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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
771 771 '4-(4-BENZYLOXY-2-METHANESULFONYLAMIN' non-polymer 58 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_771
#
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
771 O4 O OS 0.000 0.000 0.000 0.000
771 S1 S ST 0.000 -1.051 0.076 0.954
771 O5 O OS 0.000 -0.894 -0.382 2.288
771 C22 C CH3 0.000 -1.893 1.681 0.893
771 H223 H H 0.000 -2.165 1.936 -0.110
771 H222 H H 0.000 -2.787 1.670 1.481
771 H221 H H 0.000 -1.264 2.460 1.269
771 N4 N NH1 0.000 -2.181 -0.965 0.337
771 HB H H 0.000 -2.517 -1.735 0.898
771 C14 C CR6 0.000 -2.671 -0.780 -0.961
771 C13 C CR16 0.000 -1.828 -0.311 -1.960
771 H13 H H 0.000 -0.793 -0.085 -1.734
771 C12 C CR6 0.000 -2.311 -0.133 -3.245
771 O3 O O2 0.000 -1.488 0.326 -4.225
771 C15 C CH2 0.000 -0.208 0.530 -3.626
771 H151 H H 0.000 0.158 -0.416 -3.221
771 H152 H H 0.000 -0.297 1.260 -2.820
771 C16 C CR6 0.000 0.757 1.041 -4.665
771 C21 C CR16 0.000 1.509 0.151 -5.408
771 H21 H H 0.000 1.408 -0.914 -5.242
771 C20 C CR16 0.000 2.390 0.620 -6.364
771 H20 H H 0.000 2.974 -0.078 -6.951
771 C19 C CR16 0.000 2.526 1.980 -6.571
771 H19 H H 0.000 3.218 2.347 -7.318
771 C18 C CR16 0.000 1.778 2.870 -5.824
771 H18 H H 0.000 1.885 3.936 -5.985
771 C17 C CR16 0.000 0.894 2.400 -4.872
771 H17 H H 0.000 0.307 3.098 -4.287
771 C11 C CR6 0.000 -3.645 -0.415 -3.530
771 O2 O O2 0.000 -4.123 -0.237 -4.791
771 C23 C CH3 0.000 -5.501 -0.613 -4.767
771 H233 H H 0.000 -5.586 -1.627 -4.472
771 H232 H H 0.000 -6.022 0.000 -4.077
771 H231 H H 0.000 -5.919 -0.489 -5.732
771 C10 C CR16 0.000 -4.483 -0.882 -2.531
771 H10 H H 0.000 -5.519 -1.106 -2.754
771 C9 C CR6 0.000 -3.997 -1.064 -1.249
771 C8 C CH2 0.000 -4.912 -1.574 -0.165
771 H8C1 H H 0.000 -4.387 -2.324 0.430
771 H8C2 H H 0.000 -5.797 -2.025 -0.619
771 N3 N NH1 0.000 -5.316 -0.460 0.696
771 HA H H 0.000 -4.996 0.476 0.493
771 C5 C CR6 0.000 -6.140 -0.691 1.794
771 C4 C CR16 0.000 -6.523 0.367 2.610
771 H4 H H 0.000 -6.179 1.370 2.392
771 C3 C CR16 0.000 -7.339 0.141 3.697
771 H3 H H 0.000 -7.637 0.966 4.332
771 C6 C CR16 0.000 -6.584 -1.980 2.069
771 H6 H H 0.000 -6.291 -2.801 1.426
771 C7 C CR16 0.000 -7.396 -2.213 3.157
771 H7 H H 0.000 -7.735 -3.219 3.375
771 C2 C CR6 0.000 -7.781 -1.153 3.978
771 C1 C C 0.000 -8.656 -1.399 5.144
771 N2 N NH2 0.000 -9.092 -2.676 5.421
771 H2N2 H H 0.000 -8.820 -3.461 4.831
771 H2N1 H H 0.000 -9.696 -2.860 6.220
771 N1 N N 0.000 -9.015 -0.408 5.910
771 H1N H H 0.000 -9.584 -0.554 6.672
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
771 O4 n/a S1 START
771 S1 O4 N4 .
771 O5 S1 . .
771 C22 S1 H221 .
771 H223 C22 . .
771 H222 C22 . .
771 H221 C22 . .
771 N4 S1 C14 .
771 HB N4 . .
771 C14 N4 C13 .
771 C13 C14 C12 .
