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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
SC1 SC1 '"[3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC1
#
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
SC1 O12 O O 0.000 0.000 0.000 0.000
SC1 P2 P P 0.000 -0.826 -0.843 0.892
SC1 O11 O OH1 0.000 -0.355 -0.634 2.417
SC1 H11 H H 0.000 0.553 -0.842 2.676
SC1 O13 O OH1 0.000 -0.649 -2.391 0.484
SC1 H13 H H 0.000 -1.125 -3.077 0.972
SC1 C8 C CT 0.000 -2.578 -0.368 0.726
SC1 C9 C CH3 0.000 -3.436 -1.263 1.623
SC1 H93 H H 0.000 -3.057 -1.241 2.612
SC1 H92 H H 0.000 -4.436 -0.913 1.621
SC1 H91 H H 0.000 -3.410 -2.258 1.259
SC1 C10 C C 0.000 -2.750 1.070 1.141
SC1 O10 O OC -0.500 -2.449 1.427 2.302
SC1 O9 O OC -0.500 -3.194 1.908 0.326
SC1 O3 O O2 0.000 -2.987 -0.524 -0.634
SC1 C5 C CH1 0.000 -4.396 -0.281 -0.672
SC1 H5 H H 0.000 -4.697 0.284 0.222
SC1 C6 C CH2 0.000 -5.147 -1.613 -0.715
SC1 H61 H H 0.000 -5.048 -2.111 0.252
SC1 H62 H H 0.000 -4.712 -2.244 -1.494
SC1 C1 C C 0.000 -6.599 -1.378 -1.012
SC1 C7 C C 0.000 -7.549 -2.461 -0.722
SC1 O5 O OC -0.500 -7.139 -3.540 -0.241
SC1 O4 O OC -0.500 -8.768 -2.303 -0.956
SC1 C4 C CH1 0.000 -4.745 0.521 -1.931
SC1 H4 H H 0.000 -4.584 -0.103 -2.821
SC1 O2 O OH1 0.000 -3.926 1.689 -2.011
SC1 HO2 H H 0.000 -4.161 2.194 -2.802
SC1 C3 C CH1 0.000 -6.217 0.931 -1.854
SC1 H3 H H 0.000 -6.532 1.344 -2.823
SC1 C2 C C1 0.000 -7.071 -0.258 -1.518
SC1 H2 H H 0.000 -8.130 -0.190 -1.701
SC1 O1 O O2 0.000 -6.372 1.926 -0.841
SC1 P1 P P 0.000 -6.944 3.244 -1.568
SC1 O6 O OP -0.666 -6.025 3.631 -2.707
SC1 O7 O OP -0.666 -8.328 2.961 -2.111
SC1 O8 O OP -0.666 -7.015 4.380 -0.571
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
SC1 O12 n/a P2 START
SC1 P2 O12 C8 .
SC1 O11 P2 H11 .
SC1 H11 O11 . .
SC1 O13 P2 H13 .
SC1 H13 O13 . .
SC1 C8 P2 O3 .
SC1 C9 C8 H91 .
SC1 H93 C9 . .
SC1 H92 C9 . .
SC1 H91 C9 . .
SC1 C10 C8 O9 .
SC1 O10 C10 . .
SC1 O9 C10 . .
SC1 O3 C8 C5 .
SC1 C5 O3 C4 .
SC1 H5 C5 . .
SC1 C6 C5 C1 .
SC1 H61 C6 . .
SC1 H62 C6 . .
SC1 C1 C6 C7 .
SC1 C7 C1 O4 .
SC1 O5 C7 . .
SC1 O4 C7 . .
SC1 C4 C5 C3 .
SC1 H4 C4 . .
SC1 O2 C4 HO2 .
SC1 HO2 O2 . .
SC1 C3 C4 O1 .
SC1 H3 C3 . .
SC1 C2 C3 H2 .
SC1 H2 C2 . .
