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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
JDR JDR '4-({[6-chloro-5-formyl-2-(methylsulf' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JDR
#
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
JDR CL20 CL CL 0.000 0.000 0.000 0.000
JDR C6 C CR6 0.000 -1.594 -0.688 0.000
JDR N1 N NRD6 0.000 -1.759 -1.997 0.000
JDR C5 C CR6 0.000 -2.728 0.142 0.001
JDR C18 C C1 0.000 -2.595 1.597 0.000
JDR H18 H H 0.000 -3.475 2.218 -0.001
JDR O19 O O 0.000 -1.493 2.106 0.000
JDR C4 C CR6 0.000 -4.003 -0.473 0.001
JDR N3 N NRD6 0.000 -4.074 -1.798 0.001
JDR C2 C CR6 0.000 -2.973 -2.538 0.001
JDR S21 S S2 0.000 -3.125 -4.293 0.001
JDR C22 C CH3 0.000 -1.376 -4.760 0.000
JDR H22B H H 0.000 -0.897 -4.371 -0.865
JDR H22A H H 0.000 -0.896 -4.371 0.864
JDR H22 H H 0.000 -1.282 -5.818 0.000
JDR N7 N NH1 0.000 -5.150 0.291 0.001
JDR HN7 H H 0.000 -5.086 1.299 0.002
JDR C23 C CH2 0.000 -6.462 -0.360 0.000
JDR H23 H H 0.000 -6.559 -0.984 0.891
JDR H23A H H 0.000 -6.558 -0.983 -0.892
JDR C8 C CR6 0.000 -7.543 0.691 0.000
JDR C13 C CR16 0.000 -8.043 1.168 1.197
JDR H13 H H 0.000 -7.655 0.790 2.135
JDR C12 C CR16 0.000 -9.040 2.126 1.197
JDR H12 H H 0.000 -9.432 2.500 2.135
JDR C11 C CR6 0.000 -9.534 2.608 0.000
JDR S14 S ST 0.000 -10.803 3.832 -0.001
JDR O16 O OS 0.000 -10.710 4.504 -1.248
JDR N17 N NH2 0.000 -12.254 3.034 -0.006
JDR HN1A H H 0.000 -12.346 2.119 -0.446
JDR HN17 H H 0.000 -13.078 3.444 0.430
JDR O15 O OS 0.000 -10.716 4.499 1.251
JDR C10 C CR16 0.000 -9.034 2.131 -1.197
JDR H10 H H 0.000 -9.422 2.509 -2.135
JDR C9 C CR16 0.000 -8.039 1.172 -1.197
JDR H9 H H 0.000 -7.647 0.798 -2.135
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
JDR CL20 n/a C6 START
JDR C6 CL20 C5 .
JDR N1 C6 . .
JDR C5 C6 C4 .
JDR C18 C5 O19 .
JDR H18 C18 . .
JDR O19 C18 . .
JDR C4 C5 N7 .
JDR N3 C4 C2 .
JDR C2 N3 S21 .
JDR S21 C2 C22 .
JDR C22 S21 H22 .
JDR H22B C22 . .
JDR H22A C22 . .
JDR H22 C22 . .
JDR N7 C4 C23 .
JDR HN7 N7 . .
JDR C23 N7 C8 .
JDR H23 C23 . .
JDR H23A C23 . .
JDR C8 C23 C13 .
JDR C13 C8 C12 .
JDR H13 C13 . .
JDR C12 C13 C11 .
JDR H12 C12 . .
JDR C11 C12 C10 .
JDR S14 C11 O15 .
JDR O16 S14 . .
JDR N17 S14 HN17 .
JDR HN1A N17 . .
JDR HN17 N17 . .
JDR O15 S14 . .
JDR C10 C11 C9 .
JDR H10 C10 . .
JDR C9 C10 H9 .
