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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
SNR SNR 'NORBIOTIN ' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNR
#
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
SNR O17 O OC -0.500 0.000 0.000 0.000
SNR C15 C C 0.000 -0.600 -0.039 1.097
SNR O16 O OC -0.500 0.032 0.139 2.162
SNR C14 C CH2 0.000 -2.083 -0.302 1.135
SNR H13 H H 0.000 -2.590 0.544 1.605
SNR H23 H H 0.000 -2.277 -1.208 1.713
SNR C13 C CH2 0.000 -2.606 -0.484 -0.290
SNR H12 H H 0.000 -2.098 -1.329 -0.758
SNR H22 H H 0.000 -2.411 0.423 -0.867
SNR C12 C CH2 0.000 -4.112 -0.751 -0.252
SNR H11 H H 0.000 -4.619 0.095 0.218
SNR H21 H H 0.000 -4.306 -1.656 0.327
SNR C6 C CH1 0.000 -4.634 -0.932 -1.677
SNR H6 H H 0.000 -4.130 -1.771 -2.177
SNR C4 C CH1 0.000 -6.167 -1.124 -1.685
SNR H4 H H 0.000 -6.412 -2.195 -1.709
SNR N5 N NH1 0.000 -6.734 -0.504 -0.478
SNR HN5 H H 0.000 -6.492 -0.744 0.473
SNR C1 C C 0.000 -7.625 0.427 -0.842
SNR O11 O O 0.000 -8.248 1.098 -0.041
SNR S7 S S2 0.000 -4.455 0.623 -2.651
SNR C8 C CH2 0.000 -5.907 0.375 -3.763
SNR H81 H H 0.000 -5.680 -0.231 -4.643
SNR H82 H H 0.000 -6.375 1.310 -4.078
SNR C3 C CH1 0.000 -6.870 -0.399 -2.838
SNR H3 H H 0.000 -7.459 -1.116 -3.426
SNR N2 N NH1 0.000 -7.766 0.555 -2.168
SNR HN2 H H 0.000 -8.387 1.202 -2.632
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
SNR O17 n/a C15 START
SNR C15 O17 C14 .
SNR O16 C15 . .
SNR C14 C15 C13 .
SNR H13 C14 . .
SNR H23 C14 . .
SNR C13 C14 C12 .
SNR H12 C13 . .
SNR H22 C13 . .
SNR C12 C13 C6 .
SNR H11 C12 . .
SNR H21 C12 . .
SNR C6 C12 S7 .
SNR H6 C6 . .
SNR C4 C6 N5 .
SNR H4 C4 . .
SNR N5 C4 C1 .
SNR HN5 N5 . .
SNR C1 N5 O11 .
SNR O11 C1 . .
SNR S7 C6 C8 .
SNR C8 S7 C3 .
SNR H81 C8 . .
SNR H82 C8 . .
SNR C3 C8 N2 .
SNR H3 C3 . .
SNR N2 C3 HN2 .
SNR HN2 N2 . END
SNR C1 N2 . ADD
SNR C3 C4 . 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
SNR C1 N2 single 1.330 0.020
SNR C1 N5 single 1.330 0.020
SNR O11 C1 double 1.220 0.020
SNR N2 C3 single 1.450 0.020
SNR HN2 N2 single 1.010 0.020
SNR C3 C4 single 1.524 0.020
SNR C3 C8 single 1.524 0.020
SNR H3 C3 single 1.099 0.020
SNR N5 C4 single 1.450 0.020
SNR C4 C6 single 1.524 0.020
SNR H4 C4 single 1.099 0.020
SNR HN5 N5 single 1.010 0.020
SNR S7 C6 single 1.765 0.020
SNR C6 C12 single 1.524 0.020
SNR H6 C6 single 1.099 0.020
SNR C8 S7 single 1.762 0.020
SNR H81 C8 single 1.092 0.020
SNR H82 C8 single 1.092 0.020
SNR C12 C13 single 1.524 0.020
SNR H11 C12 single 1.092 0.020
SNR H21 C12 single 1.092 0.020
SNR C13 C14 single 1.524 0.020
SNR H12 C13 single 1.092 0.020
SNR H22 C13 single 1.092 0.020
SNR C14 C15 single 1.510 0.020
SNR H13 C14 single 1.092 0.020
SNR H23 C14 single 1.092 0.020
SNR O16 C15 deloc 1.250 0.020
