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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
WRA WRA '6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPH' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WRA
#
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
WRA CL3 CL CL 0.000 0.000 0.000 0.000
WRA C16 C CR6 0.000 -1.192 0.012 -1.262
WRA C15 C CR6 0.000 -0.795 0.006 -2.588
WRA CL2 CL CL 0.000 0.895 -0.013 -2.988
WRA C14 C CR16 0.000 -1.741 0.013 -3.595
WRA H14 H H 0.000 -1.428 0.011 -4.632
WRA C13 C CR6 0.000 -3.088 0.023 -3.280
WRA CL1 CL CL 0.000 -4.277 0.034 -4.544
WRA C17 C CR16 0.000 -2.537 0.026 -0.942
WRA H17 H H 0.000 -2.848 0.029 0.095
WRA C12 C CR6 0.000 -3.487 0.035 -1.950
WRA O11 O O2 0.000 -4.811 0.048 -1.637
WRA C10 C CH2 0.000 -4.898 0.050 -0.211
WRA H101 H H 0.000 -4.396 0.936 0.183
WRA H102 H H 0.000 -4.415 -0.846 0.184
WRA C9 C CH2 0.000 -6.369 0.066 0.209
WRA H91 H H 0.000 -6.869 -0.820 -0.186
WRA H92 H H 0.000 -6.850 0.962 -0.188
WRA C8 C CH2 0.000 -6.462 0.069 1.736
WRA H81 H H 0.000 -5.960 0.955 2.129
WRA H82 H H 0.000 -5.978 -0.827 2.131
WRA O7 O O2 0.000 -7.836 0.083 2.130
WRA N6 N NR6 0.000 -7.856 0.084 3.545
WRA C1 C CT 0.000 -7.881 -1.172 4.308
WRA CM2 C CH3 0.000 -8.373 -2.310 3.414
WRA H23 H H 0.000 -9.347 -2.086 3.062
WRA H22 H H 0.000 -7.717 -2.421 2.590
WRA H21 H H 0.000 -8.398 -3.211 3.970
WRA CM1 C CH3 0.000 -6.475 -1.490 4.820
WRA H13 H H 0.000 -5.815 -1.602 3.998
WRA H12 H H 0.000 -6.136 -0.700 5.439
WRA H11 H H 0.000 -6.497 -2.390 5.378
WRA C5 C CR6 0.000 -7.855 1.261 4.256
WRA NH2 N NH2 0.000 -7.260 2.382 3.748
WRA HH22 H H 0.000 -6.814 2.355 2.839
WRA HH21 H H 0.000 -7.262 3.245 4.277
WRA N4 N NRD6 0.000 -8.441 1.286 5.437
WRA C3 C CR6 0.000 -9.006 0.180 5.952
WRA N2 N NRD6 0.000 -8.794 -1.004 5.444
WRA NH1 N NH2 0.000 -9.834 0.300 7.050
WRA HH12 H H 0.000 -10.271 -0.521 7.457
WRA HH11 H H 0.000 -10.015 1.209 7.462
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
WRA CL3 n/a C16 START
WRA C16 CL3 C17 .
WRA C15 C16 C14 .
WRA CL2 C15 . .
WRA C14 C15 C13 .
WRA H14 C14 . .
WRA C13 C14 CL1 .
WRA CL1 C13 . .
WRA C17 C16 C12 .
WRA H17 C17 . .
WRA C12 C17 O11 .
WRA O11 C12 C10 .
WRA C10 O11 C9 .
WRA H101 C10 . .
WRA H102 C10 . .
WRA C9 C10 C8 .
WRA H91 C9 . .
WRA H92 C9 . .
WRA C8 C9 O7 .
WRA H81 C8 . .
WRA H82 C8 . .
WRA O7 C8 N6 .
WRA N6 O7 C5 .
WRA C1 N6 CM1 .
WRA CM2 C1 H21 .
WRA H23 CM2 . .
WRA H22 CM2 . .
WRA H21 CM2 . .
WRA CM1 C1 H11 .
WRA H13 CM1 . .
WRA H12 CM1 . .
WRA H11 CM1 . .
WRA C5 N6 N4 .
WRA NH2 C5 HH21 .
WRA HH22 NH2 . .
WRA HH21 NH2 . .
WRA N4 C5 C3 .
WRA C3 N4 NH1 .
WRA N2 C3 . .
WRA NH1 C3 HH11 .
WRA HH12 NH1 . .
