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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
W11 W11 '3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXA' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_W11
#
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
W11 F3 F F 0.000 0.000 0.000 0.000
W11 CM4 C CT 0.000 -0.163 -0.918 1.043
W11 F1 F F 0.000 0.803 -0.683 2.026
W11 F2 F F 0.000 -0.018 -2.217 0.549
W11 C3A C CR5 0.000 -1.537 -0.758 1.641
W11 O1A O O2 0.000 -1.819 -0.441 2.909
W11 N1A N NRD5 0.000 -3.021 -0.393 3.067
W11 N3A N NRD5 0.000 -2.680 -0.908 1.019
W11 C2A C CR5 0.000 -3.634 -0.664 1.944
W11 C4B C CR6 0.000 -5.101 -0.705 1.729
W11 C3B C CR16 0.000 -5.969 -0.436 2.785
W11 H3B H H 0.000 -5.574 -0.196 3.764
W11 C2B C CR6 0.000 -7.331 -0.474 2.582
W11 CM2 C CH3 0.000 -8.271 -0.183 3.724
W11 HM23 H H 0.000 -7.812 0.494 4.396
W11 HM22 H H 0.000 -9.163 0.245 3.346
W11 HM21 H H 0.000 -8.500 -1.084 4.231
W11 C5B C CR16 0.000 -5.613 -1.013 0.471
W11 H5B H H 0.000 -4.941 -1.219 -0.353
W11 C6B C CR6 0.000 -6.978 -1.055 0.275
W11 CM6 C CH3 0.000 -7.532 -1.389 -1.086
W11 HM63 H H 0.000 -8.464 -0.903 -1.217
W11 HM62 H H 0.000 -6.856 -1.061 -1.833
W11 HM61 H H 0.000 -7.666 -2.436 -1.166
W11 C1B C CR6 0.000 -7.840 -0.782 1.327
W11 O1B O O2 0.000 -9.183 -0.819 1.130
W11 C3C C CH2 0.000 -9.581 0.497 0.741
W11 H3C1 H H 0.000 -9.062 0.777 -0.179
W11 H3C2 H H 0.000 -9.323 1.204 1.532
W11 C2C C CH2 0.000 -11.092 0.523 0.503
W11 H2C1 H H 0.000 -11.610 0.243 1.423
W11 H2C2 H H 0.000 -11.348 -0.185 -0.287
W11 C1C C CH2 0.000 -11.518 1.932 0.086
W11 H1C1 H H 0.000 -10.998 2.211 -0.833
W11 H1C2 H H 0.000 -11.261 2.638 0.878
W11 C5 C CR5 0.000 -13.006 1.957 -0.148
W11 O1 O O2 0.000 -13.640 1.714 -1.305
W11 C4 C CR15 0.000 -13.967 2.231 0.765
W11 H41 H H 0.000 -13.841 2.477 1.812
W11 C3 C CR5 0.000 -15.174 2.123 0.037
W11 N2 N NRD5 0.000 -14.840 1.805 -1.181
W11 CM3 C CH3 0.000 -16.570 2.327 0.566
W11 HM33 H H 0.000 -17.246 1.719 0.022
W11 HM32 H H 0.000 -16.602 2.061 1.590
W11 HM31 H H 0.000 -16.844 3.344 0.456
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
W11 F3 n/a CM4 START
W11 CM4 F3 C3A .
W11 F1 CM4 . .
W11 F2 CM4 . .
W11 C3A CM4 N3A .
W11 O1A C3A N1A .
W11 N1A O1A . .
W11 N3A C3A C2A .
W11 C2A N3A C4B .
W11 C4B C2A C5B .
W11 C3B C4B C2B .
W11 H3B C3B . .
W11 C2B C3B CM2 .
W11 CM2 C2B HM21 .
W11 HM23 CM2 . .
W11 HM22 CM2 . .
W11 HM21 CM2 . .
W11 C5B C4B C6B .
W11 H5B C5B . .
W11 C6B C5B C1B .
W11 CM6 C6B HM61 .
W11 HM63 CM6 . .
W11 HM62 CM6 . .
W11 HM61 CM6 . .
W11 C1B C6B O1B .
W11 O1B C1B C3C .
W11 C3C O1B C2C .
W11 H3C1 C3C . .
W11 H3C2 C3C . .
W11 C2C C3C C1C .
W11 H2C1 C2C . .
W11 H2C2 C2C . .
W11 C1C C2C C5 .
W11 H1C1 C1C . .
W11 H1C2 C1C . .
W11 C5 C1C C4 .
W11 O1 C5 . .
W11 C4 C5 C3 .
W11 H41 C4 . .
W11 C3 C4 CM3 .
W11 N2 C3 . .
W11 CM3 C3 HM31 .
W11 HM33 CM3 . .
W11 HM32 CM3 . .
