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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
340 340 '5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMET' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_340
#
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
340 O11 O O 0.000 0.000 0.000 0.000
340 C2 C CR6 0.000 -0.993 -0.105 -0.695
340 C3 C CR56 0.000 -2.324 -0.170 -0.070
340 N7 N NR5 0.000 -2.744 -0.139 1.229
340 C12 C CH3 0.000 -1.874 -0.019 2.401
340 H123 H H 0.000 -2.323 -0.513 3.220
340 H122 H H 0.000 -0.938 -0.463 2.186
340 H121 H H 0.000 -1.739 1.004 2.631
340 C8 C CR5 0.000 -4.096 -0.234 1.260
340 C37 C CH3 0.000 -4.943 -0.234 2.507
340 H373 H H 0.000 -5.818 -0.807 2.339
340 H372 H H 0.000 -4.392 -0.657 3.307
340 H371 H H 0.000 -5.213 0.760 2.751
340 C9 C CR5 0.000 -4.564 -0.329 -0.009
340 C4 C CR56 0.000 -3.452 -0.290 -0.871
340 C5 C CR6 0.000 -3.305 -0.345 -2.339
340 O10 O O 0.000 -4.285 -0.445 -3.048
340 C6 C CR6 0.000 -1.949 -0.282 -2.942
340 O44 O O2 0.000 -1.807 -0.336 -4.287
340 C45 C CH3 0.000 -0.421 -0.129 -4.565
340 H453 H H 0.000 -0.124 0.818 -4.194
340 H452 H H 0.000 0.151 -0.887 -4.096
340 H451 H H 0.000 -0.261 -0.163 -5.611
340 C1 C CR16 0.000 -0.861 -0.166 -2.156
340 H11 H H 0.000 0.122 -0.118 -2.608
340 C19 C CH2 0.000 -6.008 -0.452 -0.420
340 H191 H H 0.000 -6.565 -0.973 0.361
340 H192 H H 0.000 -6.073 -1.019 -1.351
340 O20 O O2 0.000 -6.561 0.850 -0.614
340 C24 C CR6 0.000 -7.857 0.675 -0.980
340 C29 C CR16 0.000 -8.379 -0.604 -1.102
340 H291 H H 0.000 -7.752 -1.465 -0.909
340 C28 C CR16 0.000 -9.699 -0.778 -1.469
340 H281 H H 0.000 -10.110 -1.777 -1.555
340 C27 C CR16 0.000 -10.497 0.321 -1.728
340 H271 H H 0.000 -11.530 0.182 -2.022
340 C26 C CR16 0.000 -9.979 1.597 -1.614
340 H261 H H 0.000 -10.606 2.456 -1.816
340 C25 C CR16 0.000 -8.661 1.776 -1.241
340 H251 H H 0.000 -8.254 2.776 -1.152
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
340 O11 n/a C2 START
340 C2 O11 C3 .
340 C3 C2 N7 .
340 N7 C3 C8 .
340 C12 N7 H121 .
340 H123 C12 . .
340 H122 C12 . .
340 H121 C12 . .
340 C8 N7 C9 .
340 C37 C8 H371 .
340 H373 C37 . .
340 H372 C37 . .
340 H371 C37 . .
340 C9 C8 C19 .
340 C4 C9 C5 .
340 C5 C4 C6 .
340 O10 C5 . .
340 C6 C5 C1 .
340 O44 C6 C45 .
340 C45 O44 H451 .
340 H453 C45 . .
340 H452 C45 . .
340 H451 C45 . .
340 C1 C6 H11 .
340 H11 C1 . .
340 C19 C9 O20 .
340 H191 C19 . .
340 H192 C19 . .
340 O20 C19 C24 .
340 C24 O20 C29 .
340 C29 C24 C28 .
340 H291 C29 . .
340 C28 C29 C27 .
340 H281 C28 . .
340 C27 C28 C26 .
340 H271 C27 . .
340 C26 C27 C25 .
340 H261 C26 . .
340 C25 C26 H251 .