771 H13 C13 . .
771 C12 C13 C11 .
771 O3 C12 C15 .
771 C15 O3 C16 .
771 H151 C15 . .
771 H152 C15 . .
771 C16 C15 C21 .
771 C21 C16 C20 .
771 H21 C21 . .
771 C20 C21 C19 .
771 H20 C20 . .
771 C19 C20 C18 .
771 H19 C19 . .
771 C18 C19 C17 .
771 H18 C18 . .
771 C17 C18 H17 .
771 H17 C17 . .
771 C11 C12 C10 .
771 O2 C11 C23 .
771 C23 O2 H231 .
771 H233 C23 . .
771 H232 C23 . .
771 H231 C23 . .
771 C10 C11 C9 .
771 H10 C10 . .
771 C9 C10 C8 .
771 C8 C9 N3 .
771 H8C1 C8 . .
771 H8C2 C8 . .
771 N3 C8 C5 .
771 HA N3 . .
771 C5 N3 C6 .
771 C4 C5 C3 .
771 H4 C4 . .
771 C3 C4 H3 .
771 H3 C3 . .
771 C6 C5 C7 .
771 H6 C6 . .
771 C7 C6 C2 .
771 H7 C7 . .
771 C2 C7 C1 .
771 C1 C2 N1 .
771 N2 C1 H2N1 .
771 H2N2 N2 . .
771 H2N1 N2 . .
771 N1 C1 H1N .
771 H1N N1 . END
771 C2 C3 . ADD
771 C16 C17 . ADD
771 C9 C14 . 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
771 N1 C1 double 1.260 0.020
771 N2 C1 single 1.332 0.020
771 C1 C2 single 1.500 0.020
771 H1N N1 single 0.954 0.020
771 H2N1 N2 single 1.010 0.020
771 H2N2 N2 single 1.010 0.020
771 C2 C3 double 1.390 0.020
771 C2 C7 single 1.390 0.020
771 C3 C4 single 1.390 0.020
771 H3 C3 single 1.083 0.020
771 C4 C5 double 1.390 0.020
771 H4 C4 single 1.083 0.020
771 C5 N3 single 1.350 0.020
771 C6 C5 single 1.390 0.020
771 N3 C8 single 1.450 0.020
771 HA N3 single 1.010 0.020
771 C8 C9 single 1.511 0.020
771 H8C1 C8 single 1.092 0.020
771 H8C2 C8 single 1.092 0.020
771 C16 C15 single 1.511 0.020
771 C15 O3 single 1.426 0.020
771 H151 C15 single 1.092 0.020
771 H152 C15 single 1.092 0.020
771 C16 C17 double 1.390 0.020
771 C21 C16 single 1.390 0.020
771 C17 C18 single 1.390 0.020
771 H17 C17 single 1.083 0.020
771 C18 C19 double 1.390 0.020
771 H18 C18 single 1.083 0.020
771 C19 C20 single 1.390 0.020
771 H19 C19 single 1.083 0.020
771 C20 C21 double 1.390 0.020
771 H21 C21 single 1.083 0.020
771 H20 C20 single 1.083 0.020
771 C9 C14 double 1.487 0.020
771 C9 C10 single 1.390 0.020
771 C13 C14 single 1.390 0.020
771 C12 C13 double 1.390 0.020
771 H13 C13 single 1.083 0.020
771 C14 N4 single 1.350 0.020
771 N4 S1 single 1.600 0.020
771 HB N4 single 1.010 0.020
771 C22 S1 single 1.662 0.020
771 O5 S1 double 1.436 0.020
771 S1 O4 double 1.436 0.020
771 H221 C22 single 1.059 0.020
771 H222 C22 single 1.059 0.020
771 H223 C22 single 1.059 0.020
771 O3 C12 single 1.370 0.020
771 C11 C12 single 1.487 0.020
771 C10 C11 double 1.390 0.020
771 H10 C10 single 1.083 0.020
771 O2 C11 single 1.370 0.020
771 C23 O2 single 1.426 0.020
771 H231 C23 single 1.059 0.020
771 H232 C23 single 1.059 0.020
771 H233 C23 single 1.059 0.020
771 C7 C6 double 1.390 0.020
771 H6 C6 single 1.083 0.020
771 H7 C7 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
771 O4 S1 O5 109.500 3.000
771 O4 S1 C22 109.500 3.000
