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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
283 283 '(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]' non-polymer 37 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_283
#
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
283 O2 O OS 0.000 0.000 0.000 0.000
283 S S ST 0.000 -1.123 0.749 -0.445
283 O1 O OS 0.000 -1.012 2.006 -1.095
283 N N N 0.000 -1.965 -0.238 -1.475
283 C11 C CH2 0.000 -1.916 -1.712 -1.485
283 H111 H H 0.000 -2.622 -2.144 -0.772
283 H112 H H 0.000 -0.912 -2.084 -1.272
283 C12 C CH1 0.000 -2.322 -2.113 -2.925
283 H12 H H 0.000 -1.470 -2.025 -3.613
283 S1 S SH1 0.000 -3.018 -3.787 -2.962
283 HS1 H H 0.000 -3.359 -4.106 -4.210
283 C13 C CH2 0.000 -3.408 -1.052 -3.248
283 H131 H H 0.000 -4.388 -1.319 -2.846
283 H132 H H 0.000 -3.496 -0.855 -4.318
283 C10 C CH2 0.000 -2.882 0.210 -2.532
283 H102 H H 0.000 -3.708 0.769 -2.086
283 H101 H H 0.000 -2.346 0.852 -3.233
283 C9 C CR6 0.000 -2.138 1.010 0.972
283 C1 C CR16 0.000 -2.051 0.151 2.051
283 H1 H H 0.000 -1.360 -0.682 2.025
283 C2 C CR16 0.000 -3.021 2.074 1.002
283 H2 H H 0.000 -3.087 2.746 0.155
283 C3 C CR16 0.000 -3.817 2.282 2.110
283 H3 H H 0.000 -4.508 3.115 2.133
283 C4 C CR6 0.000 -3.731 1.421 3.196
283 C C CR16 0.000 -2.845 0.354 3.163
283 H H H 0.000 -2.776 -0.319 4.009
283 O O O2 0.000 -4.513 1.623 4.288
283 C5 C CH2 0.000 -5.403 2.741 4.252
283 H51 H H 0.000 -6.092 2.631 3.412
283 H52 H H 0.000 -4.826 3.661 4.129
283 C8 C CSP 0.000 -6.165 2.803 5.510
283 C7 C CSP 0.000 -6.774 2.852 6.512
283 C6 C CH3 0.000 -7.538 2.914 7.769
283 H63 H H 0.000 -8.148 3.780 7.769
283 H62 H H 0.000 -8.149 2.053 7.853
283 H61 H H 0.000 -6.869 2.954 8.588
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
283 O2 n/a S START
283 S O2 C9 .
283 O1 S . .
283 N S C11 .
283 C11 N C12 .
283 H111 C11 . .
283 H112 C11 . .
283 C12 C11 C13 .
283 H12 C12 . .
283 S1 C12 HS1 .
283 HS1 S1 . .
283 C13 C12 C10 .
283 H131 C13 . .
283 H132 C13 . .
283 C10 C13 H101 .
283 H102 C10 . .
283 H101 C10 . .
283 C9 S C2 .
283 C1 C9 H1 .
283 H1 C1 . .
283 C2 C9 C3 .
283 H2 C2 . .
283 C3 C2 C4 .
283 H3 C3 . .
283 C4 C3 O .
283 C C4 H .
283 H C . .
283 O C4 C5 .
283 C5 O C8 .
283 H51 C5 . .
283 H52 C5 . .
283 C8 C5 C7 .
283 C7 C8 C6 .
283 C6 C7 H61 .
283 H63 C6 . .
283 H62 C6 . .
283 H61 C6 . END
283 C C1 . ADD
283 C10 N . 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
283 C C1 single 1.390 0.020
283 C C4 double 1.390 0.020
283 H C single 1.083 0.020
283 C1 C9 double 1.390 0.020
283 H1 C1 single 1.083 0.020
283 C2 C9 single 1.390 0.020
283 C3 C2 double 1.390 0.020
283 H2 C2 single 1.083 0.020
283 C4 C3 single 1.390 0.020
283 H3 C3 single 1.083 0.020
283 O C4 single 1.370 0.020
283 C5 O single 1.426 0.020
283 C8 C5 single 1.470 0.020
283 H51 C5 single 1.092 0.020
283 H52 C5 single 1.092 0.020
283 C6 C7 single 1.470 0.020
283 H61 C6 single 1.059 0.020
283 H62 C6 single 1.059 0.020
283 H63 C6 single 1.059 0.020
283 C7 C8 triple 1.180 0.020
283 C9 S single 1.595 0.020
283 O1 S double 1.436 0.020
283 S O2 double 1.436 0.020
283 N S single 1.520 0.020
283 C10 N single 1.455 0.020
283 C10 C13 single 1.524 0.020
283 H101 C10 single 1.092 0.020
283 H102 C10 single 1.092 0.020
283 C11 N single 1.455 0.020
283 C12 C11 single 1.524 0.020
283 H111 C11 single 1.092 0.020
283 H112 C11 single 1.092 0.020
283 C13 C12 single 1.524 0.020
