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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
AG5 AG5 'N-(2-phenylethyl)-2-(phenylsulfanyl)' non-polymer 47 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AG5
#
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
AG5 O12 O OS 0.000 0.000 0.000 0.000
AG5 S8 S ST 0.000 -0.639 0.891 0.902
AG5 O11 O OS 0.000 -0.365 0.915 2.297
AG5 N9 N NH2 0.000 -0.338 2.420 0.341
AG5 HN9A H H 0.000 0.608 2.800 0.340
AG5 HN9 H H 0.000 -1.093 3.006 -0.012
AG5 C2 C CR6 0.000 -2.370 0.607 0.740
AG5 C7 C CR16 0.000 -2.880 0.058 -0.422
AG5 H7 H H 0.000 -2.227 -0.204 -1.245
AG5 C3 C CR16 0.000 -3.230 0.933 1.775
AG5 H3 H H 0.000 -2.828 1.360 2.685
AG5 N4 N NRD6 0.000 -4.528 0.733 1.673
AG5 C5 C CR6 0.000 -5.070 0.209 0.583
AG5 S10 S S2 0.000 -6.813 -0.036 0.501
AG5 C13 C CR6 0.000 -7.265 0.427 2.140
AG5 C23 C CR16 0.000 -7.208 -0.506 3.168
AG5 H23 H H 0.000 -6.890 -1.521 2.962
AG5 C22 C CR16 0.000 -7.557 -0.138 4.452
AG5 H22 H H 0.000 -7.506 -0.863 5.256
AG5 C21 C CR16 0.000 -7.974 1.154 4.714
AG5 H21 H H 0.000 -8.251 1.439 5.721
AG5 C20 C CR16 0.000 -8.037 2.085 3.692
AG5 H20 H H 0.000 -8.365 3.096 3.900
AG5 C19 C CR16 0.000 -7.683 1.725 2.407
AG5 H19 H H 0.000 -7.731 2.454 1.607
AG5 C6 C CR6 0.000 -4.261 -0.151 -0.509
AG5 C1 C C 0.000 -4.858 -0.734 -1.724
AG5 O14 O O 0.000 -6.059 -0.912 -1.787
AG5 N15 N NH1 0.000 -4.071 -1.066 -2.769
AG5 HN15 H H 0.000 -3.073 -0.919 -2.716
AG5 C16 C CH2 0.000 -4.664 -1.639 -3.979
AG5 H16 H H 0.000 -5.383 -0.934 -4.401
AG5 H16A H H 0.000 -5.176 -2.571 -3.727
AG5 C17 C CH2 0.000 -3.563 -1.922 -5.003
AG5 H17 H H 0.000 -2.844 -2.626 -4.578
AG5 H17A H H 0.000 -3.052 -0.989 -5.253
AG5 C18 C CR6 0.000 -4.172 -2.512 -6.248
AG5 C28 C CR16 0.000 -4.309 -3.881 -6.368
AG5 H28 H H 0.000 -3.975 -4.531 -5.569
AG5 C27 C CR16 0.000 -4.873 -4.423 -7.508
AG5 H27 H H 0.000 -4.985 -5.496 -7.600
AG5 C26 C CR16 0.000 -5.292 -3.593 -8.533
AG5 H26 H H 0.000 -5.732 -4.017 -9.427
AG5 C25 C CR16 0.000 -5.151 -2.223 -8.414
AG5 H25 H H 0.000 -5.478 -1.573 -9.216
AG5 C24 C CR16 0.000 -4.591 -1.683 -7.271
AG5 H24 H H 0.000 -4.481 -0.610 -7.178
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
AG5 O12 n/a S8 START
AG5 S8 O12 C2 .
AG5 O11 S8 . .
AG5 N9 S8 HN9 .
AG5 HN9A N9 . .
AG5 HN9 N9 . .
AG5 C2 S8 C3 .
AG5 C7 C2 H7 .
AG5 H7 C7 . .
AG5 C3 C2 N4 .
AG5 H3 C3 . .
AG5 N4 C3 C5 .
AG5 C5 N4 C6 .
