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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
A75 A75 '2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TE' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A75
#
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
A75 O18 O OS 0.000 0.000 0.000 0.000
A75 S15 S ST 0.000 -1.017 0.722 -0.683
A75 O17 O OS 0.000 -0.796 1.746 -1.642
A75 C16 C CR6 0.000 -2.001 -0.493 -1.495
A75 C23 C CR16 0.000 -2.765 -0.141 -2.593
A75 H23 H H 0.000 -2.758 0.881 -2.954
A75 C22 C CR16 0.000 -3.538 -1.093 -3.231
A75 H22 H H 0.000 -4.137 -0.818 -4.090
A75 C21 C CR16 0.000 -3.547 -2.397 -2.771
A75 H21 H H 0.000 -4.153 -3.142 -3.271
A75 C20 C CR16 0.000 -2.783 -2.748 -1.674
A75 H20 H H 0.000 -2.793 -3.769 -1.313
A75 C19 C CR16 0.000 -2.007 -1.797 -1.039
A75 H19 H H 0.000 -1.403 -2.074 -0.183
A75 N14 N NH1 0.000 -1.952 1.408 0.500
A75 H14 H H 0.000 -2.139 2.400 0.484
A75 C9 C CR6 0.000 -2.479 0.619 1.513
A75 C8 C CR16 0.000 -1.751 -0.452 2.019
A75 H8 H H 0.000 -0.767 -0.673 1.626
A75 C7 C CR16 0.000 -2.284 -1.230 3.021
A75 H7 H H 0.000 -1.714 -2.066 3.407
A75 C3 C CR6 0.000 -3.545 -0.959 3.548
A75 C2 C CH2 0.000 -4.054 -1.865 4.640
A75 H22A H H 0.000 -3.237 -2.075 5.333
A75 H21A H H 0.000 -4.399 -2.799 4.191
A75 C10 C CR6 0.000 -3.744 0.902 2.045
A75 C11 C C 0.000 -4.522 2.038 1.524
A75 O13 O OC -0.500 -4.402 3.169 2.045
A75 O12 O OC -0.500 -5.304 1.873 0.562
A75 C4 C CR6 0.000 -4.274 0.100 3.069
A75 C5 C CH2 0.000 -5.639 0.455 3.600
A75 H51 H H 0.000 -6.288 0.712 2.760
A75 H52 H H 0.000 -5.546 1.316 4.264
A75 C6 C CH2 0.000 -6.239 -0.721 4.368
A75 H61 H H 0.000 -6.479 -1.534 3.679
A75 H62 H H 0.000 -7.147 -0.404 4.885
A75 C1 C CH2 0.000 -5.207 -1.204 5.393
A75 H12A H H 0.000 -5.664 -1.929 6.070
A75 H11 H H 0.000 -4.829 -0.358 5.970
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
A75 O18 n/a S15 START
A75 S15 O18 N14 .
A75 O17 S15 . .
A75 C16 S15 C23 .
A75 C23 C16 C22 .
A75 H23 C23 . .
A75 C22 C23 C21 .
A75 H22 C22 . .
A75 C21 C22 C20 .
A75 H21 C21 . .
A75 C20 C21 C19 .
A75 H20 C20 . .
A75 C19 C20 H19 .
A75 H19 C19 . .
A75 N14 S15 C9 .
A75 H14 N14 . .
A75 C9 N14 C10 .
A75 C8 C9 C7 .
A75 H8 C8 . .
A75 C7 C8 C3 .
A75 H7 C7 . .
A75 C3 C7 C2 .
A75 C2 C3 H21A .
A75 H22A C2 . .
A75 H21A C2 . .
A75 C10 C9 C4 .
A75 C11 C10 O12 .
A75 O13 C11 . .
A75 O12 C11 . .
A75 C4 C10 C5 .
A75 C5 C4 C6 .
A75 H51 C5 . .
A75 H52 C5 . .
A75 C6 C5 C1 .
A75 H61 C6 . .
A75 H62 C6 . .
A75 C1 C6 H11 .
A75 H12A C1 . .