771 O4 S1 N4 109.500 3.000
771 O5 S1 C22 109.500 3.000
771 O5 S1 N4 109.500 3.000
771 C22 S1 N4 109.500 3.000
771 S1 C22 H223 109.500 3.000
771 S1 C22 H222 109.500 3.000
771 S1 C22 H221 109.500 3.000
771 H223 C22 H222 109.470 3.000
771 H223 C22 H221 109.470 3.000
771 H222 C22 H221 109.470 3.000
771 S1 N4 HB 120.000 3.000
771 S1 N4 C14 120.000 3.000
771 HB N4 C14 120.000 3.000
771 N4 C14 C13 120.000 3.000
771 N4 C14 C9 120.000 3.000
771 C13 C14 C9 120.000 3.000
771 C14 C13 H13 120.000 3.000
771 C14 C13 C12 120.000 3.000
771 H13 C13 C12 120.000 3.000
771 C13 C12 O3 120.000 3.000
771 C13 C12 C11 120.000 3.000
771 O3 C12 C11 120.000 3.000
771 C12 O3 C15 120.000 3.000
771 O3 C15 H151 109.470 3.000
771 O3 C15 H152 109.470 3.000
771 O3 C15 C16 109.470 3.000
771 H151 C15 H152 107.900 3.000
771 H151 C15 C16 109.470 3.000
771 H152 C15 C16 109.470 3.000
771 C15 C16 C21 120.000 3.000
771 C15 C16 C17 120.000 3.000
771 C21 C16 C17 120.000 3.000
771 C16 C21 H21 120.000 3.000
771 C16 C21 C20 120.000 3.000
771 H21 C21 C20 120.000 3.000
771 C21 C20 H20 120.000 3.000
771 C21 C20 C19 120.000 3.000
771 H20 C20 C19 120.000 3.000
771 C20 C19 H19 120.000 3.000
771 C20 C19 C18 120.000 3.000
771 H19 C19 C18 120.000 3.000
771 C19 C18 H18 120.000 3.000
771 C19 C18 C17 120.000 3.000
771 H18 C18 C17 120.000 3.000
771 C18 C17 H17 120.000 3.000
771 C18 C17 C16 120.000 3.000
771 H17 C17 C16 120.000 3.000
771 C12 C11 O2 120.000 3.000
771 C12 C11 C10 120.000 3.000
771 O2 C11 C10 120.000 3.000
771 C11 O2 C23 120.000 3.000
771 O2 C23 H233 109.470 3.000
771 O2 C23 H232 109.470 3.000
771 O2 C23 H231 109.470 3.000
771 H233 C23 H232 109.470 3.000
771 H233 C23 H231 109.470 3.000
771 H232 C23 H231 109.470 3.000
771 C11 C10 H10 120.000 3.000
771 C11 C10 C9 120.000 3.000
771 H10 C10 C9 120.000 3.000
771 C10 C9 C8 120.000 3.000
771 C10 C9 C14 120.000 3.000
771 C8 C9 C14 120.000 3.000
771 C9 C8 H8C1 109.470 3.000
771 C9 C8 H8C2 109.470 3.000
771 C9 C8 N3 109.500 3.000
771 H8C1 C8 H8C2 107.900 3.000
771 H8C1 C8 N3 109.470 3.000
771 H8C2 C8 N3 109.470 3.000
771 C8 N3 HA 118.500 3.000
771 C8 N3 C5 120.000 3.000
771 HA N3 C5 120.000 3.000
771 N3 C5 C4 120.000 3.000
771 N3 C5 C6 120.000 3.000
771 C4 C5 C6 120.000 3.000
771 C5 C4 H4 120.000 3.000
771 C5 C4 C3 120.000 3.000
771 H4 C4 C3 120.000 3.000
771 C4 C3 H3 120.000 3.000
771 C4 C3 C2 120.000 3.000
771 H3 C3 C2 120.000 3.000
771 C5 C6 H6 120.000 3.000
771 C5 C6 C7 120.000 3.000
771 H6 C6 C7 120.000 3.000
771 C6 C7 H7 120.000 3.000
771 C6 C7 C2 120.000 3.000
771 H7 C7 C2 120.000 3.000
771 C7 C2 C1 120.000 3.000
771 C7 C2 C3 120.000 3.000
771 C1 C2 C3 120.000 3.000
771 C2 C1 N2 120.000 3.000
771 C2 C1 N1 120.000 3.000
771 N2 C1 N1 120.000 3.000
771 C1 N2 H2N2 120.000 3.000
771 C1 N2 H2N1 120.000 3.000
