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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
9DS 9DS 'DANSYL-L-SARCOSINE ' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9DS
#
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
9DS O10 O OS 0.000 0.000 0.000 0.000
9DS S8 S ST 0.000 -0.768 0.712 -0.960
9DS O9 O OS 0.000 -0.890 0.304 -2.316
9DS N N N 0.000 -0.166 2.255 -0.988
9DS C6 C CH3 0.000 0.589 2.767 0.158
9DS H63C H H 0.000 0.531 3.825 0.178
9DS H62C H H 0.000 0.182 2.376 1.055
9DS H61C H H 0.000 1.604 2.472 0.075
9DS CA C CH2 0.000 -0.389 3.107 -2.158
9DS HA H H 0.000 -0.519 4.142 -1.835
9DS HA2 H H 0.000 -1.288 2.776 -2.683
9DS C C C 0.000 0.797 3.013 -3.082
9DS OXT O OC -0.500 0.813 3.666 -4.149
9DS O O OC -0.500 1.769 2.285 -2.780
9DS C11 C CR6 0.000 -2.406 0.802 -0.320
9DS C16 C CR66 0.000 -3.067 -0.366 0.097
9DS C17 C CR16 0.000 -2.445 -1.623 0.015
9DS H17 H H 0.000 -1.438 -1.705 -0.376
9DS C18 C CR16 0.000 -3.108 -2.738 0.426
9DS H18 H H 0.000 -2.621 -3.703 0.359
9DS C19 C CR16 0.000 -4.403 -2.660 0.931
9DS H19 H H 0.000 -4.912 -3.563 1.243
9DS C20 C CR6 0.000 -5.044 -1.445 1.039
9DS N21 N NT 0.000 -6.340 -1.377 1.548
9DS C22 C CH3 0.000 -6.392 -1.881 2.926
9DS H223 H H 0.000 -7.385 -1.818 3.287
9DS H222 H H 0.000 -6.073 -2.890 2.944
9DS H221 H H 0.000 -5.756 -1.298 3.539
9DS C23 C CH3 0.000 -7.282 -2.102 0.685
9DS H233 H H 0.000 -8.257 -2.034 1.093
9DS H232 H H 0.000 -7.274 -1.675 -0.284
9DS H231 H H 0.000 -6.994 -3.119 0.625
9DS C15 C CR66 0.000 -4.383 -0.271 0.615
9DS C14 C CR16 0.000 -5.005 0.984 0.693
9DS H14 H H 0.000 -6.011 1.069 1.084
9DS C13 C CR16 0.000 -4.337 2.094 0.274
9DS H13 H H 0.000 -4.820 3.062 0.333
9DS C12 C CR16 0.000 -3.041 2.003 -0.230
9DS H12 H H 0.000 -2.531 2.902 -0.554
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
9DS O10 n/a S8 START
9DS S8 O10 C11 .
9DS O9 S8 . .
9DS N S8 CA .
9DS C6 N H61C .
9DS H63C C6 . .
9DS H62C C6 . .
9DS H61C C6 . .
9DS CA N C .
9DS HA CA . .
9DS HA2 CA . .
9DS C CA O .
9DS OXT C . .
9DS O C . .
9DS C11 S8 C16 .
9DS C16 C11 C17 .
9DS C17 C16 C18 .
9DS H17 C17 . .
9DS C18 C17 C19 .
9DS H18 C18 . .
9DS C19 C18 C20 .
9DS H19 C19 . .
9DS C20 C19 C15 .
9DS N21 C20 C23 .
9DS C22 N21 H221 .
9DS H223 C22 . .
9DS H222 C22 . .
9DS H221 C22 . .
9DS C23 N21 H231 .
9DS H233 C23 . .
9DS H232 C23 . .
9DS H231 C23 . .
9DS C15 C20 C14 .
9DS C14 C15 C13 .
9DS H14 C14 . .
9DS C13 C14 C12 .
9DS H13 C13 . .