W11 HM31 CM3 . END
W11 O1 N2 . ADD
W11 C1B C2B . ADD
W11 C2A N1A . 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
W11 O1 N2 single 1.337 0.020
W11 O1 C5 single 1.370 0.020
W11 N2 C3 double 1.350 0.020
W11 CM3 C3 single 1.506 0.020
W11 C3 C4 single 1.387 0.020
W11 HM31 CM3 single 1.059 0.020
W11 HM32 CM3 single 1.059 0.020
W11 HM33 CM3 single 1.059 0.020
W11 C4 C5 double 1.387 0.020
W11 H41 C4 single 1.083 0.020
W11 C5 C1C single 1.510 0.020
W11 C1C C2C single 1.524 0.020
W11 H1C1 C1C single 1.092 0.020
W11 H1C2 C1C single 1.092 0.020
W11 C2C C3C single 1.524 0.020
W11 H2C1 C2C single 1.092 0.020
W11 H2C2 C2C single 1.092 0.020
W11 C3C O1B single 1.426 0.020
W11 H3C1 C3C single 1.092 0.020
W11 H3C2 C3C single 1.092 0.020
W11 O1B C1B single 1.370 0.020
W11 C1B C2B double 1.487 0.020
W11 C1B C6B single 1.487 0.020
W11 CM2 C2B single 1.506 0.020
W11 C2B C3B single 1.390 0.020
W11 HM21 CM2 single 1.059 0.020
W11 HM22 CM2 single 1.059 0.020
W11 HM23 CM2 single 1.059 0.020
W11 C3B C4B double 1.390 0.020
W11 H3B C3B single 1.083 0.020
W11 C5B C4B single 1.390 0.020
W11 C4B C2A single 1.490 0.020
W11 C6B C5B double 1.390 0.020
W11 H5B C5B single 1.083 0.020
W11 CM6 C6B single 1.506 0.020
W11 HM61 CM6 single 1.059 0.020
W11 HM62 CM6 single 1.059 0.020
W11 HM63 CM6 single 1.059 0.020
W11 C2A N1A double 1.350 0.020
W11 C2A N3A single 1.350 0.020
W11 N1A O1A single 1.337 0.020
W11 N3A C3A double 1.350 0.020
W11 C3A CM4 single 1.500 0.020
W11 O1A C3A single 1.370 0.020
W11 F1 CM4 single 1.320 0.020
W11 F2 CM4 single 1.320 0.020
W11 CM4 F3 single 1.320 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
W11 F3 CM4 F1 109.470 3.000
W11 F3 CM4 F2 109.470 3.000
W11 F3 CM4 C3A 109.500 3.000
W11 F1 CM4 F2 109.470 3.000
W11 F1 CM4 C3A 109.500 3.000
W11 F2 CM4 C3A 109.500 3.000
W11 CM4 C3A O1A 108.000 3.000
W11 CM4 C3A N3A 108.000 3.000
W11 O1A C3A N3A 108.000 3.000
W11 C3A O1A N1A 120.000 3.000
W11 O1A N1A C2A 108.000 3.000
W11 C3A N3A C2A 108.000 3.000
W11 N3A C2A C4B 126.000 3.000
W11 N3A C2A N1A 108.000 3.000
W11 C4B C2A N1A 126.000 3.000
W11 C2A C4B C3B 120.000 3.000
W11 C2A C4B C5B 120.000 3.000
W11 C3B C4B C5B 120.000 3.000
W11 C4B C3B H3B 120.000 3.000
W11 C4B C3B C2B 120.000 3.000
W11 H3B C3B C2B 120.000 3.000
W11 C3B C2B CM2 120.000 3.000
W11 C3B C2B C1B 120.000 3.000
W11 CM2 C2B C1B 120.000 3.000
W11 C2B CM2 HM23 109.470 3.000
W11 C2B CM2 HM22 109.470 3.000
W11 C2B CM2 HM21 109.470 3.000
W11 HM23 CM2 HM22 109.470 3.000
W11 HM23 CM2 HM21 109.470 3.000
W11 HM22 CM2 HM21 109.470 3.000
W11 C4B C5B H5B 120.000 3.000
W11 C4B C5B C6B 120.000 3.000
W11 H5B C5B C6B 120.000 3.000
W11 C5B C6B CM6 120.000 3.000
W11 C5B C6B C1B 120.000 3.000
W11 CM6 C6B C1B 120.000 3.000
W11 C6B CM6 HM63 109.470 3.000
W11 C6B CM6 HM62 109.470 3.000
W11 C6B CM6 HM61 109.470 3.000
W11 HM63 CM6 HM62 109.470 3.000
W11 HM63 CM6 HM61 109.470 3.000
W11 HM62 CM6 HM61 109.470 3.000
W11 C6B C1B O1B 120.000 3.000
W11 C6B C1B C2B 120.000 3.000
W11 O1B C1B C2B 120.000 3.000
