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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
7X3 7X3 '"N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3' non-polymer 49 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7X3
#
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
7X3 CL1 CL CL 0.000 0.000 0.000 0.000
7X3 C28 C CR6 0.000 -1.157 -1.254 0.104
7X3 C3 C CR6 0.000 -2.347 -0.952 0.735
7X3 O2 O O2 0.000 -2.520 0.320 1.281
7X3 C1 C CH3 0.000 -3.770 0.327 1.977
7X3 H1C3 H H 0.000 -4.186 1.301 1.948
7X3 H1C2 H H 0.000 -4.437 -0.354 1.515
7X3 H1C1 H H 0.000 -3.616 0.041 2.985
7X3 C27 C CR16 0.000 -0.903 -2.494 -0.455
7X3 H27 H H 0.000 0.039 -2.700 -0.948
7X3 C6 C CR6 0.000 -1.897 -3.476 -0.366
7X3 C5 C CR16 0.000 -3.094 -3.200 0.267
7X3 H5 H H 0.000 -3.856 -3.966 0.338
7X3 C4 C CR16 0.000 -3.324 -1.943 0.813
7X3 H4 H H 0.000 -4.267 -1.732 1.301
7X3 N7 N NH1 0.000 -1.746 -4.777 -0.867
7X3 H7 H H 0.000 -2.341 -5.496 -0.480
7X3 C8 C CR6 0.000 -0.852 -5.153 -1.845
7X3 N26 N NRD6 0.000 -0.093 -4.252 -2.496
7X3 C12 C CR6 0.000 0.745 -4.725 -3.438
7X3 N11 N NRD6 0.000 0.809 -6.041 -3.711
7X3 C10 C CR16 0.000 0.040 -6.916 -3.060
7X3 H10 H H 0.000 0.099 -7.973 -3.289
7X3 N9 N NRD6 0.000 -0.790 -6.481 -2.141
7X3 N13 N NH1 0.000 1.576 -3.876 -4.161
7X3 H13 H H 0.000 2.258 -4.287 -4.782
7X3 C14 C CR6 0.000 1.516 -2.474 -4.073
7X3 C25 C CR16 0.000 2.681 -1.793 -4.433
7X3 H25 H H 0.000 3.550 -2.363 -4.740
7X3 C22 C CR6 0.000 2.757 -0.419 -4.408
7X3 O23 O O2 0.000 3.880 0.324 -4.737
7X3 C24 C CH3 0.000 5.062 -0.463 -4.999
7X3 H243 H H 0.000 5.910 0.015 -4.578
7X3 H242 H H 0.000 4.953 -1.426 -4.569
7X3 H241 H H 0.000 5.201 -0.562 -6.046
7X3 C19 C CR6 0.000 1.622 0.286 -4.024
7X3 O20 O O2 0.000 1.742 1.652 -4.032
7X3 C21 C CH3 0.000 2.017 2.049 -2.678
7X3 H213 H H 0.000 2.087 3.105 -2.624
7X3 H212 H H 0.000 1.236 1.716 -2.044
7X3 H211 H H 0.000 2.933 1.620 -2.361
7X3 C16 C CR6 0.000 0.422 -0.366 -3.676
7X3 C15 C CR16 0.000 0.352 -1.768 -3.703
7X3 H15 H H 0.000 -0.563 -2.289 -3.448
7X3 O17 O O2 0.000 -0.618 0.446 -3.318
7X3 C18 C CH3 0.000 -1.935 -0.143 -3.346
7X3 H183 H H 0.000 -1.890 -1.098 -3.803
7X3 H182 H H 0.000 -2.301 -0.245 -2.356
7X3 H181 H H 0.000 -2.593 0.479 -3.899
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
7X3 CL1 n/a C28 START
7X3 C28 CL1 C27 .
7X3 C3 C28 O2 .
7X3 O2 C3 C1 .
7X3 C1 O2 H1C1 .
7X3 H1C3 C1 . .
7X3 H1C2 C1 . .
7X3 H1C1 C1 . .
7X3 C27 C28 C6 .
7X3 H27 C27 . .
7X3 C6 C27 N7 .
7X3 C5 C6 C4 .
7X3 H5 C5 . .
