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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
JIN JIN '6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-' non-polymer 44 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JIN
#
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
JIN CL5 CL CL 0.000 0.000 0.000 0.000
JIN C20 C CR6 0.000 0.103 -1.717 0.192
JIN C15 C CR16 0.000 1.329 -2.327 -0.076
JIN H15 H H 0.000 2.174 -1.728 -0.391
JIN C19 C CR6 0.000 -0.992 -2.485 0.599
JIN C18 C CR6 0.000 -0.849 -3.869 0.737
JIN CL4 CL CL 0.000 -2.161 -4.882 1.235
JIN C17 C CR16 0.000 0.377 -4.480 0.469
JIN H17 H H 0.000 0.482 -5.552 0.575
JIN C16 C CR16 0.000 1.466 -3.708 0.063
JIN H16 H H 0.000 2.417 -4.182 -0.145
JIN C09 C CR6 0.000 -2.288 -1.839 0.883
JIN C12 C CR6 0.000 -2.620 -1.365 2.270
JIN O14 O O 0.000 -1.782 -1.493 3.164
JIN N11 N NR6 0.000 -3.879 -0.790 2.458
JIN C13 C CH3 0.000 -4.277 -0.310 3.779
JIN H133 H H 0.000 -3.497 -0.494 4.470
JIN H132 H H 0.000 -4.471 0.729 3.731
JIN H131 H H 0.000 -5.152 -0.820 4.089
JIN C06 C CR66 0.000 -4.824 -0.637 1.399
JIN C01 C CR66 0.000 -4.470 -1.082 0.134
JIN C02 C CR16 0.000 -5.414 -0.914 -0.868
JIN H02 H H 0.000 -5.165 -1.254 -1.865
JIN N03 N NRD6 0.000 -6.623 -0.352 -0.671
JIN C10 C CR16 0.000 -3.178 -1.696 -0.110
JIN H10 H H 0.000 -2.930 -2.043 -1.106
JIN N05 N NRD6 0.000 -6.027 -0.065 1.643
JIN C04 C CR6 0.000 -6.861 0.044 0.590
JIN N08 N NH1 0.000 -8.116 0.639 0.840
JIN HN08 H H 0.000 -8.706 0.700 0.022
JIN C27 C CR6 0.000 -8.708 1.164 2.005
JIN C26 C CR16 0.000 -9.628 2.208 1.912
JIN H26 H H 0.000 -9.889 2.615 0.942
JIN C31 C CR16 0.000 -10.214 2.729 3.066
JIN H31 H H 0.000 -10.930 3.539 2.992
JIN C28 C CR16 0.000 -8.373 0.643 3.257
JIN H28 H H 0.000 -7.658 -0.167 3.332
JIN C29 C CR6 0.000 -8.958 1.164 4.410
JIN C34 C CH3 0.000 -8.598 0.603 5.744
JIN H343 H H 0.000 -9.325 -0.110 6.031
JIN H342 H H 0.000 -7.649 0.139 5.684
JIN H341 H H 0.000 -8.567 1.385 6.456
JIN C30 C CR6 0.000 -9.878 2.207 4.316
JIN F35 F F 0.000 -10.447 2.715 5.418
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
JIN CL5 n/a C20 START
JIN C20 CL5 C19 .
JIN C15 C20 H15 .
JIN H15 C15 . .
JIN C19 C20 C09 .
JIN C18 C19 C17 .
JIN CL4 C18 . .
JIN C17 C18 C16 .
JIN H17 C17 . .
JIN C16 C17 H16 .
JIN H16 C16 . .
JIN C09 C19 C12 .
JIN C12 C09 N11 .
JIN O14 C12 . .
JIN N11 C12 C06 .
JIN C13 N11 H131 .
JIN H133 C13 . .
JIN H132 C13 . .
JIN H131 C13 . .
JIN C06 N11 N05 .
JIN C01 C06 C10 .
JIN C02 C01 N03 .
JIN H02 C02 . .
JIN N03 C02 . .
JIN C10 C01 H10 .
JIN H10 C10 . .
JIN N05 C06 C04 .
JIN C04 N05 N08 .
JIN N08 C04 C27 .
JIN HN08 N08 . .
JIN C27 N08 C28 .
JIN C26 C27 C31 .
JIN H26 C26 . .
JIN C31 C26 H31 .
JIN H31 C31 . .
JIN C28 C27 C29 .
JIN H28 C28 . .
JIN C29 C28 C30 .
JIN C34 C29 H341 .
JIN H343 C34 . .
JIN H342 C34 . .
JIN H341 C34 . .
JIN C30 C29 F35 .
