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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
JM7 JM7 'N~5~-[2-(ethylsulfanyl)ethanimidoyl]' non-polymer 33 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JM7
#
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
JM7 OA2 O OC -0.500 0.000 0.000 0.000
JM7 C C C 0.000 -1.084 0.624 -0.016
JM7 OA1 O OC -0.500 -2.187 0.036 0.044
JM7 CA C CH1 0.000 -1.030 2.141 -0.107
JM7 HA H H 0.000 -1.542 2.557 0.772
JM7 N N NH2 0.000 0.373 2.548 -0.056
JM7 HNA H H 0.000 0.618 3.530 -0.042
JM7 HN H H 0.000 1.106 1.850 -0.033
JM7 CB C CH2 0.000 -1.743 2.663 -1.375
JM7 HB H H 0.000 -2.798 2.391 -1.302
JM7 HBA H H 0.000 -1.299 2.163 -2.238
JM7 CG C CH2 0.000 -1.614 4.185 -1.540
JM7 HG H H 0.000 -0.617 4.487 -1.213
JM7 HGA H H 0.000 -2.364 4.668 -0.910
JM7 CD C CH2 0.000 -1.825 4.604 -3.005
JM7 HD H H 0.000 -1.776 5.691 -3.095
JM7 HDA H H 0.000 -2.796 4.253 -3.360
JM7 NE N NH1 0.000 -0.757 3.995 -3.814
JM7 HNE H H 0.000 -0.011 3.515 -3.331
JM7 C1 C C 0.000 -0.714 4.040 -5.185
JM7 NH N N 0.000 0.148 3.373 -5.848
JM7 HNH H H 0.000 0.161 3.417 -6.803
JM7 C2 C CH2 0.000 -1.702 4.886 -6.019
JM7 H2 H H 0.000 -2.692 4.429 -5.951
JM7 H2A H H 0.000 -1.370 4.879 -7.060
JM7 S3 S S2 0.000 -1.781 6.564 -5.431
JM7 C4 C CH2 0.000 -3.449 6.974 -5.910
JM7 H4 H H 0.000 -3.527 6.938 -6.998
JM7 H4A H H 0.000 -3.681 7.983 -5.563
JM7 C5 C CH3 0.000 -4.438 5.980 -5.292
JM7 H5B H H 0.000 -4.553 6.186 -4.258
JM7 H5A H H 0.000 -5.379 6.067 -5.773
JM7 H5 H H 0.000 -4.073 4.992 -5.413
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
JM7 OA2 n/a C START
JM7 C OA2 CA .
JM7 OA1 C . .
JM7 CA C CB .
JM7 HA CA . .
JM7 N CA HN .
JM7 HNA N . .
JM7 HN N . .
JM7 CB CA CG .
JM7 HB CB . .
JM7 HBA CB . .
JM7 CG CB CD .
JM7 HG CG . .
JM7 HGA CG . .
JM7 CD CG NE .
JM7 HD CD . .
JM7 HDA CD . .
JM7 NE CD C1 .
JM7 HNE NE . .
JM7 C1 NE C2 .
JM7 NH C1 HNH .
JM7 HNH NH . .
JM7 C2 C1 S3 .
JM7 H2 C2 . .
JM7 H2A C2 . .
JM7 S3 C2 C4 .
JM7 C4 S3 C5 .
JM7 H4 C4 . .
JM7 H4A C4 . .
JM7 C5 C4 H5 .
JM7 H5B C5 . .
JM7 H5A C5 . .