7X3 C4 C5 H4 .
7X3 H4 C4 . .
7X3 N7 C6 C8 .
7X3 H7 N7 . .
7X3 C8 N7 N26 .
7X3 N26 C8 C12 .
7X3 C12 N26 N13 .
7X3 N11 C12 C10 .
7X3 C10 N11 N9 .
7X3 H10 C10 . .
7X3 N9 C10 . .
7X3 N13 C12 C14 .
7X3 H13 N13 . .
7X3 C14 N13 C25 .
7X3 C25 C14 C22 .
7X3 H25 C25 . .
7X3 C22 C25 C19 .
7X3 O23 C22 C24 .
7X3 C24 O23 H241 .
7X3 H243 C24 . .
7X3 H242 C24 . .
7X3 H241 C24 . .
7X3 C19 C22 C16 .
7X3 O20 C19 C21 .
7X3 C21 O20 H211 .
7X3 H213 C21 . .
7X3 H212 C21 . .
7X3 H211 C21 . .
7X3 C16 C19 O17 .
7X3 C15 C16 H15 .
7X3 H15 C15 . .
7X3 O17 C16 C18 .
7X3 C18 O17 H181 .
7X3 H183 C18 . .
7X3 H182 C18 . .
7X3 H181 C18 . END
7X3 C3 C4 . ADD
7X3 C8 N9 . ADD
7X3 C14 C15 . 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
7X3 C1 O2 single 1.426 0.020
7X3 O2 C3 single 1.370 0.020
7X3 C3 C4 single 1.390 0.020
7X3 C3 C28 double 1.487 0.020
7X3 C4 C5 double 1.390 0.020
7X3 C5 C6 single 1.390 0.020
7X3 N7 C6 single 1.350 0.020
7X3 C6 C27 double 1.390 0.020
7X3 C8 N7 single 1.350 0.020
7X3 C8 N9 single 1.350 0.020
7X3 N26 C8 double 1.350 0.020
7X3 N9 C10 double 1.337 0.020
7X3 C10 N11 single 1.337 0.020
7X3 N11 C12 double 1.350 0.020
7X3 N13 C12 single 1.350 0.020
7X3 C12 N26 single 1.350 0.020
7X3 C14 N13 single 1.350 0.020
7X3 C14 C15 single 1.390 0.020
7X3 C25 C14 double 1.390 0.020
7X3 C15 C16 double 1.390 0.020
7X3 O17 C16 single 1.370 0.020
7X3 C16 C19 single 1.487 0.020
7X3 C18 O17 single 1.426 0.020
7X3 O20 C19 single 1.370 0.020
7X3 C19 C22 double 1.487 0.020
7X3 C21 O20 single 1.426 0.020
7X3 O23 C22 single 1.370 0.020
7X3 C22 C25 single 1.390 0.020
7X3 C24 O23 single 1.426 0.020
7X3 C27 C28 single 1.390 0.020
7X3 C28 CL1 single 1.795 0.020
7X3 H1C1 C1 single 1.059 0.020
7X3 H1C2 C1 single 1.059 0.020
7X3 H1C3 C1 single 1.059 0.020
7X3 H4 C4 single 1.083 0.020
7X3 H5 C5 single 1.083 0.020
7X3 H7 N7 single 1.010 0.020
7X3 H27 C27 single 1.083 0.020
7X3 H10 C10 single 1.083 0.020
7X3 H13 N13 single 1.010 0.020
7X3 H15 C15 single 1.083 0.020
7X3 H25 C25 single 1.083 0.020
7X3 H181 C18 single 1.059 0.020
7X3 H182 C18 single 1.059 0.020
7X3 H183 C18 single 1.059 0.020
7X3 H211 C21 single 1.059 0.020
7X3 H212 C21 single 1.059 0.020
7X3 H213 C21 single 1.059 0.020
7X3 H241 C24 single 1.059 0.020
7X3 H242 C24 single 1.059 0.020
7X3 H243 C24 single 1.059 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
7X3 CL1 C28 C3 120.000 3.000