JIN F35 C30 . END
JIN C10 C09 . ADD
JIN C15 C16 . ADD
JIN C30 C31 . ADD
JIN C04 N03 . 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
JIN C10 C01 single 1.390 0.020
JIN C10 C09 double 1.390 0.020
JIN H10 C10 single 1.083 0.020
JIN C12 C09 single 1.487 0.020
JIN N11 C12 single 1.410 0.020
JIN O14 C12 double 1.250 0.020
JIN C13 N11 single 1.465 0.020
JIN H131 C13 single 1.059 0.020
JIN H132 C13 single 1.059 0.020
JIN H133 C13 single 1.059 0.020
JIN C15 C16 double 1.390 0.020
JIN C15 C20 single 1.390 0.020
JIN H15 C15 single 1.083 0.020
JIN C16 C17 single 1.390 0.020
JIN H16 C16 single 1.083 0.020
JIN C18 C19 single 1.487 0.020
JIN C09 C19 single 1.487 0.020
JIN C19 C20 double 1.487 0.020
JIN C20 CL5 single 1.795 0.020
JIN C28 C27 single 1.390 0.020
JIN C27 N08 single 1.350 0.020
JIN C26 C27 double 1.390 0.020
JIN C30 C29 single 1.487 0.020
JIN F35 C30 single 1.345 0.020
JIN C30 C31 double 1.390 0.020
JIN C31 C26 single 1.390 0.020
JIN H31 C31 single 1.083 0.020
JIN C34 C29 single 1.506 0.020
JIN H341 C34 single 1.059 0.020
JIN H342 C34 single 1.059 0.020
JIN H343 C34 single 1.059 0.020
JIN C29 C28 double 1.390 0.020
JIN H28 C28 single 1.083 0.020
JIN H26 C26 single 1.083 0.020
JIN N08 C04 single 1.350 0.020
JIN HN08 N08 single 1.010 0.020
JIN C04 N03 single 1.350 0.020
JIN C04 N05 double 1.350 0.020
JIN N03 C02 double 1.337 0.020
JIN C02 C01 single 1.390 0.020
JIN H02 C02 single 1.083 0.020
JIN N05 C06 single 1.350 0.020
JIN C01 C06 double 1.490 0.020
JIN C06 N11 single 1.410 0.020
JIN CL4 C18 single 1.795 0.020
JIN C17 C18 double 1.390 0.020
JIN H17 C17 single 1.083 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
JIN CL5 C20 C15 120.000 3.000
JIN CL5 C20 C19 120.000 3.000
JIN C15 C20 C19 120.000 3.000
JIN C20 C15 H15 120.000 3.000
JIN C20 C15 C16 120.000 3.000
JIN H15 C15 C16 120.000 3.000
JIN C20 C19 C18 120.000 3.000
JIN C20 C19 C09 120.000 3.000
JIN C18 C19 C09 120.000 3.000
JIN C19 C18 CL4 120.000 3.000
JIN C19 C18 C17 120.000 3.000
JIN CL4 C18 C17 120.000 3.000
JIN C18 C17 H17 120.000 3.000
JIN C18 C17 C16 120.000 3.000
JIN H17 C17 C16 120.000 3.000
JIN C17 C16 H16 120.000 3.000
JIN C17 C16 C15 120.000 3.000
JIN H16 C16 C15 120.000 3.000
JIN C19 C09 C12 120.000 3.000
JIN C19 C09 C10 120.000 3.000
JIN C12 C09 C10 120.000 3.000
JIN C09 C12 O14 120.000 3.000
JIN C09 C12 N11 120.000 3.000
JIN O14 C12 N11 120.000 3.000
JIN C12 N11 C13 120.000 3.000
JIN C12 N11 C06 120.000 3.000
JIN C13 N11 C06 120.000 3.000
JIN N11 C13 H133 109.470 3.000
JIN N11 C13 H132 109.470 3.000
JIN N11 C13 H131 109.470 3.000
JIN H133 C13 H132 109.470 3.000
JIN H133 C13 H131 109.470 3.000
JIN H132 C13 H131 109.470 3.000
JIN N11 C06 C01 120.000 3.000
JIN N11 C06 N05 120.000 3.000
JIN C01 C06 N05 120.000 3.000
JIN C06 C01 C02 120.000 3.000
JIN C06 C01 C10 120.000 3.000
JIN C02 C01 C10 120.000 3.000
JIN C01 C02 H02 120.000 3.000
JIN C01 C02 N03 120.000 3.000
JIN H02 C02 N03 120.000 3.000
JIN C02 N03 C04 120.000 3.000
JIN C01 C10 H10 120.000 3.000
JIN C01 C10 C09 120.000 3.000
JIN H10 C10 C09 120.000 3.000
JIN C06 N05 C04 120.000 3.000
JIN N05 C04 N08 120.000 3.000
JIN N05 C04 N03 120.000 3.000
JIN N08 C04 N03 120.000 3.000