AG5 S10 C5 C13 .
AG5 C13 S10 C23 .
AG5 C23 C13 C22 .
AG5 H23 C23 . .
AG5 C22 C23 C21 .
AG5 H22 C22 . .
AG5 C21 C22 C20 .
AG5 H21 C21 . .
AG5 C20 C21 C19 .
AG5 H20 C20 . .
AG5 C19 C20 H19 .
AG5 H19 C19 . .
AG5 C6 C5 C1 .
AG5 C1 C6 N15 .
AG5 O14 C1 . .
AG5 N15 C1 C16 .
AG5 HN15 N15 . .
AG5 C16 N15 C17 .
AG5 H16 C16 . .
AG5 H16A C16 . .
AG5 C17 C16 C18 .
AG5 H17 C17 . .
AG5 H17A C17 . .
AG5 C18 C17 C28 .
AG5 C28 C18 C27 .
AG5 H28 C28 . .
AG5 C27 C28 C26 .
AG5 H27 C27 . .
AG5 C26 C27 C25 .
AG5 H26 C26 . .
AG5 C25 C26 C24 .
AG5 H25 C25 . .
AG5 C24 C25 H24 .
AG5 H24 C24 . END
AG5 C18 C24 . ADD
AG5 C6 C7 . ADD
AG5 C13 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
AG5 O14 C1 double 1.220 0.020
AG5 N15 C1 single 1.330 0.020
AG5 C1 C6 single 1.500 0.020
AG5 C16 N15 single 1.450 0.020
AG5 C17 C16 single 1.524 0.020
AG5 C18 C17 single 1.511 0.020
AG5 C18 C24 double 1.390 0.020
AG5 C28 C18 single 1.390 0.020
AG5 C24 C25 single 1.390 0.020
AG5 C25 C26 double 1.390 0.020
AG5 C26 C27 single 1.390 0.020
AG5 C27 C28 double 1.390 0.020
AG5 C6 C7 double 1.390 0.020
AG5 C6 C5 single 1.487 0.020
AG5 C7 C2 single 1.390 0.020
AG5 C5 N4 double 1.350 0.020
AG5 S10 C5 single 1.695 0.020
AG5 N4 C3 single 1.337 0.020
AG5 C3 C2 double 1.390 0.020
AG5 C2 S8 single 1.595 0.020
AG5 O11 S8 double 1.436 0.020
AG5 S8 O12 double 1.436 0.020
AG5 N9 S8 single 1.600 0.020
AG5 C13 S10 single 1.695 0.020
AG5 C13 C19 double 1.390 0.020
AG5 C23 C13 single 1.390 0.020
AG5 C19 C20 single 1.390 0.020
AG5 C20 C21 double 1.390 0.020
AG5 C21 C22 single 1.390 0.020
AG5 C22 C23 double 1.390 0.020
AG5 HN15 N15 single 1.010 0.020
AG5 H16 C16 single 1.092 0.020
AG5 H16A C16 single 1.092 0.020
AG5 H17 C17 single 1.092 0.020
AG5 H17A C17 single 1.092 0.020
AG5 H24 C24 single 1.083 0.020
AG5 H25 C25 single 1.083 0.020
AG5 H26 C26 single 1.083 0.020
AG5 H27 C27 single 1.083 0.020
AG5 H28 C28 single 1.083 0.020
AG5 H7 C7 single 1.083 0.020
AG5 H3 C3 single 1.083 0.020
AG5 HN9 N9 single 1.010 0.020
AG5 HN9A N9 single 1.010 0.020
AG5 H19 C19 single 1.083 0.020
AG5 H20 C20 single 1.083 0.020
AG5 H21 C21 single 1.083 0.020
AG5 H22 C22 single 1.083 0.020
AG5 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
AG5 O12 S8 O11 109.500 3.000
AG5 O12 S8 N9 109.500 3.000
AG5 O12 S8 C2 109.500 3.000