A75 H11 C1 . END
A75 C1 C2 . ADD
A75 C3 C4 . ADD
A75 C16 C19 . 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
A75 C1 C2 single 1.524 0.020
A75 C1 C6 single 1.524 0.020
A75 H11 C1 single 1.092 0.020
A75 H12A C1 single 1.092 0.020
A75 C2 C3 single 1.511 0.020
A75 H21A C2 single 1.092 0.020
A75 H22A C2 single 1.092 0.020
A75 C3 C4 single 1.487 0.020
A75 C3 C7 double 1.390 0.020
A75 C5 C4 single 1.511 0.020
A75 C4 C10 double 1.487 0.020
A75 C6 C5 single 1.524 0.020
A75 H51 C5 single 1.092 0.020
A75 H52 C5 single 1.092 0.020
A75 H61 C6 single 1.092 0.020
A75 H62 C6 single 1.092 0.020
A75 C7 C8 single 1.390 0.020
A75 H7 C7 single 1.083 0.020
A75 C8 C9 double 1.390 0.020
A75 H8 C8 single 1.083 0.020
A75 C10 C9 single 1.487 0.020
A75 C9 N14 single 1.350 0.020
A75 C11 C10 single 1.500 0.020
A75 O12 C11 deloc 1.250 0.020
A75 O13 C11 deloc 1.250 0.020
A75 N14 S15 single 1.600 0.020
A75 H14 N14 single 1.010 0.020
A75 C16 S15 single 1.595 0.020
A75 O17 S15 double 1.436 0.020
A75 S15 O18 double 1.436 0.020
A75 C16 C19 single 1.390 0.020
A75 C23 C16 double 1.390 0.020
A75 C19 C20 double 1.390 0.020
A75 H19 C19 single 1.083 0.020
A75 C20 C21 single 1.390 0.020
A75 H20 C20 single 1.083 0.020
A75 C21 C22 double 1.390 0.020
A75 H21 C21 single 1.083 0.020
A75 C22 C23 single 1.390 0.020
A75 H22 C22 single 1.083 0.020
A75 H23 C23 single 1.083 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
A75 O18 S15 O17 109.500 3.000
A75 O18 S15 C16 109.500 3.000
A75 O18 S15 N14 109.500 3.000
A75 O17 S15 C16 109.500 3.000
A75 O17 S15 N14 109.500 3.000
A75 C16 S15 N14 109.500 3.000
A75 S15 C16 C23 120.000 3.000
A75 S15 C16 C19 120.000 3.000
A75 C23 C16 C19 120.000 3.000
A75 C16 C23 H23 120.000 3.000
A75 C16 C23 C22 120.000 3.000
A75 H23 C23 C22 120.000 3.000
A75 C23 C22 H22 120.000 3.000
A75 C23 C22 C21 120.000 3.000
A75 H22 C22 C21 120.000 3.000
A75 C22 C21 H21 120.000 3.000
A75 C22 C21 C20 120.000 3.000
A75 H21 C21 C20 120.000 3.000
A75 C21 C20 H20 120.000 3.000
A75 C21 C20 C19 120.000 3.000
A75 H20 C20 C19 120.000 3.000
A75 C20 C19 H19 120.000 3.000
A75 C20 C19 C16 120.000 3.000
A75 H19 C19 C16 120.000 3.000
A75 S15 N14 H14 120.000 3.000
A75 S15 N14 C9 120.000 3.000
A75 H14 N14 C9 120.000 3.000
A75 N14 C9 C8 120.000 3.000
A75 N14 C9 C10 120.000 3.000
A75 C8 C9 C10 120.000 3.000
A75 C9 C8 H8 120.000 3.000
A75 C9 C8 C7 120.000 3.000
A75 H8 C8 C7 120.000 3.000
A75 C8 C7 H7 120.000 3.000
A75 C8 C7 C3 120.000 3.000
A75 H7 C7 C3 120.000 3.000
A75 C7 C3 C2 120.000 3.000
A75 C7 C3 C4 120.000 3.000
A75 C2 C3 C4 120.000 3.000
A75 C3 C2 H22A 109.470 3.000
A75 C3 C2 H21A 109.470 3.000
A75 C3 C2 C1 109.470 3.000