340 H251 C25 . END
340 C1 C2 . ADD
340 C3 C4 . ADD
340 C24 C25 . 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
340 C1 C2 single 1.390 0.020
340 C1 C6 double 1.390 0.020
340 H11 C1 single 1.083 0.020
340 C3 C2 single 1.490 0.020
340 C2 O11 double 1.250 0.020
340 C3 C4 double 1.490 0.020
340 N7 C3 single 1.337 0.020
340 C5 C4 single 1.490 0.020
340 C4 C9 single 1.490 0.020
340 C6 C5 single 1.487 0.020
340 O10 C5 double 1.250 0.020
340 O44 C6 single 1.370 0.020
340 C8 N7 single 1.337 0.020
340 C12 N7 single 1.485 0.020
340 C9 C8 double 1.490 0.020
340 C37 C8 single 1.506 0.020
340 C19 C9 single 1.510 0.020
340 H121 C12 single 1.059 0.020
340 H122 C12 single 1.059 0.020
340 H123 C12 single 1.059 0.020
340 O20 C19 single 1.426 0.020
340 H191 C19 single 1.092 0.020
340 H192 C19 single 1.092 0.020
340 C24 O20 single 1.370 0.020
340 C24 C25 double 1.390 0.020
340 C29 C24 single 1.390 0.020
340 C25 C26 single 1.390 0.020
340 H251 C25 single 1.083 0.020
340 C26 C27 double 1.390 0.020
340 H261 C26 single 1.083 0.020
340 C27 C28 single 1.390 0.020
340 H271 C27 single 1.083 0.020
340 C28 C29 double 1.390 0.020
340 H281 C28 single 1.083 0.020
340 H291 C29 single 1.083 0.020
340 H371 C37 single 1.059 0.020
340 H372 C37 single 1.059 0.020
340 H373 C37 single 1.059 0.020
340 C45 O44 single 1.426 0.020
340 H451 C45 single 1.059 0.020
340 H452 C45 single 1.059 0.020
340 H453 C45 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
340 O11 C2 C3 120.000 3.000
340 O11 C2 C1 120.000 3.000
340 C3 C2 C1 120.000 3.000
340 C2 C3 N7 120.000 3.000
340 C2 C3 C4 120.000 3.000
340 N7 C3 C4 108.000 3.000
340 C3 N7 C12 126.000 3.000
340 C3 N7 C8 108.000 3.000
340 C12 N7 C8 126.000 3.000
340 N7 C12 H123 109.470 3.000
340 N7 C12 H122 109.470 3.000
340 N7 C12 H121 109.470 3.000
340 H123 C12 H122 109.470 3.000
340 H123 C12 H121 109.470 3.000
340 H122 C12 H121 109.470 3.000
340 N7 C8 C37 126.000 3.000
340 N7 C8 C9 108.000 3.000
340 C37 C8 C9 126.000 3.000
340 C8 C37 H373 109.470 3.000
340 C8 C37 H372 109.470 3.000
340 C8 C37 H371 109.470 3.000
340 H373 C37 H372 109.470 3.000
340 H373 C37 H371 109.470 3.000
340 H372 C37 H371 109.470 3.000
340 C8 C9 C4 108.000 3.000
340 C8 C9 C19 126.000 3.000
340 C4 C9 C19 126.000 3.000
340 C9 C4 C5 132.000 3.000
340 C9 C4 C3 108.000 3.000
340 C5 C4 C3 120.000 3.000
340 C4 C5 O10 120.000 3.000
340 C4 C5 C6 120.000 3.000
340 O10 C5 C6 120.000 3.000
340 C5 C6 O44 120.000 3.000
340 C5 C6 C1 120.000 3.000
340 O44 C6 C1 120.000 3.000
340 C6 O44 C45 120.000 3.000
340 O44 C45 H453 109.470 3.000
340 O44 C45 H452 109.470 3.000
340 O44 C45 H451 109.470 3.000