JDR H9 C9 . END
JDR N1 C2 . ADD
JDR C8 C9 . 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
JDR N1 C2 double 1.350 0.020
JDR N1 C6 single 1.350 0.020
JDR C2 N3 single 1.350 0.020
JDR S21 C2 single 1.695 0.020
JDR N3 C4 double 1.350 0.020
JDR C4 C5 single 1.487 0.020
JDR N7 C4 single 1.350 0.020
JDR C5 C6 double 1.487 0.020
JDR C18 C5 single 1.480 0.020
JDR C6 CL20 single 1.795 0.020
JDR C23 N7 single 1.450 0.020
JDR C8 C9 double 1.390 0.020
JDR C13 C8 single 1.390 0.020
JDR C8 C23 single 1.511 0.020
JDR C9 C10 single 1.390 0.020
JDR C10 C11 double 1.390 0.020
JDR C11 C12 single 1.390 0.020
JDR S14 C11 single 1.595 0.020
JDR C12 C13 double 1.390 0.020
JDR O15 S14 double 1.436 0.020
JDR O16 S14 double 1.436 0.020
JDR N17 S14 single 1.600 0.020
JDR O19 C18 double 1.220 0.020
JDR C22 S21 single 1.762 0.020
JDR HN7 N7 single 1.010 0.020
JDR H9 C9 single 1.083 0.020
JDR H10 C10 single 1.083 0.020
JDR H12 C12 single 1.083 0.020
JDR H13 C13 single 1.083 0.020
JDR HN17 N17 single 1.010 0.020
JDR HN1A N17 single 1.010 0.020
JDR H18 C18 single 1.077 0.020
JDR H22 C22 single 1.059 0.020
JDR H22A C22 single 1.059 0.020
JDR H22B C22 single 1.059 0.020
JDR H23 C23 single 1.092 0.020
JDR H23A C23 single 1.092 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
JDR CL20 C6 N1 120.000 3.000
JDR CL20 C6 C5 120.000 3.000
JDR N1 C6 C5 120.000 3.000
JDR C6 N1 C2 120.000 3.000
JDR C6 C5 C18 120.000 3.000
JDR C6 C5 C4 120.000 3.000
JDR C18 C5 C4 120.000 3.000
JDR C5 C18 H18 120.000 3.000
JDR C5 C18 O19 120.000 3.000
JDR H18 C18 O19 123.000 3.000
JDR C5 C4 N3 120.000 3.000
JDR C5 C4 N7 120.000 3.000
JDR N3 C4 N7 120.000 3.000
JDR C4 N3 C2 120.000 3.000
JDR N3 C2 S21 120.000 3.000
JDR N3 C2 N1 120.000 3.000
JDR S21 C2 N1 120.000 3.000
JDR C2 S21 C22 99.990 3.000
JDR S21 C22 H22B 109.500 3.000
JDR S21 C22 H22A 109.500 3.000
JDR S21 C22 H22 109.500 3.000
JDR H22B C22 H22A 109.470 3.000
JDR H22B C22 H22 109.470 3.000
JDR H22A C22 H22 109.470 3.000
JDR C4 N7 HN7 120.000 3.000
JDR C4 N7 C23 120.000 3.000
JDR HN7 N7 C23 118.500 3.000
JDR N7 C23 H23 109.470 3.000
JDR N7 C23 H23A 109.470 3.000
JDR N7 C23 C8 109.500 3.000
JDR H23 C23 H23A 107.900 3.000
JDR H23 C23 C8 109.470 3.000
JDR H23A C23 C8 109.470 3.000
JDR C23 C8 C13 120.000 3.000
JDR C23 C8 C9 120.000 3.000
JDR C13 C8 C9 120.000 3.000
JDR C8 C13 H13 120.000 3.000
JDR C8 C13 C12 120.000 3.000
JDR H13 C13 C12 120.000 3.000