AG5 O11 S8 N9 109.500 3.000
AG5 O11 S8 C2 109.500 3.000
AG5 N9 S8 C2 109.500 3.000
AG5 S8 N9 HN9A 120.000 3.000
AG5 S8 N9 HN9 120.000 3.000
AG5 HN9A N9 HN9 120.000 3.000
AG5 S8 C2 C7 120.000 3.000
AG5 S8 C2 C3 120.000 3.000
AG5 C7 C2 C3 120.000 3.000
AG5 C2 C7 H7 120.000 3.000
AG5 C2 C7 C6 120.000 3.000
AG5 H7 C7 C6 120.000 3.000
AG5 C2 C3 H3 120.000 3.000
AG5 C2 C3 N4 120.000 3.000
AG5 H3 C3 N4 120.000 3.000
AG5 C3 N4 C5 120.000 3.000
AG5 N4 C5 S10 120.000 3.000
AG5 N4 C5 C6 120.000 3.000
AG5 S10 C5 C6 120.000 3.000
AG5 C5 S10 C13 99.996 3.000
AG5 S10 C13 C23 120.000 3.000
AG5 S10 C13 C19 120.000 3.000
AG5 C23 C13 C19 120.000 3.000
AG5 C13 C23 H23 120.000 3.000
AG5 C13 C23 C22 120.000 3.000
AG5 H23 C23 C22 120.000 3.000
AG5 C23 C22 H22 120.000 3.000
AG5 C23 C22 C21 120.000 3.000
AG5 H22 C22 C21 120.000 3.000
AG5 C22 C21 H21 120.000 3.000
AG5 C22 C21 C20 120.000 3.000
AG5 H21 C21 C20 120.000 3.000
AG5 C21 C20 H20 120.000 3.000
AG5 C21 C20 C19 120.000 3.000
AG5 H20 C20 C19 120.000 3.000
AG5 C20 C19 H19 120.000 3.000
AG5 C20 C19 C13 120.000 3.000
AG5 H19 C19 C13 120.000 3.000
AG5 C5 C6 C1 120.000 3.000
AG5 C5 C6 C7 120.000 3.000
AG5 C1 C6 C7 120.000 3.000
AG5 C6 C1 O14 120.500 3.000
AG5 C6 C1 N15 120.000 3.000
AG5 O14 C1 N15 123.000 3.000
AG5 C1 N15 HN15 120.000 3.000
AG5 C1 N15 C16 121.500 3.000
AG5 HN15 N15 C16 118.500 3.000
AG5 N15 C16 H16 109.470 3.000
AG5 N15 C16 H16A 109.470 3.000
AG5 N15 C16 C17 112.000 3.000
AG5 H16 C16 H16A 107.900 3.000
AG5 H16 C16 C17 109.470 3.000
AG5 H16A C16 C17 109.470 3.000
AG5 C16 C17 H17 109.470 3.000
AG5 C16 C17 H17A 109.470 3.000
AG5 C16 C17 C18 109.470 3.000
AG5 H17 C17 H17A 107.900 3.000
AG5 H17 C17 C18 109.470 3.000
AG5 H17A C17 C18 109.470 3.000
AG5 C17 C18 C28 120.000 3.000
AG5 C17 C18 C24 120.000 3.000
AG5 C28 C18 C24 120.000 3.000
AG5 C18 C28 H28 120.000 3.000
AG5 C18 C28 C27 120.000 3.000
AG5 H28 C28 C27 120.000 3.000
AG5 C28 C27 H27 120.000 3.000
AG5 C28 C27 C26 120.000 3.000
AG5 H27 C27 C26 120.000 3.000
AG5 C27 C26 H26 120.000 3.000
AG5 C27 C26 C25 120.000 3.000
AG5 H26 C26 C25 120.000 3.000
AG5 C26 C25 H25 120.000 3.000
AG5 C26 C25 C24 120.000 3.000
AG5 H25 C25 C24 120.000 3.000
AG5 C25 C24 H24 120.000 3.000
AG5 C25 C24 C18 120.000 3.000
AG5 H24 C24 C18 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
