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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
JM8 JM8 'N~5~-[(3-(ethylsulfanyl)propanimidoy' non-polymer 36 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JM8
#
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
JM8 OA2 O OC -0.500 0.000 0.000 0.000
JM8 C C C 0.000 -0.583 0.798 -0.767
JM8 OA1 O OC -0.500 -0.062 1.109 -1.861
JM8 CA C CH1 0.000 -1.910 1.392 -0.369
JM8 HA H H 0.000 -1.894 1.640 0.702
JM8 N N NH2 0.000 -2.157 2.610 -1.151
JM8 HNA H H 0.000 -2.936 2.654 -1.798
JM8 HN H H 0.000 -1.549 3.415 -1.050
JM8 CB C CH2 0.000 -3.023 0.378 -0.640
JM8 HB H H 0.000 -2.794 -0.560 -0.129
JM8 HBA H H 0.000 -3.096 0.196 -1.715
JM8 CG C CH2 0.000 -4.354 0.930 -0.123
JM8 HG H H 0.000 -4.582 1.867 -0.635
JM8 HGA H H 0.000 -4.279 1.111 0.951
JM8 CD C CH2 0.000 -5.467 -0.084 -0.395
JM8 HD H H 0.000 -5.237 -1.022 0.116
JM8 H20 H H 0.000 -5.541 -0.265 -1.469
JM8 NE N NH1 0.000 -6.740 0.444 0.102
JM8 H21 H H 0.000 -6.772 1.353 0.542
JM8 C1 C C 0.000 -7.886 -0.294 -0.032
JM8 NH N N 0.000 -7.845 -1.458 -0.595
JM8 HNH H H 0.000 -8.643 -1.983 -0.694
JM8 C2 C CH2 0.000 -9.196 0.250 0.478
JM8 H2 H H 0.000 -9.424 1.187 -0.033
JM8 H2A H H 0.000 -9.121 0.431 1.552
JM8 C3 C CH2 0.000 -10.309 -0.764 0.206
JM8 H3 H H 0.000 -10.080 -1.702 0.717
JM8 H3A H H 0.000 -10.382 -0.945 -0.868
JM8 S4 S S2 0.000 -11.886 -0.109 0.820
JM8 C5 C CH2 0.000 -13.062 -1.430 0.415
JM8 H5 H H 0.000 -12.763 -2.351 0.921
JM8 H5A H H 0.000 -13.066 -1.595 -0.665
JM8 C6 C CH3 0.000 -14.463 -1.025 0.876
JM8 H6B H H 0.000 -14.462 -0.864 1.924
JM8 H6A H H 0.000 -14.755 -0.131 0.385
JM8 H6 H H 0.000 -15.153 -1.795 0.641
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
JM8 OA2 n/a C START
JM8 C OA2 CA .
JM8 OA1 C . .
JM8 CA C CB .
JM8 HA CA . .
JM8 N CA HN .
JM8 HNA N . .
JM8 HN N . .
JM8 CB CA CG .
JM8 HB CB . .
JM8 HBA CB . .
JM8 CG CB CD .
JM8 HG CG . .
JM8 HGA CG . .
JM8 CD CG NE .
JM8 HD CD . .
JM8 H20 CD . .
JM8 NE CD C1 .
JM8 H21 NE . .
JM8 C1 NE C2 .
JM8 NH C1 HNH .
JM8 HNH NH . .
JM8 C2 C1 C3 .
JM8 H2 C2 . .
JM8 H2A C2 . .
JM8 C3 C2 S4 .
JM8 H3 C3 . .
JM8 H3A C3 . .
JM8 S4 C3 C5 .
JM8 C5 S4 C6 .
JM8 H5 C5 . .
JM8 H5A C5 . .
JM8 C6 C5 H6 .
JM8 H6B C6 . .
JM8 H6A C6 . .
