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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
2BL 2BL '(3R)-3-ethyl-N-[(4-methylphenyl)sulf' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BL
#
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
2BL O6 O OC -0.500 0.000 0.000 0.000
2BL C1 C C 0.000 -1.234 -0.158 0.129
2BL O5 O OC -0.500 -1.714 -0.453 1.247
2BL C2 C CH1 0.000 -2.142 -0.001 -1.063
2BL HA H H 0.000 -1.858 -0.725 -1.839
2BL C5 C CH2 0.000 -2.014 1.419 -1.619
2BL HD1 H H 0.000 -2.183 2.141 -0.817
2BL HD2 H H 0.000 -2.756 1.571 -2.405
2BL C6 C CH3 0.000 -0.610 1.614 -2.195
2BL HE3 H H 0.000 0.112 1.468 -1.433
2BL HE2 H H 0.000 -0.444 0.915 -2.974
2BL HE1 H H 0.000 -0.516 2.597 -2.582
2BL C3 C CH1 0.000 -3.591 -0.252 -0.637
2BL HB H H 0.000 -4.257 -0.097 -1.497
2BL C4 C C 0.000 -3.731 -1.668 -0.142
2BL O2 O OC -0.500 -3.759 -2.616 -0.958
2BL O1 O OC -0.500 -3.819 -1.896 1.085
2BL N1 N NH1 0.000 -3.954 0.679 0.435
2BL H16 H H 0.000 -3.264 0.953 1.120
2BL S1 S ST 0.000 -5.493 1.281 0.523
2BL O3 O OS 0.000 -5.819 1.742 -0.780
2BL O4 O OS 0.000 -5.533 2.113 1.674
2BL C7 C CR6 0.000 -6.565 -0.078 0.854
2BL C9 C CR16 0.000 -7.128 -0.784 -0.192
2BL HG2 H H 0.000 -6.907 -0.505 -1.215
2BL C11 C CR16 0.000 -7.975 -1.847 0.068
2BL HH2 H H 0.000 -8.415 -2.401 -0.752
2BL C12 C CR6 0.000 -8.258 -2.201 1.373
2BL C13 C CH3 0.000 -9.180 -3.359 1.656
2BL HJ3 H H 0.000 -9.107 -4.069 0.874
2BL HJ2 H H 0.000 -8.905 -3.814 2.572
2BL HJ1 H H 0.000 -10.177 -3.009 1.723
2BL C10 C CR16 0.000 -7.695 -1.495 2.419
2BL HH1 H H 0.000 -7.917 -1.774 3.442
2BL C8 C CR16 0.000 -6.850 -0.432 2.160
2BL HG1 H H 0.000 -6.410 0.122 2.979
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
2BL O6 n/a C1 START
2BL C1 O6 C2 .
2BL O5 C1 . .
2BL C2 C1 C3 .
2BL HA C2 . .
2BL C5 C2 C6 .
2BL HD1 C5 . .
2BL HD2 C5 . .
2BL C6 C5 HE1 .
2BL HE3 C6 . .
2BL HE2 C6 . .
2BL HE1 C6 . .
2BL C3 C2 N1 .
2BL HB C3 . .
2BL C4 C3 O1 .
2BL O2 C4 . .
2BL O1 C4 . .
2BL N1 C3 S1 .
2BL H16 N1 . .
2BL S1 N1 C7 .
2BL O3 S1 . .
2BL O4 S1 . .
2BL C7 S1 C9 .
2BL C9 C7 C11 .
2BL HG2 C9 . .
2BL C11 C9 C12 .
2BL HH2 C11 . .
2BL C12 C11 C10 .
2BL C13 C12 HJ1 .
2BL HJ3 C13 . .
2BL HJ2 C13 . .
2BL HJ1 C13 . .
2BL C10 C12 C8 .
2BL HH1 C10 . .
2BL C8 C10 HG1 .
2BL HG1 C8 . END
2BL C7 C8 . 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
2BL C2 C1 single 1.500 0.020
2BL C3 C2 single 1.524 0.020
2BL C5 C2 single 1.524 0.020
2BL HA C2 single 1.099 0.020
2BL C4 C3 single 1.500 0.020
2BL N1 C3 single 1.450 0.020
2BL HB C3 single 1.099 0.020
2BL O1 C4 deloc 1.250 0.020
2BL O2 C4 deloc 1.250 0.020
2BL C6 C5 single 1.513 0.020
2BL HD1 C5 single 1.092 0.020
2BL HD2 C5 single 1.092 0.020
2BL HE1 C6 single 1.059 0.020
2BL HE2 C6 single 1.059 0.020
2BL HE3 C6 single 1.059 0.020
2BL C7 C8 double 1.390 0.020
2BL C9 C7 single 1.390 0.020
2BL C7 S1 single 1.595 0.020
2BL C8 C10 single 1.390 0.020
2BL HG1 C8 single 1.083 0.020
2BL C11 C9 double 1.390 0.020
2BL HG2 C9 single 1.083 0.020
2BL C10 C12 double 1.390 0.020
2BL HH1 C10 single 1.083 0.020
2BL C12 C11 single 1.390 0.020
2BL HH2 C11 single 1.083 0.020
2BL C13 C12 single 1.506 0.020
2BL HJ1 C13 single 1.059 0.020
2BL HJ2 C13 single 1.059 0.020
2BL HJ3 C13 single 1.059 0.020
2BL O3 S1 double 1.436 0.020
2BL O4 S1 double 1.436 0.020
