 120.000 3.000
SSL CB2 CB3 CB4 120.000 3.000
SSL HB3 CB3 CB4 120.000 3.000
SSL CB3 CB4 CB5 120.000 3.000
SSL CB3 CB4 NA1 120.000 3.000
SSL CB5 CB4 NA1 120.000 3.000
SSL CB4 CB5 HB5 120.000 3.000
SSL CB4 CB5 CB6 120.000 3.000
SSL HB5 CB5 CB6 120.000 3.000
SSL CB5 CB6 HB6 120.000 3.000
SSL CB5 CB6 CB1 120.000 3.000
SSL HB6 CB6 CB1 120.000 3.000
SSL CB4 NA1 NA2 120.000 3.000
SSL NA1 NA2 NA3 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
SSL var_1 O3B PB O3A PA -60.037 20.000 1
SSL var_2 PB O3A PA O2 174.236 20.000 1
SSL var_3 O3A PA O2 C1 -54.525 20.000 1
SSL var_4 PA O2 C1 C2 179.993 20.000 1
SSL var_5 O2 C1 C2 N1 -60.453 20.000 1
SSL var_6 C1 C2 CG OR2 60.000 20.000 1
SSL var_7 C2 CG OR2 CB 60.000 20.000 1
SSL var_8 C1 C2 CA OR1 -60.000 20.000 1
SSL var_9 C2 CA OR1 CB -60.000 20.000 1
SSL var_10 CA OR1 CB CR1 180.000 20.000 1
SSL var_11 OR1 CB OR2 CG -60.000 20.000 1
SSL var_12 OR1 CB CF CE -60.000 20.000 1
SSL var_13 CB CF CE CE1 180.000 20.000 1
SSL var_14 CF CE CE2 H4CE 45.641 20.000 1
SSL var_15 CF CE CE1 H1CE 61.239 20.000 1
SSL var_16 OR1 CB CR1 CC 60.000 20.000 1
SSL var_17 CB CR1 CC ND 60.000 20.000 1
SSL var_18 CR1 CC CC2 H4CC -163.519 20.000 1
SSL var_19 CR1 CC CC1 H1CC 82.057 20.000 1
SSL var_20 CR1 CC ND OR 180.000 20.000 1
SSL var_21 CC ND CE CF 60.000 20.000 1
SSL var_22 CC ND OR HOR -126.901 20.000 1
SSL var_23 C1 C2 N1 CB1 -29.367 20.000 1
SSL var_24 C2 N1 CB1 CB2 119.874 20.000 1
SSL CONST_1 N1 CB1 CB6 CB5 180.000 0.000 0
SSL CONST_2 N1 CB1 CB2 CB3 180.000 0.000 0
SSL var_25 CB1 CB2 NN1 ON1 -179.930 20.000 1
SSL CONST_3 CB1 CB2 CB3 CB4 0.000 0.000 0
SSL CONST_4 CB2 CB3 CB4 NA1 180.000 0.000 0
SSL CONST_5 CB3 CB4 CB5 CB6 0.000 0.000 0
SSL CONST_6 CB4 CB5 CB6 CB1 0.000 0.000 0
SSL var_26 CB3 CB4 NA1 NA2 90.020 20.000 1
SSL CONST_7 CB4 NA1 NA2 NA3 176.787 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
SSL chir_01 ND OR CE CC negativ
SSL chir_02 CE ND CE1 CE2 negativ
SSL chir_03 CB CF OR2 OR1 negativ
SSL chir_04 C2 CG N1 CA negativ
SSL chir_05 CC ND CR1 CC1 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
SSL plan-1 N1 0.020
SSL plan-1 C2 0.020
SSL plan-1 CB1 0.020
SSL plan-1 HN1 0.020
SSL plan-2 CB1 0.020
SSL plan-2 N1 0.020
SSL plan-2 CB6 0.020
SSL plan-2 CB2 0.020
SSL plan-2 CB5 0.020
SSL plan-2 CB4 0.020
SSL plan-2 CB3 0.020
SSL plan-2 HB6 0.020
SSL plan-2 HB5 0.020
SSL plan-2 NA1 0.020
SSL plan-2 HB3 0.020
SSL plan-2 NN1 0.020
SSL plan-2 HN1 0.020
SSL plan-3 NA1 0.020
SSL plan-3 CB4 0.020
SSL plan-3 NA2 0.020
SSL plan-3 NA3 0.020
SSL plan-4 NN1 0.020
SSL plan-4 CB2 0.020
SSL plan-4 ON1 0.020
SSL plan-4 ON2 0.020
# ------------------------------------------------------
|