JM8 H6 C6 . END
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
JM8 CA C single 1.500 0.020
JM8 C OA2 deloc 1.250 0.020
JM8 HN N single 1.010 0.020
JM8 HNA N single 1.010 0.020
JM8 C1 NE single 1.330 0.020
JM8 NH C1 double 1.260 0.020
JM8 C2 C1 single 1.510 0.020
JM8 C3 C2 single 1.524 0.020
JM8 H2 C2 single 1.092 0.020
JM8 H2A C2 single 1.092 0.020
JM8 S4 C3 single 1.762 0.020
JM8 H3 C3 single 1.092 0.020
JM8 H3A C3 single 1.092 0.020
JM8 C5 S4 single 1.762 0.020
JM8 H5 C5 single 1.092 0.020
JM8 H5A C5 single 1.092 0.020
JM8 C6 C5 single 1.513 0.020
JM8 H6 C6 single 1.059 0.020
JM8 H6A C6 single 1.059 0.020
JM8 H6B C6 single 1.059 0.020
JM8 N CA single 1.450 0.020
JM8 HA CA single 1.099 0.020
JM8 CB CA single 1.524 0.020
JM8 CG CB single 1.524 0.020
JM8 HB CB single 1.092 0.020
JM8 HBA CB single 1.092 0.020
JM8 NE CD single 1.450 0.020
JM8 CD CG single 1.524 0.020
JM8 HD CD single 1.092 0.020
JM8 HG CG single 1.092 0.020
JM8 HGA CG single 1.092 0.020
JM8 HNH NH single 0.954 0.020
JM8 OA1 C deloc 1.250 0.020
JM8 H20 CD single 1.092 0.020
JM8 H21 NE 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
JM8 OA2 C OA1 123.000 3.000
JM8 OA2 C CA 118.500 3.000
JM8 OA1 C CA 118.500 3.000
JM8 C CA HA 108.810 3.000
JM8 C CA N 109.470 3.000
JM8 C CA CB 109.470 3.000
JM8 HA CA N 109.470 3.000
JM8 HA CA CB 108.340 3.000
JM8 N CA CB 109.470 3.000
JM8 CA N HNA 120.000 3.000
JM8 CA N HN 120.000 3.000
JM8 HNA N HN 120.000 3.000
JM8 CA CB HB 109.470 3.000
JM8 CA CB HBA 109.470 3.000
JM8 CA CB CG 111.000 3.000
JM8 HB CB HBA 107.900 3.000
JM8 HB CB CG 109.470 3.000
JM8 HBA CB CG 109.470 3.000
JM8 CB CG HG 109.470 3.000
JM8 CB CG HGA 109.470 3.000
JM8 CB CG CD 111.000 3.000
JM8 HG CG HGA 107.900 3.000
JM8 HG CG CD 109.470 3.000
JM8 HGA CG CD 109.470 3.000
JM8 CG CD HD 109.470 3.000
JM8 CG CD H20 109.470 3.000
JM8 CG CD NE 112.000 3.000
JM8 HD CD H20 107.900 3.000
JM8 HD CD NE 109.470 3.000
JM8 H20 CD NE 109.470 3.000
JM8 CD NE H21 118.500 3.000
JM8 CD NE C1 121.500 3.000
JM8 H21 NE C1 120.000 3.000
JM8 NE C1 NH 120.000 3.000
JM8 NE C1 C2 116.500 3.000
JM8 NH C1 C2 116.500 3.000
JM8 C1 NH HNH 120.000 3.000
JM8 C1 C2 H2 109.470 3.000
JM8 C1 C2 H2A 109.470 3.000
JM8 C1 C2 C3 109.470 3.000
JM8 H2 C2 H2A 107.900 3.000
JM8 H2 C2 C3 109.470 3.000
JM8 H2A C2 C3 109.470 3.000
JM8 C2 C3 H3 109.470 3.000
JM8 C2 C3 H3A 109.470 3.000
JM8 C2 C3 S4 109.500 3.000
JM8 H3 C3 H3A 107.900 3.000
JM8 H3 C3 S4 109.500 3.000
JM8 H3A C3 S4 109.500 3.000
JM8 C3 S4 C5 102.994 3.000
JM8 S4 C5 H5 109.500 3.000
JM8 S4 C5 H5A 109.500 3.000
JM8 S4 C5 C6 109.500 3.000
JM8 H5 C5 H5A 107.900 3.000
JM8 H5 C5 C6 109.470 3.000
JM8 H5A C5 C6 109.470 3.000
JM8 C5 C6 H6B 109.470 3.000
JM8 C5 C6 H6A 109.470 3.000
JM8 C5 C6 H6 109.470 3.000
JM8 H6B C6 H6A 109.470 3.000
JM8 H6B C6 H6 109.470 3.000
JM8 H6A C6 H6 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
JM8 var_1 OA2 C CA CB -80.004 20.000 3
JM8 var_2 C CA N HN -63.927 20.000 1
JM8 var_3 C CA CB CG 175.046 20.000 3
JM8 var_4 CA CB CG CD 180.000 20.000 3
JM8 var_5 CB CG CD NE 179.944 20.000 3
JM8 var_6 CG CD NE C1 179.985 20.000 3
JM8 CONST_1 CD NE C1 C2 180.000 0.000 0
JM8 CONST_2 NE C1 NH HNH 180.000 0.000 0
JM8 var_7 NE C1 C2 C3 -179.991 20.000 3
JM8 var_8 C1 C2 C3 S4 -179.989 20.000 3
JM8 var_9 C2 C3 S4 C5 -179.977 20.000 1
JM8 var_10 C3 S4 C5 C6 -179.985 20.000 1
JM8 var_11 S4 C5 C6 H6 -180.000 20.000 3
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
JM8 chir_01 CA C N CB 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
JM8 plan-1 C 0.020
JM8 plan-1 CA 0.020
JM8 plan-1 OA1 0.020
JM8 plan-1 OA2 0.020
JM8 plan-2 N 0.020
JM8 plan-2 CA 0.020
JM8 plan-2 HN 0.020
JM8 plan-2 HNA 0.020
JM8 plan-3 C1 0.020
JM8 plan-3 C2 0.020
JM8 plan-3 NE 0.020
JM8 plan-3 NH 0.020
JM8 plan-3 HNH 0.020
JM8 plan-3 H21 0.020
JM8 plan-4 NE 0.020
JM8 plan-4 C1 0.020
JM8 plan-4 CD 0.020
JM8 plan-4 H21 0.020
# ------------------------------------------------------
|
