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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
TMJ TMJ 'N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDR' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMJ
#
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
TMJ O1 O OS 0.000 0.000 0.000 0.000
TMJ S1 S ST 0.000 -0.919 -0.542 0.993
TMJ O2 O OS 0.000 -0.551 -0.471 2.403
TMJ N2 N NH1 0.000 -1.274 -2.184 0.615
TMJ HN2 H H 0.000 -1.011 -2.930 1.243
TMJ C10 C CR6 0.000 -1.955 -2.463 -0.621
TMJ C12 C CR16 0.000 -1.371 -2.092 -1.825
TMJ H12 H H 0.000 -0.409 -1.595 -1.834
TMJ C13 C CR16 0.000 -2.031 -2.362 -3.024
TMJ H13 H H 0.000 -1.581 -2.076 -3.967
TMJ C11 C CR16 0.000 -3.191 -3.100 -0.596
TMJ H11 H H 0.000 -3.638 -3.384 0.349
TMJ C15 C CR16 0.000 -3.850 -3.370 -1.794
TMJ H15 H H 0.000 -4.813 -3.866 -1.782
TMJ C14 C CR6 0.000 -3.271 -3.001 -3.008
TMJ CL1 CL CL 0.000 -4.086 -3.335 -4.488
TMJ C8 C CR6 0.000 -2.468 0.242 0.808
TMJ C7 C CR16 0.000 -3.333 0.341 1.895
TMJ H7 H H 0.000 -3.046 -0.072 2.855
TMJ C9 C CR16 0.000 -2.840 0.768 -0.430
TMJ H9 H H 0.000 -2.162 0.693 -1.272
TMJ C4 C CR6 0.000 -4.083 1.392 -0.590
TMJ C5 C CR6 0.000 -4.947 1.509 0.514
TMJ C6 C CR16 0.000 -4.569 0.969 1.750
TMJ H6 H H 0.000 -5.240 1.041 2.597
TMJ C1 C CH2 0.000 -6.299 2.157 0.353
TMJ H12A H H 0.000 -6.473 2.788 1.227
TMJ H11A H H 0.000 -7.049 1.364 0.322
TMJ C3 C CH2 0.000 -4.459 1.991 -1.923
TMJ H31 H H 0.000 -4.137 1.291 -2.697
TMJ H32 H H 0.000 -3.906 2.927 -2.027
TMJ N1 N NH1 0.000 -5.896 2.252 -2.066
TMJ HN1 H H 0.000 -6.461 1.954 -2.848
TMJ C2 C CH2 0.000 -6.397 3.004 -0.917
TMJ H22 H H 0.000 -7.439 3.276 -1.095
TMJ H21 H H 0.000 -5.801 3.912 -0.797
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
TMJ O1 n/a S1 START
TMJ S1 O1 C8 .
TMJ O2 S1 . .
TMJ N2 S1 C10 .
TMJ HN2 N2 . .
TMJ C10 N2 C11 .
TMJ C12 C10 C13 .
TMJ H12 C12 . .
TMJ C13 C12 H13 .
TMJ H13 C13 . .
TMJ C11 C10 C15 .
TMJ H11 C11 . .
TMJ C15 C11 C14 .
TMJ H15 C15 . .
TMJ C14 C15 CL1 .
TMJ CL1 C14 . .
TMJ C8 S1 C9 .
TMJ C7 C8 H7 .
TMJ H7 C7 . .
TMJ C9 C8 C4 .
TMJ H9 C9 . .
TMJ C4 C9 C3 .
TMJ C5 C4 C1 .
TMJ C6 C5 H6 .
TMJ H6 C6 . .
TMJ C1 C5 H11A .
TMJ H12A C1 . .
TMJ H11A C1 . .
TMJ C3 C4 N1 .
TMJ H31 C3 . .
TMJ H32 C3 . .
TMJ N1 C3 C2 .
TMJ HN1 N1 . .
TMJ C2 N1 H21 .
TMJ H22 C2 . .
