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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
ALW ALW 'METHYL 5-(PROPYLSULFINYL)-1H-BENZIMI' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALW
#
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
ALW O2 O O 0.000 0.000 0.000 0.000
ALW S1 S S3 0.000 -0.756 -0.576 1.056
ALW C11 C CH2 0.000 -0.726 -2.383 0.907
ALW H111 H H 0.000 -0.894 -2.664 -0.135
ALW H112 H H 0.000 -1.513 -2.812 1.530
ALW CX5 C CH2 0.000 0.635 -2.910 1.367
ALW "H3'1" H H 0.000 0.802 -2.627 2.408
ALW "H3'2" H H 0.000 1.421 -2.479 0.743
ALW C C CH3 0.000 0.660 -4.434 1.240
ALW HC3 H H 0.000 -0.103 -4.855 1.844
ALW HC2 H H 0.000 0.498 -4.711 0.229
ALW HC1 H H 0.000 1.602 -4.804 1.558
ALW C3 C CR6 0.000 -2.387 -0.248 0.477
ALW C4 C CR16 0.000 -2.604 -0.016 -0.861
ALW H4 H H 0.000 -1.774 -0.030 -1.557
ALW C7A C CR56 0.000 -3.899 0.238 -1.321
ALW N N NRD5 0.000 -4.420 0.494 -2.549
ALW C2 C CR16 0.000 -3.444 -0.221 1.377
ALW HB H H 0.000 -3.260 -0.401 2.428
ALW C1 C CR16 0.000 -4.727 0.035 0.939
ALW H2 H H 0.000 -5.547 0.057 1.646
ALW C3A C CR56 0.000 -4.964 0.265 -0.406
ALW N1 N NR15 0.000 -6.099 0.543 -1.148
ALW H1 H H 0.000 -7.068 0.635 -0.781
ALW C7 C CR5 0.000 -5.712 0.673 -2.450
ALW N2 N NH1 0.000 -6.559 0.953 -3.507
ALW HA H H 0.000 -6.189 1.032 -4.444
ALW C5 C C 0.000 -7.878 1.120 -3.288
ALW O1 O O 0.000 -8.323 1.024 -2.163
ALW O O O2 0.000 -8.703 1.393 -4.317
ALW C6 C CH3 0.000 -10.124 1.572 -4.082
ALW H6C3 H H 0.000 -10.532 0.688 -3.660
ALW H6C2 H H 0.000 -10.278 2.380 -3.412
ALW H6C1 H H 0.000 -10.617 1.779 -4.998
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
ALW O2 n/a S1 START
ALW S1 O2 C3 .
ALW C11 S1 CX5 .
ALW H111 C11 . .
ALW H112 C11 . .
ALW CX5 C11 C .
ALW "H3'1" CX5 . .
ALW "H3'2" CX5 . .
ALW C CX5 HC1 .
ALW HC3 C . .
ALW HC2 C . .
ALW HC1 C . .
ALW C3 S1 C2 .
ALW C4 C3 C7A .
ALW H4 C4 . .
ALW C7A C4 N .
ALW N C7A . .
ALW C2 C3 C1 .
ALW HB C2 . .
ALW C1 C2 C3A .
ALW H2 C1 . .
ALW C3A C1 N1 .
ALW N1 C3A C7 .
ALW H1 N1 . .
ALW C7 N1 N2 .
ALW N2 C7 C5 .
ALW HA N2 . .
ALW C5 N2 O .
ALW O1 C5 . .
ALW O C5 C6 .
ALW C6 O H6C1 .
ALW H6C3 C6 . .
ALW H6C2 C6 . .
ALW H6C1 C6 . END
ALW N C7 . ADD
ALW C3A C7A . 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
ALW C11 S1 single 1.707 0.020
ALW C3 S1 single 1.640 0.020
ALW S1 O2 double 1.480 0.020
ALW CX5 C11 single 1.524 0.020
ALW H111 C11 single 1.092 0.020
ALW H112 C11 single 1.092 0.020
ALW C CX5 single 1.513 0.020
ALW "H3'1" CX5 single 1.092 0.020
ALW "H3'2" CX5 single 1.092 0.020
ALW HC1 C single 1.059 0.020
ALW HC2 C single 1.059 0.020
ALW HC3 C single 1.059 0.020
ALW N C7 double 1.350 0.020
ALW N C7A single 1.350 0.020
ALW C7 N1 single 1.340 0.020
ALW N2 C7 single 1.350 0.020
ALW N1 C3A single 1.340 0.020
ALW H1 N1 single 1.040 0.020
ALW C3A C7A double 1.490 0.020
ALW C3A C1 single 1.390 0.020
ALW C7A C4 single 1.390 0.020
ALW C1 C2 double 1.390 0.020
ALW H2 C1 single 1.083 0.020
ALW C2 C3 single 1.390 0.020
ALW HB C2 single 1.083 0.020
ALW C4 C3 double 1.390 0.020
ALW H4 C4 single 1.083 0.020
ALW C5 N2 single 1.330 0.020
ALW HA N2 single 1.010 0.020
ALW O C5 single 1.454 0.020
ALW O1 C5 double 1.220 0.020
ALW C6 O single 1.426 0.020
ALW H6C1 C6 single 1.059 0.020