771 H2N2 N2 H2N1 120.000 3.000
771 C1 N1 H1N 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
771 var_1 O4 S1 C22 H221 -70.284 20.000 1
771 var_2 O4 S1 N4 C14 -56.423 20.000 1
771 var_3 S1 N4 C14 C13 35.708 20.000 1
771 CONST_1 N4 C14 C13 C12 180.000 0.000 0
771 CONST_2 C14 C13 C12 C11 0.000 0.000 0
771 var_4 C13 C12 O3 C15 -0.083 20.000 1
771 var_5 C12 O3 C15 C16 179.992 20.000 1
771 var_6 O3 C15 C16 C21 -90.234 20.000 2
771 CONST_3 C15 C16 C17 C18 180.000 0.000 0
771 CONST_4 C15 C16 C21 C20 180.000 0.000 0
771 CONST_5 C16 C21 C20 C19 0.000 0.000 0
771 CONST_6 C21 C20 C19 C18 0.000 0.000 0
771 CONST_7 C20 C19 C18 C17 0.000 0.000 0
771 CONST_8 C19 C18 C17 C16 0.000 0.000 0
771 CONST_9 C13 C12 C11 C10 0.000 0.000 0
771 var_7 C12 C11 O2 C23 179.728 20.000 1
771 var_8 C11 O2 C23 H231 179.956 20.000 1
771 CONST_10 C12 C11 C10 C9 0.000 0.000 0
771 CONST_11 C11 C10 C9 C8 180.000 0.000 0
771 CONST_12 C10 C9 C14 N4 180.000 0.000 0
771 var_9 C10 C9 C8 N3 -102.865 20.000 2
771 var_10 C9 C8 N3 C5 -178.459 20.000 3
771 var_11 C8 N3 C5 C6 -0.265 20.000 1
771 CONST_13 N3 C5 C4 C3 180.000 0.000 0
771 CONST_14 C5 C4 C3 C2 0.000 0.000 0
771 CONST_15 N3 C5 C6 C7 180.000 0.000 0
771 CONST_16 C5 C6 C7 C2 0.000 0.000 0
771 CONST_17 C6 C7 C2 C1 180.000 0.000 0
771 CONST_18 C7 C2 C3 C4 0.000 0.000 0
771 var_12 C7 C2 C1 N1 -179.992 20.000 1
771 CONST_19 C2 C1 N2 H2N1 180.000 0.000 0
771 CONST_20 C2 C1 N1 H1N 180.000 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
771 chir_01 S1 N4 C22 O5 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
771 plan-1 C1 0.020
771 plan-1 N1 0.020
771 plan-1 N2 0.020
771 plan-1 C2 0.020
771 plan-1 H1N 0.020
771 plan-1 H2N2 0.020
771 plan-1 H2N1 0.020
771 plan-2 N2 0.020
771 plan-2 C1 0.020
771 plan-2 H2N1 0.020
771 plan-2 H2N2 0.020
771 plan-3 C2 0.020
771 plan-3 C1 0.020
771 plan-3 C3 0.020
771 plan-3 C7 0.020
771 plan-3 C4 0.020
771 plan-3 C5 0.020
771 plan-3 C6 0.020
771 plan-3 H3 0.020
771 plan-3 H4 0.020
771 plan-3 N3 0.020
771 plan-3 H6 0.020
771 plan-3 H7 0.020
771 plan-3 HA 0.020
771 plan-4 N3 0.020
771 plan-4 C5 0.020
771 plan-4 C8 0.020
771 plan-4 HA 0.020
771 plan-5 C16 0.020
771 plan-5 C15 0.020
771 plan-5 C17 0.020
771 plan-5 C21 0.020
771 plan-5 C18 0.020
771 plan-5 C19 0.020
771 plan-5 C20 0.020
771 plan-5 H17 0.020
771 plan-5 H18 0.020
771 plan-5 H19 0.020
771 plan-5 H21 0.020
771 plan-5 H20 0.020
771 plan-6 C9 0.020
771 plan-6 C8 0.020
771 plan-6 C14 0.020
771 plan-6 C10 0.020
771 plan-6 C13 0.020
771 plan-6 C12 0.020
771 plan-6 C11 0.020
771 plan-6 H13 0.020
771 plan-6 N4 0.020
771 plan-6 O3 0.020
771 plan-6 H10 0.020
771 plan-6 O2 0.020
771 plan-6 HB 0.020
771 plan-7 N4 0.020
771 plan-7 C14 0.020
771 plan-7 S1 0.020
771 plan-7 HB 0.020
# ------------------------------------------------------
|