SC1 O1 C3 P1 .
SC1 P1 O1 O8 .
SC1 O6 P1 . .
SC1 O7 P1 . .
SC1 O8 P1 . END
SC1 C1 C2 . 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
SC1 C1 C2 double 1.340 0.020
SC1 C1 C6 single 1.510 0.020
SC1 C7 C1 single 1.460 0.020
SC1 C2 C3 single 1.510 0.020
SC1 H2 C2 single 1.077 0.020
SC1 C3 C4 single 1.524 0.020
SC1 O1 C3 single 1.426 0.020
SC1 H3 C3 single 1.099 0.020
SC1 C4 C5 single 1.524 0.020
SC1 O2 C4 single 1.432 0.020
SC1 H4 C4 single 1.099 0.020
SC1 C6 C5 single 1.524 0.020
SC1 C5 O3 single 1.426 0.020
SC1 H5 C5 single 1.099 0.020
SC1 H61 C6 single 1.092 0.020
SC1 H62 C6 single 1.092 0.020
SC1 O4 C7 deloc 1.250 0.020
SC1 O5 C7 deloc 1.250 0.020
SC1 P1 O1 single 1.610 0.020
SC1 HO2 O2 single 0.967 0.020
SC1 O3 C8 single 1.426 0.020
SC1 O6 P1 deloc 1.510 0.020
SC1 O7 P1 deloc 1.510 0.020
SC1 O8 P1 deloc 1.510 0.020
SC1 C9 C8 single 1.524 0.020
SC1 C10 C8 single 1.507 0.020
SC1 C8 P2 single 1.812 0.020
SC1 H91 C9 single 1.059 0.020
SC1 H92 C9 single 1.059 0.020
SC1 H93 C9 single 1.059 0.020
SC1 O9 C10 deloc 1.250 0.020
SC1 O10 C10 deloc 1.250 0.020
SC1 O11 P2 single 1.610 0.020
SC1 P2 O12 double 1.480 0.020
SC1 O13 P2 single 1.610 0.020
SC1 H11 O11 single 0.967 0.020
SC1 H13 O13 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
SC1 O12 P2 O11 109.500 3.000
SC1 O12 P2 O13 109.500 3.000
SC1 O12 P2 C8 109.500 3.000
SC1 O11 P2 O13 109.500 3.000
SC1 O11 P2 C8 109.500 3.000
SC1 O13 P2 C8 109.500 3.000
SC1 P2 O11 H11 120.000 3.000
SC1 P2 O13 H13 120.000 3.000
SC1 P2 C8 C9 109.500 3.000
SC1 P2 C8 C10 109.500 3.000
SC1 P2 C8 O3 109.500 3.000
SC1 C9 C8 C10 109.470 3.000
SC1 C9 C8 O3 109.470 3.000
SC1 C10 C8 O3 109.470 3.000
SC1 C8 C9 H93 109.470 3.000
SC1 C8 C9 H92 109.470 3.000
SC1 C8 C9 H91 109.470 3.000
SC1 H93 C9 H92 109.470 3.000
SC1 H93 C9 H91 109.470 3.000
SC1 H92 C9 H91 109.470 3.000
SC1 C8 C10 O10 118.500 3.000
SC1 C8 C10 O9 118.500 3.000
SC1 O10 C10 O9 123.000 3.000
SC1 C8 O3 C5 111.800 3.000
SC1 O3 C5 H5 109.470 3.000
SC1 O3 C5 C6 109.470 3.000
SC1 O3 C5 C4 109.470 3.000
SC1 H5 C5 C6 108.340 3.000
SC1 H5 C5 C4 108.340 3.000
SC1 C6 C5 C4 111.000 3.000
SC1 C5 C6 H61 109.470 3.000
SC1 C5 C6 H62 109.470 3.000
SC1 C5 C6 C1 109.470 3.000
SC1 H61 C6 H62 107.900 3.000