ALW H6C2 C6 single 1.059 0.020
ALW H6C3 C6 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
ALW O2 S1 C11 109.510 3.000
ALW O2 S1 C3 99.960 3.000
ALW C11 S1 C3 99.989 3.000
ALW S1 C11 H111 109.500 3.000
ALW S1 C11 H112 109.500 3.000
ALW S1 C11 CX5 109.500 3.000
ALW H111 C11 H112 107.900 3.000
ALW H111 C11 CX5 109.470 3.000
ALW H112 C11 CX5 109.470 3.000
ALW C11 CX5 "H3'1" 109.470 3.000
ALW C11 CX5 "H3'2" 109.470 3.000
ALW C11 CX5 C 111.000 3.000
ALW "H3'1" CX5 "H3'2" 107.900 3.000
ALW "H3'1" CX5 C 109.470 3.000
ALW "H3'2" CX5 C 109.470 3.000
ALW CX5 C HC3 109.470 3.000
ALW CX5 C HC2 109.470 3.000
ALW CX5 C HC1 109.470 3.000
ALW HC3 C HC2 109.470 3.000
ALW HC3 C HC1 109.470 3.000
ALW HC2 C HC1 109.470 3.000
ALW S1 C3 C4 120.000 3.000
ALW S1 C3 C2 120.000 3.000
ALW C4 C3 C2 120.000 3.000
ALW C3 C4 H4 120.000 3.000
ALW C3 C4 C7A 120.000 3.000
ALW H4 C4 C7A 120.000 3.000
ALW C4 C7A N 132.000 3.000
ALW C4 C7A C3A 120.000 3.000
ALW N C7A C3A 108.000 3.000
ALW C7A N C7 108.000 3.000
ALW C3 C2 HB 120.000 3.000
ALW C3 C2 C1 120.000 3.000
ALW HB C2 C1 120.000 3.000
ALW C2 C1 H2 120.000 3.000
ALW C2 C1 C3A 120.000 3.000
ALW H2 C1 C3A 120.000 3.000
ALW C1 C3A N1 132.000 3.000
ALW C1 C3A C7A 120.000 3.000
ALW N1 C3A C7A 108.000 3.000
ALW C3A N1 H1 126.000 3.000
ALW C3A N1 C7 108.000 3.000
ALW H1 N1 C7 126.000 3.000
ALW N1 C7 N2 108.000 3.000
ALW N1 C7 N 108.000 3.000
ALW N2 C7 N 108.000 3.000
ALW C7 N2 HA 120.000 3.000
ALW C7 N2 C5 120.000 3.000
ALW HA N2 C5 120.000 3.000
ALW N2 C5 O1 123.000 3.000
ALW N2 C5 O 118.000 3.000
ALW O1 C5 O 119.000 3.000
ALW C5 O C6 120.000 3.000
ALW O C6 H6C3 109.470 3.000
ALW O C6 H6C2 109.470 3.000
ALW O C6 H6C1 109.470 3.000
ALW H6C3 C6 H6C2 109.470 3.000
ALW H6C3 C6 H6C1 109.470 3.000
ALW H6C2 C6 H6C1 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
ALW var_1 O2 S1 C11 CX5 75.571 20.000 1
ALW var_2 S1 C11 CX5 C -179.975 20.000 3
ALW var_3 C11 CX5 C HC1 -179.984 20.000 3
ALW var_4 O2 S1 C3 C2 -157.982 20.000 1
ALW CONST_1 S1 C3 C4 C7A 180.000 0.000 0
ALW CONST_2 C3 C4 C7A N 180.000 0.000 0
ALW CONST_3 C4 C7A N C7 180.000 0.000 0
ALW CONST_4 C7A N C7 N1 0.000 0.000 0
ALW CONST_5 S1 C3 C2 C1 180.000 0.000 0
ALW CONST_6 C3 C2 C1 C3A 0.000 0.000 0
ALW CONST_7 C2 C1 C3A N1 180.000 0.000 0
ALW CONST_8 C1 C3A C7A C4 0.000 0.000 0
ALW CONST_9 C1 C3A N1 C7 180.000 0.000 0
ALW CONST_10 C3A N1 C7 N2 180.000 0.000 0
ALW var_5 N1 C7 N2 C5 0.094 20.000 1
ALW CONST_11 C7 N2 C5 O 180.000 0.000 0
ALW var_6 N2 C5 O C6 179.906 20.000 1
ALW var_7 C5 O C6 H6C1 179.948 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
ALW chir_01 S1 C11 C3 O2 positiv
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
ALW plan-1 N 0.020
ALW plan-1 C7 0.020
ALW plan-1 C7A 0.020
ALW plan-1 N1 0.020
ALW plan-1 N2 0.020
ALW plan-1 C3A 0.020
ALW plan-1 H1 0.020
ALW plan-1 C1 0.020
ALW plan-1 C2 0.020
ALW plan-1 C3 0.020
ALW plan-1 C4 0.020
ALW plan-1 H2 0.020
ALW plan-1 HB 0.020
ALW plan-1 S1 0.020
ALW plan-1 H4 0.020
ALW plan-1 HA 0.020
ALW plan-2 N2 0.020
ALW plan-2 C7 0.020
ALW plan-2 C5 0.020
ALW plan-2 HA 0.020
ALW plan-3 C5 0.020
ALW plan-3 N2 0.020
ALW plan-3 O 0.020
ALW plan-3 O1 0.020
ALW plan-3 HA 0.020
# ------------------------------------------------------
|