2BL S1 N1 single 1.600 0.020
2BL O5 C1 deloc 1.250 0.020
2BL C1 O6 deloc 1.250 0.020
2BL H16 N1 single 1.010 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
2BL O6 C1 O5 123.000 3.000
2BL O6 C1 C2 118.500 3.000
2BL O5 C1 C2 118.500 3.000
2BL C1 C2 HA 108.810 3.000
2BL C1 C2 C5 109.470 3.000
2BL C1 C2 C3 109.470 3.000
2BL HA C2 C5 108.340 3.000
2BL HA C2 C3 108.340 3.000
2BL C5 C2 C3 111.000 3.000
2BL C2 C5 HD1 109.470 3.000
2BL C2 C5 HD2 109.470 3.000
2BL C2 C5 C6 111.000 3.000
2BL HD1 C5 HD2 107.900 3.000
2BL HD1 C5 C6 109.470 3.000
2BL HD2 C5 C6 109.470 3.000
2BL C5 C6 HE3 109.470 3.000
2BL C5 C6 HE2 109.470 3.000
2BL C5 C6 HE1 109.470 3.000
2BL HE3 C6 HE2 109.470 3.000
2BL HE3 C6 HE1 109.470 3.000
2BL HE2 C6 HE1 109.470 3.000
2BL C2 C3 HB 108.340 3.000
2BL C2 C3 C4 109.470 3.000
2BL C2 C3 N1 110.000 3.000
2BL HB C3 C4 108.810 3.000
2BL HB C3 N1 108.550 3.000
2BL C4 C3 N1 111.600 3.000
2BL C3 C4 O2 118.500 3.000
2BL C3 C4 O1 118.500 3.000
2BL O2 C4 O1 123.000 3.000
2BL C3 N1 H16 118.500 3.000
2BL C3 N1 S1 120.000 3.000
2BL H16 N1 S1 120.000 3.000
2BL N1 S1 O3 109.500 3.000
2BL N1 S1 O4 109.500 3.000
2BL N1 S1 C7 109.500 3.000
2BL O3 S1 O4 109.500 3.000
2BL O3 S1 C7 109.500 3.000
2BL O4 S1 C7 109.500 3.000
2BL S1 C7 C9 120.000 3.000
2BL S1 C7 C8 120.000 3.000
2BL C9 C7 C8 120.000 3.000
2BL C7 C9 HG2 120.000 3.000
2BL C7 C9 C11 120.000 3.000
2BL HG2 C9 C11 120.000 3.000
2BL C9 C11 HH2 120.000 3.000
2BL C9 C11 C12 120.000 3.000
2BL HH2 C11 C12 120.000 3.000
2BL C11 C12 C13 120.000 3.000
2BL C11 C12 C10 120.000 3.000
2BL C13 C12 C10 120.000 3.000
2BL C12 C13 HJ3 109.470 3.000
2BL C12 C13 HJ2 109.470 3.000
2BL C12 C13 HJ1 109.470 3.000
2BL HJ3 C13 HJ2 109.470 3.000
2BL HJ3 C13 HJ1 109.470 3.000
2BL HJ2 C13 HJ1 109.470 3.000
2BL C12 C10 HH1 120.000 3.000
2BL C12 C10 C8 120.000 3.000
2BL HH1 C10 C8 120.000 3.000
2BL C10 C8 HG1 120.000 3.000
2BL C10 C8 C7 120.000 3.000
2BL HG1 C8 C7 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
2BL var_1 O6 C1 C2 C3 179.729 20.000 3
2BL var_2 C1 C2 C5 C6 66.649 20.000 3
2BL var_3 C2 C5 C6 HE1 179.993 20.000 3
2BL var_4 C1 C2 C3 N1 57.742 20.000 3
2BL var_5 C2 C3 C4 O1 104.374 20.000 3
2BL var_6 C2 C3 N1 S1 144.976 20.000 3
2BL var_7 C3 N1 S1 C7 64.999 20.000 1
2BL var_8 N1 S1 C7 C9 -90.315 20.000 1
2BL CONST_1 S1 C7 C8 C10 180.000 0.000 0
2BL CONST_2 S1 C7 C9 C11 180.000 0.000 0
2BL CONST_3 C7 C9 C11 C12 0.000 0.000 0
2BL CONST_4 C9 C11 C12 C10 0.000 0.000 0
2BL var_9 C11 C12 C13 HJ1 -90.046 20.000 1
2BL CONST_5 C11 C12 C10 C8 0.000 0.000 0
2BL CONST_6 C12 C10 C8 C7 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
2BL chir_01 C2 C1 C3 C5 negativ
2BL chir_02 C3 C2 C4 N1 negativ
2BL chir_03 S1 C7 O3 O4 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
2BL plan-1 C1 0.020
2BL plan-1 C2 0.020
2BL plan-1 O5 0.020
2BL plan-1 O6 0.020
2BL plan-2 C4 0.020
2BL plan-2 C3 0.020
2BL plan-2 O1 0.020
2BL plan-2 O2 0.020
2BL plan-3 C7 0.020
2BL plan-3 C8 0.020
2BL plan-3 C9 0.020
2BL plan-3 S1 0.020
2BL plan-3 C10 0.020
2BL plan-3 C11 0.020
2BL plan-3 C12 0.020
2BL plan-3 HG1 0.020
2BL plan-3 HG2 0.020
2BL plan-3 HH1 0.020
2BL plan-3 HH2 0.020
2BL plan-3 C13 0.020
2BL plan-4 N1 0.020
2BL plan-4 C3 0.020
2BL plan-4 S1 0.020
2BL plan-4 H16 0.020
# ------------------------------------------------------
|