9DS C12 C13 H12 .
9DS H12 C12 . END
9DS C11 C12 . ADD
9DS C15 C16 . 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
9DS OXT C deloc 1.250 0.020
9DS O C deloc 1.250 0.020
9DS C CA single 1.510 0.020
9DS C6 N single 1.455 0.020
9DS N S8 single 1.520 0.020
9DS CA N single 1.455 0.020
9DS O9 S8 double 1.436 0.020
9DS S8 O10 double 1.436 0.020
9DS C11 S8 single 1.595 0.020
9DS C11 C12 single 1.390 0.020
9DS C16 C11 double 1.490 0.020
9DS C12 C13 double 1.390 0.020
9DS C13 C14 single 1.390 0.020
9DS C14 C15 double 1.390 0.020
9DS C15 C16 single 1.490 0.020
9DS C15 C20 single 1.490 0.020
9DS C17 C16 single 1.390 0.020
9DS C18 C17 double 1.390 0.020
9DS C19 C18 single 1.390 0.020
9DS C20 C19 double 1.390 0.020
9DS N21 C20 single 1.405 0.020
9DS C22 N21 single 1.469 0.020
9DS C23 N21 single 1.469 0.020
9DS HA CA single 1.092 0.020
9DS HA2 CA single 1.092 0.020
9DS H61C C6 single 1.059 0.020
9DS H62C C6 single 1.059 0.020
9DS H63C C6 single 1.059 0.020
9DS H12 C12 single 1.083 0.020
9DS H13 C13 single 1.083 0.020
9DS H14 C14 single 1.083 0.020
9DS H17 C17 single 1.083 0.020
9DS H18 C18 single 1.083 0.020
9DS H19 C19 single 1.083 0.020
9DS H221 C22 single 1.059 0.020
9DS H222 C22 single 1.059 0.020
9DS H223 C22 single 1.059 0.020
9DS H231 C23 single 1.059 0.020
9DS H232 C23 single 1.059 0.020
9DS H233 C23 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
9DS O10 S8 O9 109.500 3.000
9DS O10 S8 N 109.500 3.000
9DS O10 S8 C11 109.500 3.000
9DS O9 S8 N 109.500 3.000
9DS O9 S8 C11 109.500 3.000
9DS N S8 C11 109.500 3.000
9DS S8 N C6 120.000 3.000
9DS S8 N CA 120.000 3.000
9DS C6 N CA 120.000 3.000
9DS N C6 H63C 109.470 3.000
9DS N C6 H62C 109.470 3.000
9DS N C6 H61C 109.470 3.000
9DS H63C C6 H62C 109.470 3.000
9DS H63C C6 H61C 109.470 3.000
9DS H62C C6 H61C 109.470 3.000
9DS N CA HA 109.470 3.000
9DS N CA HA2 109.470 3.000
9DS N CA C 109.500 3.000
9DS HA CA HA2 107.900 3.000
9DS HA CA C 109.470 3.000
9DS HA2 CA C 109.470 3.000
9DS CA C OXT 118.500 3.000
9DS CA C O 118.500 3.000
9DS OXT C O 123.000 3.000
9DS S8 C11 C16 120.000 3.000
9DS S8 C11 C12 120.000 3.000
9DS C16 C11 C12 120.000 3.000
9DS C11 C16 C17 120.000 3.000
9DS C11 C16 C15 120.000 3.000
9DS C17 C16 C15 120.000 3.000
9DS C16 C17 H17 120.000 3.000
9DS C16 C17 C18 120.000 3.000
9DS H17 C17 C18 120.000 3.000
9DS C17 C18 H18 120.000 3.000
9DS C17 C18 C19 120.000 3.000
9DS H18 C18 C19 120.000 3.000
9DS C18 C19 H19 120.000 3.000
9DS C18 C19 C20 120.000 3.000
9DS H19 C19 C20 120.000 3.000