JDR C13 C12 H12 120.000 3.000
JDR C13 C12 C11 120.000 3.000
JDR H12 C12 C11 120.000 3.000
JDR C12 C11 S14 120.000 3.000
JDR C12 C11 C10 120.000 3.000
JDR S14 C11 C10 120.000 3.000
JDR C11 S14 N17 109.500 3.000
JDR C11 S14 O16 109.500 3.000
JDR C11 S14 O15 109.500 3.000
JDR N17 S14 O16 109.500 3.000
JDR N17 S14 O15 109.500 3.000
JDR O16 S14 O15 109.500 3.000
JDR S14 N17 HN1A 120.000 3.000
JDR S14 N17 HN17 120.000 3.000
JDR HN1A N17 HN17 120.000 3.000
JDR C11 C10 H10 120.000 3.000
JDR C11 C10 C9 120.000 3.000
JDR H10 C10 C9 120.000 3.000
JDR C10 C9 H9 120.000 3.000
JDR C10 C9 C8 120.000 3.000
JDR H9 C9 C8 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
JDR CONST_1 CL20 C6 N1 C2 180.000 0.000 0
JDR CONST_2 C6 N1 C2 N3 0.000 0.000 0
JDR CONST_3 CL20 C6 C5 C4 180.000 0.000 0
JDR var_1 C6 C5 C18 O19 -0.094 20.000 1
JDR CONST_4 C6 C5 C4 N7 180.000 0.000 0
JDR CONST_5 C5 C4 N3 C2 0.000 0.000 0
JDR CONST_6 C4 N3 C2 S21 180.000 0.000 0
JDR var_2 N3 C2 S21 C22 179.968 20.000 1
JDR var_3 C2 S21 C22 H22 179.994 20.000 1
JDR var_4 C5 C4 N7 C23 179.955 20.000 1
JDR var_5 C4 N7 C23 C8 -179.991 20.000 3
JDR var_6 N7 C23 C8 C13 -90.263 20.000 2
JDR CONST_7 C23 C8 C9 C10 180.000 0.000 0
JDR CONST_8 C23 C8 C13 C12 180.000 0.000 0
JDR CONST_9 C8 C13 C12 C11 0.000 0.000 0
JDR CONST_10 C13 C12 C11 C10 0.000 0.000 0
JDR var_7 C12 C11 S14 O15 23.513 20.000 1
JDR var_8 C11 S14 N17 HN17 149.974 20.000 1
JDR CONST_11 C12 C11 C10 C9 0.000 0.000 0
JDR CONST_12 C11 C10 C9 C8 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
JDR chir_01 S14 C11 O15 O16 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
JDR plan-1 N1 0.020
JDR plan-1 C2 0.020
JDR plan-1 C6 0.020
JDR plan-1 N3 0.020
JDR plan-1 C4 0.020
JDR plan-1 C5 0.020
JDR plan-1 S21 0.020
JDR plan-1 N7 0.020
JDR plan-1 C18 0.020
JDR plan-1 CL20 0.020
JDR plan-1 HN7 0.020
JDR plan-1 H18 0.020
JDR plan-2 N7 0.020
JDR plan-2 C4 0.020
JDR plan-2 C23 0.020
JDR plan-2 HN7 0.020
JDR plan-3 C8 0.020
JDR plan-3 C9 0.020
JDR plan-3 C13 0.020
JDR plan-3 C23 0.020
JDR plan-3 C10 0.020
JDR plan-3 C11 0.020
JDR plan-3 C12 0.020
JDR plan-3 H9 0.020
JDR plan-3 H10 0.020
JDR plan-3 S14 0.020
JDR plan-3 H12 0.020
JDR plan-3 H13 0.020
JDR plan-4 N17 0.020
JDR plan-4 S14 0.020
JDR plan-4 HN17 0.020
JDR plan-4 HN1A 0.020
JDR plan-5 C18 0.020
JDR plan-5 C5 0.020
JDR plan-5 O19 0.020
JDR plan-5 H18 0.020
# ------------------------------------------------------
|