7X3 CL1 C28 C27 120.000 3.000
7X3 C3 C28 C27 120.000 3.000
7X3 C28 C3 O2 120.000 3.000
7X3 C28 C3 C4 120.000 3.000
7X3 O2 C3 C4 120.000 3.000
7X3 C3 O2 C1 120.000 3.000
7X3 O2 C1 H1C3 109.470 3.000
7X3 O2 C1 H1C2 109.470 3.000
7X3 O2 C1 H1C1 109.470 3.000
7X3 H1C3 C1 H1C2 109.470 3.000
7X3 H1C3 C1 H1C1 109.470 3.000
7X3 H1C2 C1 H1C1 109.470 3.000
7X3 C28 C27 H27 120.000 3.000
7X3 C28 C27 C6 120.000 3.000
7X3 H27 C27 C6 120.000 3.000
7X3 C27 C6 C5 120.000 3.000
7X3 C27 C6 N7 120.000 3.000
7X3 C5 C6 N7 120.000 3.000
7X3 C6 C5 H5 120.000 3.000
7X3 C6 C5 C4 120.000 3.000
7X3 H5 C5 C4 120.000 3.000
7X3 C5 C4 H4 120.000 3.000
7X3 C5 C4 C3 120.000 3.000
7X3 H4 C4 C3 120.000 3.000
7X3 C6 N7 H7 120.000 3.000
7X3 C6 N7 C8 120.000 3.000
7X3 H7 N7 C8 120.000 3.000
7X3 N7 C8 N26 120.000 3.000
7X3 N7 C8 N9 120.000 3.000
7X3 N26 C8 N9 120.000 3.000
7X3 C8 N26 C12 120.000 3.000
7X3 N26 C12 N11 120.000 3.000
7X3 N26 C12 N13 120.000 3.000
7X3 N11 C12 N13 120.000 3.000
7X3 C12 N11 C10 120.000 3.000
7X3 N11 C10 H10 120.000 3.000
7X3 N11 C10 N9 120.000 3.000
7X3 H10 C10 N9 120.000 3.000
7X3 C10 N9 C8 120.000 3.000
7X3 C12 N13 H13 120.000 3.000
7X3 C12 N13 C14 120.000 3.000
7X3 H13 N13 C14 120.000 3.000
7X3 N13 C14 C25 120.000 3.000
7X3 N13 C14 C15 120.000 3.000
7X3 C25 C14 C15 120.000 3.000
7X3 C14 C25 H25 120.000 3.000
7X3 C14 C25 C22 120.000 3.000
7X3 H25 C25 C22 120.000 3.000
7X3 C25 C22 O23 120.000 3.000
7X3 C25 C22 C19 120.000 3.000
7X3 O23 C22 C19 120.000 3.000
7X3 C22 O23 C24 120.000 3.000
7X3 O23 C24 H243 109.470 3.000
7X3 O23 C24 H242 109.470 3.000
7X3 O23 C24 H241 109.470 3.000
7X3 H243 C24 H242 109.470 3.000
7X3 H243 C24 H241 109.470 3.000
7X3 H242 C24 H241 109.470 3.000
7X3 C22 C19 O20 120.000 3.000
7X3 C22 C19 C16 120.000 3.000
7X3 O20 C19 C16 120.000 3.000
7X3 C19 O20 C21 120.000 3.000
7X3 O20 C21 H213 109.470 3.000
7X3 O20 C21 H212 109.470 3.000
7X3 O20 C21 H211 109.470 3.000
7X3 H213 C21 H212 109.470 3.000
7X3 H213 C21 H211 109.470 3.000
7X3 H212 C21 H211 109.470 3.000
7X3 C19 C16 C15 120.000 3.000
7X3 C19 C16 O17 120.000 3.000
7X3 C15 C16 O17 120.000 3.000
7X3 C16 C15 H15 120.000 3.000
7X3 C16 C15 C14 120.000 3.000
7X3 H15 C15 C14 120.000 3.000
7X3 C16 O17 C18 120.000 3.000
7X3 O17 C18 H183 109.470 3.000
7X3 O17 C18 H182 109.470 3.000
7X3 O17 C18 H181 109.470 3.000
7X3 H183 C18 H182 109.470 3.000
7X3 H183 C18 H181 109.470 3.000