W11 C1B O1B C3C 120.000 3.000
W11 O1B C3C H3C1 109.470 3.000
W11 O1B C3C H3C2 109.470 3.000
W11 O1B C3C C2C 109.470 3.000
W11 H3C1 C3C H3C2 107.900 3.000
W11 H3C1 C3C C2C 109.470 3.000
W11 H3C2 C3C C2C 109.470 3.000
W11 C3C C2C H2C1 109.470 3.000
W11 C3C C2C H2C2 109.470 3.000
W11 C3C C2C C1C 111.000 3.000
W11 H2C1 C2C H2C2 107.900 3.000
W11 H2C1 C2C C1C 109.470 3.000
W11 H2C2 C2C C1C 109.470 3.000
W11 C2C C1C H1C1 109.470 3.000
W11 C2C C1C H1C2 109.470 3.000
W11 C2C C1C C5 109.470 3.000
W11 H1C1 C1C H1C2 107.900 3.000
W11 H1C1 C1C C5 109.470 3.000
W11 H1C2 C1C C5 109.470 3.000
W11 C1C C5 O1 126.000 3.000
W11 C1C C5 C4 126.000 3.000
W11 O1 C5 C4 108.000 3.000
W11 C5 O1 N2 120.000 3.000
W11 C5 C4 H41 126.000 3.000
W11 C5 C4 C3 108.000 3.000
W11 H41 C4 C3 126.000 3.000
W11 C4 C3 N2 108.000 3.000
W11 C4 C3 CM3 108.000 3.000
W11 N2 C3 CM3 126.000 3.000
W11 C3 N2 O1 108.000 3.000
W11 C3 CM3 HM33 109.470 3.000
W11 C3 CM3 HM32 109.470 3.000
W11 C3 CM3 HM31 109.470 3.000
W11 HM33 CM3 HM32 109.470 3.000
W11 HM33 CM3 HM31 109.470 3.000
W11 HM32 CM3 HM31 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
W11 var_1 F3 CM4 C3A N3A 60.317 20.000 1
W11 CONST_1 CM4 C3A O1A N1A 180.000 0.000 0
W11 CONST_2 C3A O1A N1A C2A 0.000 0.000 0
W11 CONST_3 CM4 C3A N3A C2A 180.000 0.000 0
W11 CONST_4 C3A N3A C2A C4B 180.000 0.000 0
W11 CONST_5 N3A C2A N1A O1A 0.000 0.000 0
W11 var_2 N3A C2A C4B C5B -0.298 20.000 1
W11 CONST_6 C2A C4B C3B C2B 180.000 0.000 0
W11 CONST_7 C4B C3B C2B CM2 180.000 0.000 0
W11 var_3 C3B C2B CM2 HM21 -89.996 20.000 1
W11 CONST_8 C2A C4B C5B C6B 180.000 0.000 0
W11 CONST_9 C4B C5B C6B C1B 0.000 0.000 0
W11 var_4 C5B C6B CM6 HM61 89.967 20.000 1
W11 CONST_10 C5B C6B C1B O1B 180.000 0.000 0
W11 CONST_11 C6B C1B C2B C3B 0.000 0.000 0
W11 var_5 C6B C1B O1B C3C -90.232 20.000 1
W11 var_6 C1B O1B C3C C2C -179.917 20.000 1
W11 var_7 O1B C3C C2C C1C -179.967 20.000 3
W11 var_8 C3C C2C C1C C5 179.954 20.000 3
W11 var_9 C2C C1C C5 C4 90.013 20.000 2
W11 CONST_12 C1C C5 O1 N2 180.000 0.000 0
W11 CONST_13 C5 O1 N2 C3 0.000 0.000 0
W11 CONST_14 C1C C5 C4 C3 180.000 0.000 0
W11 CONST_15 C5 C4 C3 CM3 180.000 0.000 0
W11 CONST_16 C4 C3 N2 O1 0.000 0.000 0
W11 var_10 C4 C3 CM3 HM31 90.024 20.000 1
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
W11 chir_01 CM4 C3A F1 F2 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
W11 plan-1 N2 0.020
W11 plan-1 O1 0.020
W11 plan-1 C3 0.020
W11 plan-1 C4 0.020
W11 plan-1 C5 0.020
W11 plan-1 CM3 0.020
W11 plan-1 H41 0.020
W11 plan-1 C1C 0.020
W11 plan-2 C1B 0.020
W11 plan-2 O1B 0.020
W11 plan-2 C2B 0.020
W11 plan-2 C6B 0.020
W11 plan-2 C3B 0.020
W11 plan-2 C4B 0.020
W11 plan-2 C5B 0.020
W11 plan-2 CM2 0.020
W11 plan-2 H3B 0.020
W11 plan-2 C2A 0.020
W11 plan-2 H5B 0.020
W11 plan-2 CM6 0.020
W11 plan-3 C2A 0.020
W11 plan-3 C4B 0.020
W11 plan-3 N1A 0.020
W11 plan-3 N3A 0.020
W11 plan-3 C3A 0.020
W11 plan-3 O1A 0.020
W11 plan-3 CM4 0.020
# ------------------------------------------------------
|