SC1 H61 C6 C1 109.470 3.000
SC1 H62 C6 C1 109.470 3.000
SC1 C6 C1 C7 120.000 3.000
SC1 C6 C1 C2 120.000 3.000
SC1 C7 C1 C2 120.000 3.000
SC1 C1 C7 O5 120.000 3.000
SC1 C1 C7 O4 120.000 3.000
SC1 O5 C7 O4 123.000 3.000
SC1 C5 C4 H4 108.340 3.000
SC1 C5 C4 O2 109.470 3.000
SC1 C5 C4 C3 111.000 3.000
SC1 H4 C4 O2 109.470 3.000
SC1 H4 C4 C3 108.340 3.000
SC1 O2 C4 C3 109.470 3.000
SC1 C4 O2 HO2 109.470 3.000
SC1 C4 C3 H3 108.340 3.000
SC1 C4 C3 C2 109.470 3.000
SC1 C4 C3 O1 109.470 3.000
SC1 H3 C3 C2 108.810 3.000
SC1 H3 C3 O1 109.470 3.000
SC1 C2 C3 O1 109.500 3.000
SC1 C3 C2 H2 120.000 3.000
SC1 C3 C2 C1 120.500 3.000
SC1 H2 C2 C1 120.000 3.000
SC1 C3 O1 P1 120.500 3.000
SC1 O1 P1 O6 108.200 3.000
SC1 O1 P1 O7 108.200 3.000
SC1 O1 P1 O8 108.200 3.000
SC1 O6 P1 O7 119.900 3.000
SC1 O6 P1 O8 119.900 3.000
SC1 O7 P1 O8 119.900 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
SC1 var_1 O12 P2 O11 H11 -60.039 20.000 1
SC1 var_2 O12 P2 O13 H13 -179.996 20.000 1
SC1 var_3 O12 P2 C8 O3 58.628 20.000 1
SC1 var_4 P2 C8 C9 H91 -66.936 20.000 1
SC1 var_5 P2 C8 C10 O9 120.010 20.000 1
SC1 var_6 P2 C8 O3 C5 173.758 20.000 1
SC1 var_7 C8 O3 C5 C4 140.199 20.000 1
SC1 var_8 O3 C5 C6 C1 180.000 20.000 3
SC1 var_9 C5 C6 C1 C7 -150.000 20.000 3
SC1 var_10 C6 C1 C2 C3 0.000 20.000 1
SC1 var_11 C6 C1 C7 O4 -179.999 20.000 1
SC1 var_12 O3 C5 C4 C3 180.000 20.000 3
SC1 var_13 C5 C4 O2 HO2 -179.286 20.000 1
SC1 var_14 C5 C4 C3 O1 60.000 20.000 3
SC1 var_15 C4 C3 C2 C1 30.000 20.000 1
SC1 var_16 C4 C3 O1 P1 119.365 20.000 1
SC1 var_17 C3 O1 P1 O8 -174.983 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
SC1 chir_01 C3 C2 C4 O1 positiv
SC1 chir_02 C4 C3 C5 O2 positiv
SC1 chir_03 C5 C4 C6 O3 negativ
SC1 chir_04 C8 O3 C9 C10 positiv
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
SC1 plan-1 C1 0.020
SC1 plan-1 C2 0.020
SC1 plan-1 C6 0.020
SC1 plan-1 C7 0.020
SC1 plan-1 H2 0.020
SC1 plan-2 C2 0.020
SC1 plan-2 C1 0.020
SC1 plan-2 C3 0.020
SC1 plan-2 H2 0.020
SC1 plan-3 C7 0.020
SC1 plan-3 C1 0.020
SC1 plan-3 O4 0.020
SC1 plan-3 O5 0.020
SC1 plan-4 C10 0.020
SC1 plan-4 C8 0.020
SC1 plan-4 O9 0.020
SC1 plan-4 O10 0.020
# ------------------------------------------------------
|