7X3 H182 C18 H181 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
7X3 CONST_1 CL1 C28 C3 O2 0.000 0.000 0
7X3 CONST_2 C28 C3 C4 C5 0.000 0.000 0
7X3 var_1 C28 C3 O2 C1 -174.616 20.000 1
7X3 var_2 C3 O2 C1 H1C1 90.387 20.000 1
7X3 CONST_3 CL1 C28 C27 C6 180.000 0.000 0
7X3 CONST_4 C28 C27 C6 N7 180.000 0.000 0
7X3 CONST_5 C27 C6 C5 C4 0.000 0.000 0
7X3 CONST_6 C6 C5 C4 C3 0.000 0.000 0
7X3 var_3 C27 C6 N7 C8 -21.738 20.000 1
7X3 var_4 C6 N7 C8 N26 -5.344 20.000 1
7X3 CONST_7 N7 C8 N9 C10 180.000 0.000 0
7X3 CONST_8 N7 C8 N26 C12 180.000 0.000 0
7X3 CONST_9 C8 N26 C12 N13 180.000 0.000 0
7X3 CONST_10 N26 C12 N11 C10 0.000 0.000 0
7X3 CONST_11 C12 N11 C10 N9 0.000 0.000 0
7X3 CONST_12 N11 C10 N9 C8 0.000 0.000 0
7X3 var_5 N26 C12 N13 C14 -6.687 20.000 1
7X3 var_6 C12 N13 C14 C25 156.708 20.000 1
7X3 CONST_13 N13 C14 C15 C16 180.000 0.000 0
7X3 CONST_14 N13 C14 C25 C22 180.000 0.000 0
7X3 CONST_15 C14 C25 C22 C19 0.000 0.000 0
7X3 var_7 C25 C22 O23 C24 -5.816 20.000 1
7X3 var_8 C22 O23 C24 H241 100.120 20.000 1
7X3 CONST_16 C25 C22 C19 C16 0.000 0.000 0
7X3 var_9 C22 C19 O20 C21 -97.961 20.000 1
7X3 var_10 C19 O20 C21 H211 61.848 20.000 1
7X3 CONST_17 C22 C19 C16 O17 180.000 0.000 0
7X3 CONST_18 C19 C16 C15 C14 0.000 0.000 0
7X3 var_11 C19 C16 O17 C18 162.148 20.000 1
7X3 var_12 C16 O17 C18 H181 -129.227 20.000 1
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
7X3 plan-1 C3 0.020
7X3 plan-1 O2 0.020
7X3 plan-1 C4 0.020
7X3 plan-1 C28 0.020
7X3 plan-1 C5 0.020
7X3 plan-1 C6 0.020
7X3 plan-1 C27 0.020
7X3 plan-1 H4 0.020
7X3 plan-1 H5 0.020
7X3 plan-1 N7 0.020
7X3 plan-1 H27 0.020
7X3 plan-1 CL1 0.020
7X3 plan-1 H7 0.020
7X3 plan-2 N7 0.020
7X3 plan-2 C6 0.020
7X3 plan-2 C8 0.020
7X3 plan-2 H7 0.020
7X3 plan-3 C8 0.020
7X3 plan-3 N7 0.020
7X3 plan-3 N9 0.020
7X3 plan-3 N26 0.020
7X3 plan-3 C10 0.020
7X3 plan-3 N11 0.020
7X3 plan-3 C12 0.020
7X3 plan-3 H10 0.020
7X3 plan-3 N13 0.020
7X3 plan-3 H7 0.020
7X3 plan-3 H13 0.020
7X3 plan-4 N13 0.020
7X3 plan-4 C12 0.020
7X3 plan-4 C14 0.020
7X3 plan-4 H13 0.020
7X3 plan-5 C14 0.020
7X3 plan-5 N13 0.020
7X3 plan-5 C15 0.020
7X3 plan-5 C25 0.020
7X3 plan-5 C16 0.020
7X3 plan-5 C19 0.020
7X3 plan-5 C22 0.020
7X3 plan-5 H15 0.020
7X3 plan-5 O17 0.020
7X3 plan-5 O20 0.020
7X3 plan-5 O23 0.020
7X3 plan-5 H25 0.020
7X3 plan-5 H13 0.020
# ------------------------------------------------------
|