WRA HH11 NH1 . END
WRA C1 N2 . ADD
WRA C12 C13 . 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
WRA C1 N2 single 1.462 0.020
WRA C1 N6 single 1.465 0.020
WRA CM1 C1 single 1.524 0.020
WRA CM2 C1 single 1.524 0.020
WRA N2 C3 double 1.350 0.020
WRA C3 N4 single 1.350 0.020
WRA NH1 C3 single 1.355 0.020
WRA N4 C5 double 1.350 0.020
WRA C5 N6 single 1.410 0.020
WRA NH2 C5 single 1.355 0.020
WRA N6 O7 single 1.335 0.020
WRA O7 C8 single 1.426 0.020
WRA C8 C9 single 1.524 0.020
WRA H81 C8 single 1.092 0.020
WRA H82 C8 single 1.092 0.020
WRA C9 C10 single 1.524 0.020
WRA H91 C9 single 1.092 0.020
WRA H92 C9 single 1.092 0.020
WRA C10 O11 single 1.426 0.020
WRA H101 C10 single 1.092 0.020
WRA H102 C10 single 1.092 0.020
WRA O11 C12 single 1.370 0.020
WRA C12 C13 single 1.487 0.020
WRA C12 C17 double 1.390 0.020
WRA C13 C14 double 1.390 0.020
WRA CL1 C13 single 1.795 0.020
WRA C14 C15 single 1.390 0.020
WRA H14 C14 single 1.083 0.020
WRA C15 C16 double 1.487 0.020
WRA CL2 C15 single 1.795 0.020
WRA C17 C16 single 1.390 0.020
WRA C16 CL3 single 1.795 0.020
WRA H17 C17 single 1.083 0.020
WRA H11 CM1 single 1.059 0.020
WRA H12 CM1 single 1.059 0.020
WRA H13 CM1 single 1.059 0.020
WRA H21 CM2 single 1.059 0.020
WRA H22 CM2 single 1.059 0.020
WRA H23 CM2 single 1.059 0.020
WRA HH11 NH1 single 1.010 0.020
WRA HH12 NH1 single 1.010 0.020
WRA HH21 NH2 single 1.010 0.020
WRA HH22 NH2 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
WRA CL3 C16 C15 120.000 3.000
WRA CL3 C16 C17 120.000 3.000
WRA C15 C16 C17 120.000 3.000
WRA C16 C15 CL2 120.000 3.000
WRA C16 C15 C14 120.000 3.000
WRA CL2 C15 C14 120.000 3.000
WRA C15 C14 H14 120.000 3.000
WRA C15 C14 C13 120.000 3.000
WRA H14 C14 C13 120.000 3.000
WRA C14 C13 CL1 120.000 3.000
WRA C14 C13 C12 120.000 3.000
WRA CL1 C13 C12 120.000 3.000
WRA C16 C17 H17 120.000 3.000
WRA C16 C17 C12 120.000 3.000
WRA H17 C17 C12 120.000 3.000
WRA C17 C12 O11 120.000 3.000
WRA C17 C12 C13 120.000 3.000
WRA O11 C12 C13 120.000 3.000
WRA C12 O11 C10 120.000 3.000
WRA O11 C10 H101 109.470 3.000
WRA O11 C10 H102 109.470 3.000
WRA O11 C10 C9 109.470 3.000
WRA H101 C10 H102 107.900 3.000
WRA H101 C10 C9 109.470 3.000
WRA H102 C10 C9 109.470 3.000
WRA C10 C9 H91 109.470 3.000
WRA C10 C9 H92 109.470 3.000
WRA C10 C9 C8 111.000 3.000
WRA H91 C9 H92 107.900 3.000
WRA H91 C9 C8 109.470 3.000
WRA H92 C9 C8 109.470 3.000
WRA C9 C8 H81 109.470 3.000
WRA C9 C8 H82 109.470 3.000
WRA C9 C8 O7 109.470 3.000
WRA H81 C8 H82 107.900 3.000
WRA H81 C8 O7 109.470 3.000
WRA H82 C8 O7 109.470 3.000
WRA C8 O7 N6 120.000 3.000
WRA O7 N6 C1 120.000 3.000
WRA O7 N6 C5 120.000 3.000
WRA C1 N6 C5 120.000 3.000
WRA N6 C1 CM2 109.500 3.000
WRA N6 C1 CM1 109.500 3.000