JIN C04 N08 HN08 120.000 3.000
JIN C04 N08 C27 120.000 3.000
JIN HN08 N08 C27 120.000 3.000
JIN N08 C27 C26 120.000 3.000
JIN N08 C27 C28 120.000 3.000
JIN C26 C27 C28 120.000 3.000
JIN C27 C26 H26 120.000 3.000
JIN C27 C26 C31 120.000 3.000
JIN H26 C26 C31 120.000 3.000
JIN C26 C31 H31 120.000 3.000
JIN C26 C31 C30 120.000 3.000
JIN H31 C31 C30 120.000 3.000
JIN C27 C28 H28 120.000 3.000
JIN C27 C28 C29 120.000 3.000
JIN H28 C28 C29 120.000 3.000
JIN C28 C29 C34 120.000 3.000
JIN C28 C29 C30 120.000 3.000
JIN C34 C29 C30 120.000 3.000
JIN C29 C34 H343 109.470 3.000
JIN C29 C34 H342 109.470 3.000
JIN C29 C34 H341 109.470 3.000
JIN H343 C34 H342 109.470 3.000
JIN H343 C34 H341 109.470 3.000
JIN H342 C34 H341 109.470 3.000
JIN C29 C30 F35 120.000 3.000
JIN C29 C30 C31 120.000 3.000
JIN F35 C30 C31 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
JIN CONST_1 CL5 C20 C15 C16 180.000 0.000 0
JIN CONST_2 C20 C15 C16 C17 0.000 0.000 0
JIN CONST_3 CL5 C20 C19 C09 0.000 0.000 0
JIN CONST_4 C20 C19 C18 C17 0.000 0.000 0
JIN CONST_5 C19 C18 C17 C16 0.000 0.000 0
JIN CONST_6 C18 C17 C16 C15 0.000 0.000 0
JIN CONST_7 C20 C19 C09 C12 180.000 0.000 0
JIN CONST_8 C19 C09 C12 N11 180.000 0.000 0
JIN CONST_9 C09 C12 N11 C06 0.000 0.000 0
JIN var_1 C12 N11 C13 H131 -120.936 20.000 1
JIN CONST_10 C12 N11 C06 N05 180.000 0.000 0
JIN CONST_11 N11 C06 C01 C10 0.000 0.000 0
JIN CONST_12 C06 C01 C02 N03 0.000 0.000 0
JIN CONST_13 C01 C02 N03 C04 0.000 0.000 0
JIN CONST_14 C06 C01 C10 C09 0.000 0.000 0
JIN CONST_15 C01 C10 C09 C19 180.000 0.000 0
JIN CONST_16 N11 C06 N05 C04 180.000 0.000 0
JIN CONST_17 C06 N05 C04 N08 180.000 0.000 0
JIN CONST_18 N05 C04 N03 C02 0.000 0.000 0
JIN var_2 N05 C04 N08 C27 -0.048 20.000 1
JIN var_3 C04 N08 C27 C28 -29.900 20.000 1
JIN CONST_19 N08 C27 C26 C31 180.000 0.000 0
JIN CONST_20 C27 C26 C31 C30 0.000 0.000 0
JIN CONST_21 N08 C27 C28 C29 180.000 0.000 0
JIN CONST_22 C27 C28 C29 C30 0.000 0.000 0
JIN var_4 C28 C29 C34 H341 143.282 20.000 1
JIN CONST_23 C28 C29 C30 F35 180.000 0.000 0
JIN CONST_24 C29 C30 C31 C26 0.000 0.000 0
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
JIN plan-1 C10 0.020
JIN plan-1 C09 0.020
JIN plan-1 C01 0.020
JIN plan-1 H10 0.020
JIN plan-1 C12 0.020
JIN plan-1 N11 0.020
JIN plan-1 O14 0.020
JIN plan-1 C13 0.020
JIN plan-1 C06 0.020
JIN plan-1 C19 0.020
JIN plan-1 C02 0.020
JIN plan-1 C04 0.020
JIN plan-1 N03 0.020
JIN plan-1 N05 0.020
JIN plan-1 N08 0.020
JIN plan-1 H02 0.020
JIN plan-1 HN08 0.020
JIN plan-2 C15 0.020
JIN plan-2 C16 0.020
JIN plan-2 C20 0.020
JIN plan-2 H15 0.020
JIN plan-2 C19 0.020
JIN plan-2 C18 0.020
JIN plan-2 C17 0.020
JIN plan-2 H16 0.020
JIN plan-2 C09 0.020
JIN plan-2 CL5 0.020
JIN plan-2 CL4 0.020
JIN plan-2 H17 0.020
JIN plan-3 C27 0.020
JIN plan-3 C28 0.020
JIN plan-3 C26 0.020
JIN plan-3 N08 0.020
JIN plan-3 C30 0.020
JIN plan-3 C31 0.020
JIN plan-3 C29 0.020
JIN plan-3 F35 0.020
JIN plan-3 H31 0.020
JIN plan-3 C34 0.020
JIN plan-3 H28 0.020
JIN plan-3 H26 0.020
JIN plan-3 HN08 0.020
JIN plan-4 N08 0.020
JIN plan-4 C27 0.020
JIN plan-4 C04 0.020
JIN plan-4 HN08 0.020
# ------------------------------------------------------
|