283 S1 C12 single 1.790 0.020
283 H12 C12 single 1.099 0.020
283 HS1 S1 single 1.330 0.020
283 H131 C13 single 1.092 0.020
283 H132 C13 single 1.092 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
283 O2 S O1 109.500 3.000
283 O2 S N 109.500 3.000
283 O2 S C9 109.500 3.000
283 O1 S N 109.500 3.000
283 O1 S C9 109.500 3.000
283 N S C9 109.500 3.000
283 S N C11 120.000 3.000
283 S N C10 120.000 3.000
283 C11 N C10 120.000 3.000
283 N C11 H111 109.470 3.000
283 N C11 H112 109.470 3.000
283 N C11 C12 105.000 3.000
283 H111 C11 H112 107.900 3.000
283 H111 C11 C12 109.470 3.000
283 H112 C11 C12 109.470 3.000
283 C11 C12 H12 108.340 3.000
283 C11 C12 S1 109.500 3.000
283 C11 C12 C13 109.470 3.000
283 H12 C12 S1 109.500 3.000
283 H12 C12 C13 108.340 3.000
283 S1 C12 C13 109.500 3.000
283 C12 S1 HS1 109.500 3.000
283 C12 C13 H131 109.470 3.000
283 C12 C13 H132 109.470 3.000
283 C12 C13 C10 111.000 3.000
283 H131 C13 H132 107.900 3.000
283 H131 C13 C10 109.470 3.000
283 H132 C13 C10 109.470 3.000
283 C13 C10 H102 109.470 3.000
283 C13 C10 H101 109.470 3.000
283 C13 C10 N 105.000 3.000
283 H102 C10 H101 107.900 3.000
283 H102 C10 N 109.470 3.000
283 H101 C10 N 109.470 3.000
283 S C9 C1 120.000 3.000
283 S C9 C2 120.000 3.000
283 C1 C9 C2 120.000 3.000
283 C9 C1 H1 120.000 3.000
283 C9 C1 C 120.000 3.000
283 H1 C1 C 120.000 3.000
283 C9 C2 H2 120.000 3.000
283 C9 C2 C3 120.000 3.000
283 H2 C2 C3 120.000 3.000
283 C2 C3 H3 120.000 3.000
283 C2 C3 C4 120.000 3.000
283 H3 C3 C4 120.000 3.000
283 C3 C4 C 120.000 3.000
283 C3 C4 O 120.000 3.000
283 C C4 O 120.000 3.000
283 C4 C H 120.000 3.000
283 C4 C C1 120.000 3.000
283 H C C1 120.000 3.000
283 C4 O C5 120.000 3.000
283 O C5 H51 109.470 3.000
283 O C5 H52 109.470 3.000
283 O C5 C8 109.500 3.000
283 H51 C5 H52 107.900 3.000
283 H51 C5 C8 109.500 3.000
283 H52 C5 C8 109.500 3.000
283 C5 C8 C7 180.000 3.000
283 C8 C7 C6 180.000 3.000
283 C7 C6 H63 109.470 3.000
283 C7 C6 H62 109.470 3.000
283 C7 C6 H61 109.470 3.000
283 H63 C6 H62 109.470 3.000
283 H63 C6 H61 109.470 3.000
283 H62 C6 H61 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
283 var_1 O2 S N C11 23.456 20.000 1
283 var_2 S N C11 C12 -150.000 20.000 1
283 var_3 N C11 C12 C13 -30.000 20.000 3
283 var_4 C11 C12 S1 HS1 179.973 20.000 1
283 var_5 C11 C12 C13 C10 30.000 20.000 3
283 var_6 C12 C13 C10 N -30.000 20.000 3
283 var_7 C13 C10 N S 180.000 20.000 1
283 var_8 O2 S C9 C2 156.477 20.000 1
283 CONST_1 S C9 C1 C 180.000 0.000 0
283 CONST_2 S C9 C2 C3 180.000 0.000 0
283 CONST_3 C9 C2 C3 C4 0.000 0.000 0
283 CONST_4 C2 C3 C4 O 180.000 0.000 0
283 CONST_5 C3 C4 C C1 0.000 0.000 0
283 CONST_6 C4 C C1 C9 0.000 0.000 0
283 var_9 C3 C4 O C5 0.015 20.000 1
283 var_10 C4 O C5 C8 179.966 20.000 1
283 var_11 O C5 C8 C7 -160.883 20.000 1
283 var_12 C5 C8 C7 C6 64.091 20.000 1
283 var_13 C8 C7 C6 H61 179.970 20.000 1
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
283 chir_01 S C9 O1 O2 negativ
283 chir_02 C12 C11 S1 C13 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
283 plan-1 C 0.020
283 plan-1 C1 0.020
283 plan-1 C4 0.020
283 plan-1 H 0.020
283 plan-1 C2 0.020
283 plan-1 C3 0.020
283 plan-1 C9 0.020
283 plan-1 H1 0.020
283 plan-1 H2 0.020
283 plan-1 H3 0.020
283 plan-1 O 0.020
283 plan-1 S 0.020
283 plan-2 N 0.020
283 plan-2 S 0.020
283 plan-2 C10 0.020
283 plan-2 C11 0.020
# ------------------------------------------------------
|