AG5 var_1 O12 S8 N9 HN9 113.587 20.000 1
AG5 var_2 O12 S8 C2 C3 156.461 20.000 1
AG5 CONST_1 S8 C2 C7 C6 180.000 0.000 0
AG5 CONST_2 S8 C2 C3 N4 180.000 0.000 0
AG5 CONST_3 C2 C3 N4 C5 0.000 0.000 0
AG5 CONST_4 C3 N4 C5 C6 0.000 0.000 0
AG5 var_3 N4 C5 S10 C13 -5.187 20.000 1
AG5 var_4 C5 S10 C13 C23 -85.376 20.000 1
AG5 CONST_5 S10 C13 C19 C20 180.000 0.000 0
AG5 CONST_6 S10 C13 C23 C22 180.000 0.000 0
AG5 CONST_7 C13 C23 C22 C21 0.000 0.000 0
AG5 CONST_8 C23 C22 C21 C20 0.000 0.000 0
AG5 CONST_9 C22 C21 C20 C19 0.000 0.000 0
AG5 CONST_10 C21 C20 C19 C13 0.000 0.000 0
AG5 CONST_11 N4 C5 C6 C1 180.000 0.000 0
AG5 CONST_12 C5 C6 C7 C2 0.000 0.000 0
AG5 var_5 C5 C6 C1 N15 179.496 20.000 1
AG5 CONST_13 C6 C1 N15 C16 180.000 0.000 0
AG5 var_6 C1 N15 C16 C17 179.933 20.000 3
AG5 var_7 N15 C16 C17 C18 179.983 20.000 3
AG5 var_8 C16 C17 C18 C28 -90.210 20.000 2
AG5 CONST_14 C17 C18 C24 C25 180.000 0.000 0
AG5 CONST_15 C17 C18 C28 C27 180.000 0.000 0
AG5 CONST_16 C18 C28 C27 C26 0.000 0.000 0
AG5 CONST_17 C28 C27 C26 C25 0.000 0.000 0
AG5 CONST_18 C27 C26 C25 C24 0.000 0.000 0
AG5 CONST_19 C26 C25 C24 C18 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
AG5 chir_01 S8 C2 O11 O12 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
AG5 plan-1 C1 0.020
AG5 plan-1 O14 0.020
AG5 plan-1 N15 0.020
AG5 plan-1 C6 0.020
AG5 plan-1 HN15 0.020
AG5 plan-2 N15 0.020
AG5 plan-2 C1 0.020
AG5 plan-2 C16 0.020
AG5 plan-2 HN15 0.020
AG5 plan-3 C18 0.020
AG5 plan-3 C17 0.020
AG5 plan-3 C24 0.020
AG5 plan-3 C28 0.020
AG5 plan-3 C25 0.020
AG5 plan-3 C26 0.020
AG5 plan-3 C27 0.020
AG5 plan-3 H24 0.020
AG5 plan-3 H25 0.020
AG5 plan-3 H26 0.020
AG5 plan-3 H27 0.020
AG5 plan-3 H28 0.020
AG5 plan-4 C6 0.020
AG5 plan-4 C1 0.020
AG5 plan-4 C7 0.020
AG5 plan-4 C5 0.020
AG5 plan-4 N4 0.020
AG5 plan-4 C3 0.020
AG5 plan-4 C2 0.020
AG5 plan-4 H7 0.020
AG5 plan-4 S10 0.020
AG5 plan-4 H3 0.020
AG5 plan-4 S8 0.020
AG5 plan-5 N9 0.020
AG5 plan-5 S8 0.020
AG5 plan-5 HN9 0.020
AG5 plan-5 HN9A 0.020
AG5 plan-6 C13 0.020
AG5 plan-6 S10 0.020
AG5 plan-6 C19 0.020
AG5 plan-6 C23 0.020
AG5 plan-6 C20 0.020
AG5 plan-6 C21 0.020
AG5 plan-6 C22 0.020
AG5 plan-6 H19 0.020
AG5 plan-6 H20 0.020
AG5 plan-6 H21 0.020
AG5 plan-6 H22 0.020
AG5 plan-6 H23 0.020
# ------------------------------------------------------
|