SNR C15 O17 deloc 1.250 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
SNR O17 C15 O16 123.000 3.000
SNR O17 C15 C14 118.500 3.000
SNR O16 C15 C14 118.500 3.000
SNR C15 C14 H13 109.470 3.000
SNR C15 C14 H23 109.470 3.000
SNR C15 C14 C13 109.470 3.000
SNR H13 C14 H23 107.900 3.000
SNR H13 C14 C13 109.470 3.000
SNR H23 C14 C13 109.470 3.000
SNR C14 C13 H12 109.470 3.000
SNR C14 C13 H22 109.470 3.000
SNR C14 C13 C12 111.000 3.000
SNR H12 C13 H22 107.900 3.000
SNR H12 C13 C12 109.470 3.000
SNR H22 C13 C12 109.470 3.000
SNR C13 C12 H11 109.470 3.000
SNR C13 C12 H21 109.470 3.000
SNR C13 C12 C6 111.000 3.000
SNR H11 C12 H21 107.900 3.000
SNR H11 C12 C6 109.470 3.000
SNR H21 C12 C6 109.470 3.000
SNR C12 C6 H6 108.340 3.000
SNR C12 C6 C4 111.000 3.000
SNR C12 C6 S7 109.500 3.000
SNR H6 C6 C4 108.340 3.000
SNR H6 C6 S7 109.500 3.000
SNR C4 C6 S7 109.500 3.000
SNR C6 C4 H4 108.340 3.000
SNR C6 C4 N5 110.000 3.000
SNR C6 C4 C3 111.000 3.000
SNR H4 C4 N5 108.550 3.000
SNR H4 C4 C3 108.340 3.000
SNR N5 C4 C3 110.000 3.000
SNR C4 N5 HN5 118.500 3.000
SNR C4 N5 C1 121.500 3.000
SNR HN5 N5 C1 120.000 3.000
SNR N5 C1 O11 123.000 3.000
SNR N5 C1 N2 120.000 3.000
SNR O11 C1 N2 123.000 3.000
SNR C6 S7 C8 97.379 3.000
SNR S7 C8 H81 109.500 3.000
SNR S7 C8 H82 109.500 3.000
SNR S7 C8 C3 109.500 3.000
SNR H81 C8 H82 107.900 3.000
SNR H81 C8 C3 109.470 3.000
SNR H82 C8 C3 109.470 3.000
SNR C8 C3 H3 108.340 3.000
SNR C8 C3 N2 110.000 3.000
SNR C8 C3 C4 111.000 3.000
SNR H3 C3 N2 108.550 3.000
SNR H3 C3 C4 108.340 3.000
SNR N2 C3 C4 110.000 3.000
SNR C3 N2 HN2 118.500 3.000
SNR C3 N2 C1 121.500 3.000
SNR HN2 N2 C1 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
SNR var_1 O17 C15 C14 C13 0.001 20.000 3
SNR var_2 C15 C14 C13 C12 -179.999 20.000 3
SNR var_3 C14 C13 C12 C6 -179.990 20.000 3
SNR var_4 C13 C12 C6 S7 -64.721 20.000 3
SNR var_5 C12 C6 C4 N5 30.000 20.000 3
SNR var_6 C6 C4 N5 C1 120.000 20.000 3
SNR CONST_1 C4 N5 C1 O11 180.000 0.000 0
SNR CONST_2 N5 C1 N2 C3 0.000 0.000 0
SNR var_7 C12 C6 S7 C8 -150.000 20.000 1
SNR var_8 C6 S7 C8 C3 30.000 20.000 1
SNR var_9 S7 C8 C3 N2 90.000 20.000 3
SNR var_10 C8 C3 C4 C6 0.000 20.000 3
SNR var_11 C8 C3 N2 C1 -120.000 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
SNR chir_01 C3 N2 C4 C8 positiv
SNR chir_02 C4 C3 N5 C6 positiv
SNR chir_03 C6 C4 S7 C12 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
SNR plan-1 C1 0.020
SNR plan-1 N2 0.020
SNR plan-1 N5 0.020
SNR plan-1 O11 0.020
SNR plan-1 HN2 0.020
SNR plan-1 HN5 0.020
SNR plan-2 N2 0.020
SNR plan-2 C1 0.020
SNR plan-2 C3 0.020
SNR plan-2 HN2 0.020
SNR plan-3 N5 0.020
SNR plan-3 C1 0.020
SNR plan-3 C4 0.020
SNR plan-3 HN5 0.020
SNR plan-4 C15 0.020
SNR plan-4 C14 0.020
SNR plan-4 O16 0.020
SNR plan-4 O17 0.020
# ------------------------------------------------------
|