9DS C19 C20 N21 120.000 3.000
9DS C19 C20 C15 120.000 3.000
9DS N21 C20 C15 120.000 3.000
9DS C20 N21 C22 109.500 3.000
9DS C20 N21 C23 109.500 3.000
9DS C22 N21 C23 109.470 3.000
9DS N21 C22 H223 109.470 3.000
9DS N21 C22 H222 109.470 3.000
9DS N21 C22 H221 109.470 3.000
9DS H223 C22 H222 109.470 3.000
9DS H223 C22 H221 109.470 3.000
9DS H222 C22 H221 109.470 3.000
9DS N21 C23 H233 109.470 3.000
9DS N21 C23 H232 109.470 3.000
9DS N21 C23 H231 109.470 3.000
9DS H233 C23 H232 109.470 3.000
9DS H233 C23 H231 109.470 3.000
9DS H232 C23 H231 109.470 3.000
9DS C20 C15 C14 120.000 3.000
9DS C20 C15 C16 120.000 3.000
9DS C14 C15 C16 120.000 3.000
9DS C15 C14 H14 120.000 3.000
9DS C15 C14 C13 120.000 3.000
9DS H14 C14 C13 120.000 3.000
9DS C14 C13 H13 120.000 3.000
9DS C14 C13 C12 120.000 3.000
9DS H13 C13 C12 120.000 3.000
9DS C13 C12 H12 120.000 3.000
9DS C13 C12 C11 120.000 3.000
9DS H12 C12 C11 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
9DS var_1 O10 S8 N CA 158.448 20.000 1
9DS var_2 S8 N C6 H61C 84.554 20.000 1
9DS var_3 S8 N CA C -95.014 20.000 1
9DS var_4 N CA C O -0.272 20.000 3
9DS var_5 O10 S8 C11 C16 -52.458 20.000 1
9DS CONST_1 S8 C11 C12 C13 180.000 0.000 0
9DS CONST_2 S8 C11 C16 C17 0.000 0.000 0
9DS CONST_3 C11 C16 C17 C18 180.000 0.000 0
9DS CONST_4 C16 C17 C18 C19 0.000 0.000 0
9DS CONST_5 C17 C18 C19 C20 0.000 0.000 0
9DS CONST_6 C18 C19 C20 C15 0.000 0.000 0
9DS var_6 C19 C20 N21 C23 -63.217 20.000 1
9DS var_7 C20 N21 C22 H221 60.028 20.000 1
9DS var_8 C20 N21 C23 H231 60.018 20.000 1
9DS CONST_7 C19 C20 C15 C14 180.000 0.000 0
9DS CONST_8 C20 C15 C16 C11 180.000 0.000 0
9DS CONST_9 C20 C15 C14 C13 180.000 0.000 0
9DS CONST_10 C15 C14 C13 C12 0.000 0.000 0
9DS CONST_11 C14 C13 C12 C11 0.000 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
9DS chir_01 S8 N O9 O10 negativ
9DS chir_02 N21 C20 C23 C22 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
9DS plan-1 N 0.020
9DS plan-1 CA 0.020
9DS plan-1 C6 0.020
9DS plan-1 S8 0.020
9DS plan-2 C 0.020
9DS plan-2 CA 0.020
9DS plan-2 O 0.020
9DS plan-2 OXT 0.020
9DS plan-3 C11 0.020
9DS plan-3 S8 0.020
9DS plan-3 C12 0.020
9DS plan-3 C16 0.020
9DS plan-3 C13 0.020
9DS plan-3 C14 0.020
9DS plan-3 H12 0.020
9DS plan-3 H13 0.020
9DS plan-3 C15 0.020
9DS plan-3 H14 0.020
9DS plan-3 C20 0.020
9DS plan-3 C17 0.020
9DS plan-3 C18 0.020
9DS plan-3 C19 0.020
9DS plan-3 H17 0.020
9DS plan-3 H18 0.020
9DS plan-3 H19 0.020
9DS plan-3 N21 0.020
# ------------------------------------------------------
|