340 H453 C45 H452 109.470 3.000
340 H453 C45 H451 109.470 3.000
340 H452 C45 H451 109.470 3.000
340 C6 C1 H11 120.000 3.000
340 C6 C1 C2 120.000 3.000
340 H11 C1 C2 120.000 3.000
340 C9 C19 H191 109.470 3.000
340 C9 C19 H192 109.470 3.000
340 C9 C19 O20 109.500 3.000
340 H191 C19 H192 107.900 3.000
340 H191 C19 O20 109.470 3.000
340 H192 C19 O20 109.470 3.000
340 C19 O20 C24 120.000 3.000
340 O20 C24 C29 120.000 3.000
340 O20 C24 C25 120.000 3.000
340 C29 C24 C25 120.000 3.000
340 C24 C29 H291 120.000 3.000
340 C24 C29 C28 120.000 3.000
340 H291 C29 C28 120.000 3.000
340 C29 C28 H281 120.000 3.000
340 C29 C28 C27 120.000 3.000
340 H281 C28 C27 120.000 3.000
340 C28 C27 H271 120.000 3.000
340 C28 C27 C26 120.000 3.000
340 H271 C27 C26 120.000 3.000
340 C27 C26 H261 120.000 3.000
340 C27 C26 C25 120.000 3.000
340 H261 C26 C25 120.000 3.000
340 C26 C25 H251 120.000 3.000
340 C26 C25 C24 120.000 3.000
340 H251 C25 C24 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
340 CONST_1 O11 C2 C3 N7 0.000 0.000 0
340 CONST_2 C2 C3 C4 C9 180.000 0.000 0
340 CONST_3 C2 C3 N7 C8 180.000 0.000 0
340 var_1 C3 N7 C12 H121 89.939 20.000 1
340 CONST_4 C3 N7 C8 C9 0.000 0.000 0
340 var_2 N7 C8 C37 H371 90.073 20.000 1
340 CONST_5 N7 C8 C9 C19 180.000 0.000 0
340 CONST_6 C8 C9 C4 C5 180.000 0.000 0
340 CONST_7 C9 C4 C5 C6 180.000 0.000 0
340 CONST_8 C4 C5 C6 C1 0.000 0.000 0
340 var_3 C5 C6 O44 C45 174.720 20.000 1
340 var_4 C6 O44 C45 H451 -179.999 20.000 1
340 CONST_9 C5 C6 C1 C2 0.000 0.000 0
340 CONST_10 C6 C1 C2 O11 180.000 0.000 0
340 var_5 C8 C9 C19 O20 89.923 20.000 2
340 var_6 C9 C19 O20 C24 -179.970 20.000 1
340 var_7 C19 O20 C24 C29 -0.303 20.000 1
340 CONST_11 O20 C24 C25 C26 180.000 0.000 0
340 CONST_12 O20 C24 C29 C28 180.000 0.000 0
340 CONST_13 C24 C29 C28 C27 0.000 0.000 0
340 CONST_14 C29 C28 C27 C26 0.000 0.000 0
340 CONST_15 C28 C27 C26 C25 0.000 0.000 0
340 CONST_16 C27 C26 C25 C24 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
340 plan-1 C1 0.020
340 plan-1 C2 0.020
340 plan-1 C6 0.020
340 plan-1 H11 0.020
340 plan-1 C5 0.020
340 plan-1 C3 0.020
340 plan-1 O11 0.020
340 plan-1 C4 0.020
340 plan-1 N7 0.020
340 plan-1 C8 0.020
340 plan-1 C9 0.020
340 plan-1 O10 0.020
340 plan-1 O44 0.020
340 plan-1 C12 0.020
340 plan-1 C37 0.020
340 plan-1 C19 0.020
340 plan-2 C24 0.020
340 plan-2 O20 0.020
340 plan-2 C25 0.020
340 plan-2 C29 0.020
340 plan-2 C26 0.020
340 plan-2 C27 0.020
340 plan-2 C28 0.020
340 plan-2 H251 0.020
340 plan-2 H261 0.020
340 plan-2 H271 0.020
340 plan-2 H281 0.020
340 plan-2 H291 0.020
# ------------------------------------------------------
|