JM7 H5 C5 . 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
JM7 OA1 C deloc 1.250 0.020
JM7 CA C single 1.500 0.020
JM7 C OA2 deloc 1.250 0.020
JM7 N CA single 1.450 0.020
JM7 HN N single 1.010 0.020
JM7 HNA N single 1.010 0.020
JM7 C2 C1 single 1.510 0.020
JM7 NH C1 double 1.260 0.020
JM7 C1 NE single 1.330 0.020
JM7 S3 C2 single 1.762 0.020
JM7 H2 C2 single 1.092 0.020
JM7 H2A C2 single 1.092 0.020
JM7 C4 S3 single 1.762 0.020
JM7 C5 C4 single 1.513 0.020
JM7 H4 C4 single 1.092 0.020
JM7 H4A C4 single 1.092 0.020
JM7 H5 C5 single 1.059 0.020
JM7 H5A C5 single 1.059 0.020
JM7 H5B C5 single 1.059 0.020
JM7 CB CA single 1.524 0.020
JM7 HA CA single 1.099 0.020
JM7 CG CB single 1.524 0.020
JM7 HB CB single 1.092 0.020
JM7 HBA CB single 1.092 0.020
JM7 NE CD single 1.450 0.020
JM7 CD CG single 1.524 0.020
JM7 HD CD single 1.092 0.020
JM7 HDA CD single 1.092 0.020
JM7 HNE NE single 1.010 0.020
JM7 HG CG single 1.092 0.020
JM7 HGA CG single 1.092 0.020
JM7 HNH NH single 0.954 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
JM7 OA2 C OA1 123.000 3.000
JM7 OA2 C CA 118.500 3.000
JM7 OA1 C CA 118.500 3.000
JM7 C CA HA 108.810 3.000
JM7 C CA N 109.470 3.000
JM7 C CA CB 109.470 3.000
JM7 HA CA N 109.470 3.000
JM7 HA CA CB 108.340 3.000
JM7 N CA CB 109.470 3.000
JM7 CA N HNA 120.000 3.000
JM7 CA N HN 120.000 3.000
JM7 HNA N HN 120.000 3.000
JM7 CA CB HB 109.470 3.000
JM7 CA CB HBA 109.470 3.000
JM7 CA CB CG 111.000 3.000
JM7 HB CB HBA 107.900 3.000
JM7 HB CB CG 109.470 3.000
JM7 HBA CB CG 109.470 3.000
JM7 CB CG HG 109.470 3.000
JM7 CB CG HGA 109.470 3.000
JM7 CB CG CD 111.000 3.000
JM7 HG CG HGA 107.900 3.000
JM7 HG CG CD 109.470 3.000
JM7 HGA CG CD 109.470 3.000
JM7 CG CD HD 109.470 3.000
JM7 CG CD HDA 109.470 3.000
JM7 CG CD NE 112.000 3.000
JM7 HD CD HDA 107.900 3.000
JM7 HD CD NE 109.470 3.000
JM7 HDA CD NE 109.470 3.000
JM7 CD NE HNE 118.500 3.000
JM7 CD NE C1 121.500 3.000
JM7 HNE NE C1 120.000 3.000
JM7 NE C1 NH 120.000 3.000
JM7 NE C1 C2 116.500 3.000
JM7 NH C1 C2 116.500 3.000
JM7 C1 NH HNH 120.000 3.000
JM7 C1 C2 H2 109.470 3.000
JM7 C1 C2 H2A 109.470 3.000
JM7 C1 C2 S3 109.500 3.000
JM7 H2 C2 H2A 107.900 3.000
JM7 H2 C2 S3 109.500 3.000
JM7 H2A C2 S3 109.500 3.000
JM7 C2 S3 C4 99.755 3.000
JM7 S3 C4 H4 109.500 3.000
JM7 S3 C4 H4A 109.500 3.000
JM7 S3 C4 C5 109.500 3.000
JM7 H4 C4 H4A 107.900 3.000
JM7 H4 C4 C5 109.470 3.000
JM7 H4A C4 C5 109.470 3.000
JM7 C4 C5 H5B 109.470 3.000
JM7 C4 C5 H5A 109.470 3.000
JM7 C4 C5 H5 109.470 3.000
JM7 H5B C5 H5A 109.470 3.000
JM7 H5B C5 H5 109.470 3.000
JM7 H5A C5 H5 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
JM7 var_1 OA2 C CA CB 119.643 20.000 3
JM7 var_2 C CA N HN 3.940 20.000 1
JM7 var_3 C CA CB CG -175.895 20.000 3
JM7 var_4 CA CB CG CD 157.932 20.000 3
JM7 var_5 CB CG CD NE -63.005 20.000 3
JM7 var_6 CG CD NE C1 172.773 20.000 3
JM7 CONST_1 CD NE C1 C2 0.000 0.000 0
JM7 CONST_2 NE C1 NH HNH 180.000 0.000 0
JM7 var_7 NE C1 C2 S3 50.652 20.000 3
JM7 var_8 C1 C2 S3 C4 -151.610 20.000 1
JM7 var_9 C2 S3 C4 C5 56.618 20.000 1
JM7 var_10 S3 C4 C5 H5 -45.228 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
JM7 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
JM7 plan-1 C 0.020
JM7 plan-1 CA 0.020
JM7 plan-1 OA1 0.020
JM7 plan-1 OA2 0.020
JM7 plan-2 N 0.020
JM7 plan-2 CA 0.020
JM7 plan-2 HN 0.020
JM7 plan-2 HNA 0.020
JM7 plan-3 C1 0.020
JM7 plan-3 C2 0.020
JM7 plan-3 NE 0.020
JM7 plan-3 NH 0.020
JM7 plan-3 HNH 0.020
JM7 plan-3 HNE 0.020
JM7 plan-4 NE 0.020
JM7 plan-4 C1 0.020
JM7 plan-4 CD 0.020
JM7 plan-4 HNE 0.020
# ------------------------------------------------------
|