TMJ H21 C2 . END
TMJ C1 C2 . ADD
TMJ C14 C13 . ADD
TMJ C6 C7 . 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
TMJ C1 C5 single 1.511 0.020
TMJ C1 C2 single 1.524 0.020
TMJ H11A C1 single 1.092 0.020
TMJ H12A C1 single 1.092 0.020
TMJ C11 C10 double 1.390 0.020
TMJ C12 C10 single 1.390 0.020
TMJ C10 N2 single 1.350 0.020
TMJ CL1 C14 single 1.795 0.020
TMJ C14 C15 double 1.390 0.020
TMJ C14 C13 single 1.390 0.020
TMJ C13 C12 double 1.390 0.020
TMJ H13 C13 single 1.083 0.020
TMJ C15 C11 single 1.390 0.020
TMJ H15 C15 single 1.083 0.020
TMJ H12 C12 single 1.083 0.020
TMJ H11 C11 single 1.083 0.020
TMJ C6 C7 single 1.390 0.020
TMJ C6 C5 double 1.390 0.020
TMJ H6 C6 single 1.083 0.020
TMJ C4 C9 double 1.390 0.020
TMJ C5 C4 single 1.487 0.020
TMJ C3 C4 single 1.511 0.020
TMJ C2 N1 single 1.450 0.020
TMJ H21 C2 single 1.092 0.020
TMJ H22 C2 single 1.092 0.020
TMJ N1 C3 single 1.450 0.020
TMJ H31 C3 single 1.092 0.020
TMJ H32 C3 single 1.092 0.020
TMJ N2 S1 single 1.600 0.020
TMJ HN2 N2 single 1.010 0.020
TMJ S1 O1 double 1.436 0.020
TMJ O2 S1 double 1.436 0.020
TMJ C8 S1 single 1.595 0.020
TMJ C7 C8 double 1.390 0.020
TMJ C9 C8 single 1.390 0.020
TMJ H9 C9 single 1.083 0.020
TMJ H7 C7 single 1.083 0.020
TMJ HN1 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
TMJ O1 S1 O2 109.500 3.000
TMJ O1 S1 N2 109.500 3.000
TMJ O1 S1 C8 109.500 3.000
TMJ O2 S1 N2 109.500 3.000
TMJ O2 S1 C8 109.500 3.000
TMJ N2 S1 C8 109.500 3.000
TMJ S1 N2 HN2 120.000 3.000
TMJ S1 N2 C10 120.000 3.000
TMJ HN2 N2 C10 120.000 3.000
TMJ N2 C10 C12 120.000 3.000
TMJ N2 C10 C11 120.000 3.000
TMJ C12 C10 C11 120.000 3.000
TMJ C10 C12 H12 120.000 3.000
TMJ C10 C12 C13 120.000 3.000
TMJ H12 C12 C13 120.000 3.000
TMJ C12 C13 H13 120.000 3.000
TMJ C12 C13 C14 120.000 3.000
TMJ H13 C13 C14 120.000 3.000
TMJ C10 C11 H11 120.000 3.000
TMJ C10 C11 C15 120.000 3.000
TMJ H11 C11 C15 120.000 3.000
TMJ C11 C15 H15 120.000 3.000
TMJ C11 C15 C14 120.000 3.000
TMJ H15 C15 C14 120.000 3.000
TMJ C15 C14 CL1 120.000 3.000
TMJ C15 C14 C13 120.000 3.000
TMJ CL1 C14 C13 120.000 3.000
TMJ S1 C8 C7 120.000 3.000
TMJ S1 C8 C9 120.000 3.000
TMJ C7 C8 C9 120.000 3.000
TMJ C8 C7 H7 120.000 3.000
TMJ C8 C7 C6 120.000 3.000
TMJ H7 C7 C6 120.000 3.000
TMJ C8 C9 H9 120.000 3.000
TMJ C8 C9 C4 120.000 3.000
TMJ H9 C9 C4 120.000 3.000
TMJ C9 C4 C5 120.000 3.000
TMJ C9 C4 C3 120.000 3.000
TMJ C5 C4 C3 120.000 3.000
TMJ C4 C5 C6 120.000 3.000