A75 H22A C2 H21A 107.900 3.000
A75 H22A C2 C1 109.470 3.000
A75 H21A C2 C1 109.470 3.000
A75 C9 C10 C11 120.000 3.000
A75 C9 C10 C4 120.000 3.000
A75 C11 C10 C4 120.000 3.000
A75 C10 C11 O13 120.000 3.000
A75 C10 C11 O12 120.000 3.000
A75 O13 C11 O12 123.000 3.000
A75 C10 C4 C5 120.000 3.000
A75 C10 C4 C3 120.000 3.000
A75 C5 C4 C3 120.000 3.000
A75 C4 C5 H51 109.470 3.000
A75 C4 C5 H52 109.470 3.000
A75 C4 C5 C6 109.470 3.000
A75 H51 C5 H52 107.900 3.000
A75 H51 C5 C6 109.470 3.000
A75 H52 C5 C6 109.470 3.000
A75 C5 C6 H61 109.470 3.000
A75 C5 C6 H62 109.470 3.000
A75 C5 C6 C1 111.000 3.000
A75 H61 C6 H62 107.900 3.000
A75 H61 C6 C1 109.470 3.000
A75 H62 C6 C1 109.470 3.000
A75 C6 C1 H12A 109.470 3.000
A75 C6 C1 H11 109.470 3.000
A75 C6 C1 C2 111.000 3.000
A75 H12A C1 H11 107.900 3.000
A75 H12A C1 C2 109.470 3.000
A75 H11 C1 C2 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
A75 var_1 O18 S15 C16 C23 -157.423 20.000 1
A75 CONST_1 S15 C16 C19 C20 180.000 0.000 0
A75 CONST_2 S15 C16 C23 C22 180.000 0.000 0
A75 CONST_3 C16 C23 C22 C21 0.000 0.000 0
A75 CONST_4 C23 C22 C21 C20 0.000 0.000 0
A75 CONST_5 C22 C21 C20 C19 0.000 0.000 0
A75 CONST_6 C21 C20 C19 C16 0.000 0.000 0
A75 var_2 O18 S15 N14 C9 -52.883 20.000 1
A75 var_3 S15 N14 C9 C10 -144.927 20.000 1
A75 CONST_7 N14 C9 C8 C7 180.000 0.000 0
A75 CONST_8 C9 C8 C7 C3 0.000 0.000 0
A75 CONST_9 C8 C7 C3 C2 180.000 0.000 0
A75 CONST_10 C7 C3 C4 C10 0.000 0.000 0
A75 var_4 C7 C3 C2 C1 150.000 20.000 2
A75 CONST_11 N14 C9 C10 C4 180.000 0.000 0
A75 var_5 C9 C10 C11 O12 89.729 20.000 1
A75 CONST_12 C9 C10 C4 C5 180.000 0.000 0
A75 var_6 C10 C4 C5 C6 150.000 20.000 2
A75 var_7 C4 C5 C6 C1 60.000 20.000 3
A75 var_8 C5 C6 C1 C2 -60.000 20.000 3
A75 var_9 C6 C1 C2 C3 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
A75 chir_01 S15 N14 C16 O17 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
A75 plan-1 C3 0.020
A75 plan-1 C2 0.020
A75 plan-1 C4 0.020
A75 plan-1 C7 0.020
A75 plan-1 C8 0.020
A75 plan-1 C9 0.020
A75 plan-1 C10 0.020
A75 plan-1 C5 0.020
A75 plan-1 H7 0.020
A75 plan-1 H8 0.020
A75 plan-1 N14 0.020
A75 plan-1 C11 0.020
A75 plan-1 H14 0.020
A75 plan-2 C11 0.020
A75 plan-2 C10 0.020
A75 plan-2 O12 0.020
A75 plan-2 O13 0.020
A75 plan-3 N14 0.020
A75 plan-3 C9 0.020
A75 plan-3 S15 0.020
A75 plan-3 H14 0.020
A75 plan-4 C16 0.020
A75 plan-4 S15 0.020
A75 plan-4 C19 0.020
A75 plan-4 C23 0.020
A75 plan-4 C20 0.020
A75 plan-4 C21 0.020
A75 plan-4 C22 0.020
A75 plan-4 H19 0.020
A75 plan-4 H20 0.020
A75 plan-4 H21 0.020
A75 plan-4 H22 0.020
A75 plan-4 H23 0.020
# ------------------------------------------------------
|