WRA N6 C1 N2 109.500 3.000
WRA CM2 C1 CM1 111.000 3.000
WRA CM2 C1 N2 109.500 3.000
WRA CM1 C1 N2 109.500 3.000
WRA C1 CM2 H23 109.470 3.000
WRA C1 CM2 H22 109.470 3.000
WRA C1 CM2 H21 109.470 3.000
WRA H23 CM2 H22 109.470 3.000
WRA H23 CM2 H21 109.470 3.000
WRA H22 CM2 H21 109.470 3.000
WRA C1 CM1 H13 109.470 3.000
WRA C1 CM1 H12 109.470 3.000
WRA C1 CM1 H11 109.470 3.000
WRA H13 CM1 H12 109.470 3.000
WRA H13 CM1 H11 109.470 3.000
WRA H12 CM1 H11 109.470 3.000
WRA N6 C5 NH2 120.000 3.000
WRA N6 C5 N4 120.000 3.000
WRA NH2 C5 N4 120.000 3.000
WRA C5 NH2 HH22 120.000 3.000
WRA C5 NH2 HH21 120.000 3.000
WRA HH22 NH2 HH21 120.000 3.000
WRA C5 N4 C3 120.000 3.000
WRA N4 C3 N2 120.000 3.000
WRA N4 C3 NH1 120.000 3.000
WRA N2 C3 NH1 120.000 3.000
WRA C3 N2 C1 120.000 3.000
WRA C3 NH1 HH12 120.000 3.000
WRA C3 NH1 HH11 120.000 3.000
WRA HH12 NH1 HH11 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
WRA CONST_1 CL3 C16 C15 C14 180.000 0.000 0
WRA CONST_2 C16 C15 C14 C13 0.000 0.000 0
WRA CONST_3 C15 C14 C13 CL1 180.000 0.000 0
WRA CONST_4 CL3 C16 C17 C12 180.000 0.000 0
WRA CONST_5 C16 C17 C12 O11 180.000 0.000 0
WRA CONST_6 C17 C12 C13 C14 0.000 0.000 0
WRA var_1 C17 C12 O11 C10 -0.010 20.000 1
WRA var_2 C12 O11 C10 C9 179.962 20.000 1
WRA var_3 O11 C10 C9 C8 -179.966 20.000 3
WRA var_4 C10 C9 C8 O7 -179.974 20.000 3
WRA var_5 C9 C8 O7 N6 179.962 20.000 1
WRA var_6 C8 O7 N6 C5 90.054 20.000 1
WRA var_7 O7 N6 C1 CM1 90.000 20.000 1
WRA CONST_7 N6 C1 N2 C3 -30.000 0.000 0
WRA var_8 N6 C1 CM2 H21 -179.501 20.000 1
WRA var_9 N6 C1 CM1 H11 179.406 20.000 1
WRA CONST_8 O7 N6 C5 N4 150.000 0.000 0
WRA CONST_9 N6 C5 NH2 HH21 -179.912 0.000 0
WRA CONST_10 N6 C5 N4 C3 0.000 0.000 0
WRA CONST_11 C5 N4 C3 NH1 180.000 0.000 0
WRA CONST_12 N4 C3 N2 C1 0.000 0.000 0
WRA CONST_13 N4 C3 NH1 HH11 0.088 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
WRA chir_01 C1 N2 N6 CM1 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
WRA plan-1 N2 0.020
WRA plan-1 C1 0.020
WRA plan-1 C3 0.020
WRA plan-1 N4 0.020
WRA plan-1 C5 0.020
WRA plan-1 N6 0.020
WRA plan-1 NH1 0.020
WRA plan-1 NH2 0.020
WRA plan-1 O7 0.020
WRA plan-1 HH12 0.020
WRA plan-1 HH11 0.020
WRA plan-1 HH22 0.020
WRA plan-1 HH21 0.020
WRA plan-2 C12 0.020
WRA plan-2 O11 0.020
WRA plan-2 C13 0.020
WRA plan-2 C17 0.020
WRA plan-2 C14 0.020
WRA plan-2 C15 0.020
WRA plan-2 C16 0.020
WRA plan-2 CL1 0.020
WRA plan-2 H14 0.020
WRA plan-2 CL2 0.020
WRA plan-2 CL3 0.020
WRA plan-2 H17 0.020
WRA plan-3 NH1 0.020
WRA plan-3 C3 0.020
WRA plan-3 HH11 0.020
WRA plan-3 HH12 0.020
WRA plan-4 NH2 0.020
WRA plan-4 C5 0.020
WRA plan-4 HH21 0.020
WRA plan-4 HH22 0.020
# ------------------------------------------------------
|