TMJ C4 C5 C1 120.000 3.000
TMJ C6 C5 C1 120.000 3.000
TMJ C5 C6 H6 120.000 3.000
TMJ C5 C6 C7 120.000 3.000
TMJ H6 C6 C7 120.000 3.000
TMJ C5 C1 H12A 109.470 3.000
TMJ C5 C1 H11A 109.470 3.000
TMJ C5 C1 C2 109.470 3.000
TMJ H12A C1 H11A 107.900 3.000
TMJ H12A C1 C2 109.470 3.000
TMJ H11A C1 C2 109.470 3.000
TMJ C4 C3 H31 109.470 3.000
TMJ C4 C3 H32 109.470 3.000
TMJ C4 C3 N1 109.500 3.000
TMJ H31 C3 H32 107.900 3.000
TMJ H31 C3 N1 109.470 3.000
TMJ H32 C3 N1 109.470 3.000
TMJ C3 N1 HN1 118.500 3.000
TMJ C3 N1 C2 120.000 3.000
TMJ HN1 N1 C2 118.500 3.000
TMJ N1 C2 H22 109.470 3.000
TMJ N1 C2 H21 109.470 3.000
TMJ N1 C2 C1 112.000 3.000
TMJ H22 C2 H21 107.900 3.000
TMJ H22 C2 C1 109.470 3.000
TMJ H21 C2 C1 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
TMJ var_1 O1 S1 N2 C10 -63.395 20.000 1
TMJ var_2 S1 N2 C10 C11 -119.971 20.000 1
TMJ CONST_1 N2 C10 C12 C13 180.000 0.000 0
TMJ CONST_2 C10 C12 C13 C14 0.000 0.000 0
TMJ CONST_3 N2 C10 C11 C15 180.000 0.000 0
TMJ CONST_4 C10 C11 C15 C14 0.000 0.000 0
TMJ CONST_5 C11 C15 C14 CL1 180.000 0.000 0
TMJ CONST_6 C15 C14 C13 C12 0.000 0.000 0
TMJ var_3 O1 S1 C8 C9 26.134 20.000 1
TMJ CONST_7 S1 C8 C7 C6 180.000 0.000 0
TMJ CONST_8 S1 C8 C9 C4 180.000 0.000 0
TMJ CONST_9 C8 C9 C4 C3 180.000 0.000 0
TMJ CONST_10 C9 C4 C5 C1 180.000 0.000 0
TMJ CONST_11 C4 C5 C6 C7 0.000 0.000 0
TMJ CONST_12 C5 C6 C7 C8 0.000 0.000 0
TMJ var_4 C4 C5 C1 C2 -30.000 20.000 2
TMJ var_5 C5 C1 C2 N1 60.000 20.000 3
TMJ var_6 C9 C4 C3 N1 150.000 20.000 2
TMJ var_7 C4 C3 N1 C2 60.000 20.000 3
TMJ var_8 C3 N1 C2 C1 -60.000 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
TMJ chir_01 S1 N2 O2 O1 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
TMJ plan-1 C10 0.020
TMJ plan-1 C12 0.020
TMJ plan-1 C11 0.020
TMJ plan-1 N2 0.020
TMJ plan-1 C14 0.020
TMJ plan-1 C13 0.020
TMJ plan-1 C15 0.020
TMJ plan-1 CL1 0.020
TMJ plan-1 H13 0.020
TMJ plan-1 H15 0.020
TMJ plan-1 H12 0.020
TMJ plan-1 H11 0.020
TMJ plan-1 HN2 0.020
TMJ plan-2 C6 0.020
TMJ plan-2 C7 0.020
TMJ plan-2 C5 0.020
TMJ plan-2 H6 0.020
TMJ plan-2 C4 0.020
TMJ plan-2 C8 0.020
TMJ plan-2 C9 0.020
TMJ plan-2 C3 0.020
TMJ plan-2 S1 0.020
TMJ plan-2 H9 0.020
TMJ plan-2 H7 0.020
TMJ plan-2 C1 0.020
TMJ plan-3 N2 0.020
TMJ plan-3 C10 0.020
TMJ plan-3 S1 0.020
TMJ plan-3 HN2 0.020
TMJ plan-4 N1 0.020
TMJ plan-4 C2 0.020
TMJ plan-4 C3 0.020
TMJ plan-4 HN1 0.020
# ------------------------------------------------------
|
