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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
CMV CMV '"(2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethy' non-polymer 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMV
#
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
CMV OAT O O 0.000 0.000 0.000 0.000
CMV CAI C C 0.000 -0.603 0.781 0.708
CMV CAE C C 0.000 -2.000 0.479 1.160
CMV OAS O O 0.000 -2.430 -0.655 1.123
CMV NAO N N 0.000 -0.029 1.939 1.102
CMV CBB C CH2 0.000 1.326 2.274 0.655
CMV HBB H H 0.000 1.426 3.358 0.583
CMV HBBA H H 0.000 1.506 1.827 -0.325
CMV CBE C CH3 0.000 2.343 1.731 1.660
CMV HBEB H H 0.000 2.246 0.677 1.732
CMV HBEA H H 0.000 3.325 1.971 1.339
CMV HBE H H 0.000 2.170 2.164 2.612
CMV CAU C CH2 0.000 -0.762 2.860 1.970
CMV HAU H H 0.000 -0.356 3.866 1.842
CMV HAUA H H 0.000 -0.633 2.546 3.008
CMV CAQ C CH2 0.000 -2.247 2.860 1.616
CMV HAQ H H 0.000 -2.377 3.306 0.628
CMV HAQA H H 0.000 -2.788 3.453 2.356
CMV NAG N N 0.000 -2.770 1.493 1.609
CMV NAN N NH1 0.000 -4.038 1.244 2.050
CMV HNAN H H 0.000 -4.315 1.238 3.021
CMV CAM C CH1 0.000 -4.946 0.987 0.923
CMV HAM H H 0.000 -4.384 0.532 0.096
CMV CAW C CR6 0.000 -5.555 2.286 0.462
CMV CBC C CR16 0.000 -5.952 3.231 1.390
CMV HBC H H 0.000 -5.829 3.036 2.448
CMV CBF C CR16 0.000 -6.505 4.425 0.967
CMV HBF H H 0.000 -6.808 5.169 1.694
CMV CBH C CR16 0.000 -6.673 4.669 -0.383
CMV HBH H H 0.000 -7.111 5.603 -0.714
CMV CBG C CR16 0.000 -6.280 3.722 -1.311
CMV HBG H H 0.000 -6.411 3.913 -2.369
CMV CBD C CR16 0.000 -5.721 2.531 -0.888
CMV HBD H H 0.000 -5.413 1.789 -1.614
CMV CAL C C 0.000 -6.039 0.048 1.364
CMV OAV O O 0.000 -6.060 -0.367 2.503
CMV N1 N NH1 0.000 -6.994 -0.332 0.492
CMV HN1 H H 0.000 -6.977 0.014 -0.457
CMV C14 C CH1 0.000 -8.057 -1.245 0.920
CMV H14 H H 0.000 -8.317 -1.038 1.967
CMV C15 C C1 0.000 -7.578 -2.667 0.792
CMV H15 H H 0.000 -8.230 -3.481 1.063
CMV O4 O O 0.000 -6.464 -2.896 0.386
CMV C13 C CH1 0.000 -9.290 -1.040 0.037
CMV H13 H H 0.000 -9.692 -0.023 0.148
CMV S1 S S2 0.000 -8.914 -1.418 -1.730
CMV C6 C CT 0.000 -10.638 -1.891 -2.152
CMV C16 C CH3 0.000 -10.653 -3.150 -3.023
CMV H16B H H 0.000 -10.144 -3.933 -2.523
CMV H16A H H 0.000 -11.655 -3.443 -3.205
CMV H16 H H 0.000 -10.172 -2.950 -3.945
CMV C1 C CH3 0.000 -11.355 -0.741 -2.861
CMV H1B H H 0.000 -11.326 0.125 -2.250
CMV H1A H H 0.000 -10.875 -0.538 -3.783
CMV H1 H H 0.000 -12.364 -1.010 -3.041
CMV N3 N NH1 0.000 -10.333 -2.063 0.328
CMV HN3 H H 0.000 -10.379 -2.609 1.177
CMV C12 C CH1 0.000 -11.284 -2.172 -0.782
CMV H12 H H 0.000 -11.704 -3.187 -0.791
CMV C2 C C 0.000 -12.403 -1.188 -0.562
CMV O1 O OC -0.500 -13.517 -1.376 -1.100
CMV O2 O OC -0.500 -12.219 -0.181 0.158
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
CMV OAT n/a CAI START
CMV CAI OAT NAO .
CMV CAE CAI OAS .
CMV OAS CAE . .
CMV NAO CAI CAU .
CMV CBB NAO CBE .
CMV HBB CBB . .
CMV HBBA CBB . .
CMV CBE CBB HBE .
CMV HBEB CBE . .
CMV HBEA CBE . .
CMV HBE CBE . .
CMV CAU NAO CAQ .
CMV HAU CAU . .
CMV HAUA CAU . .
CMV CAQ CAU NAG .
CMV HAQ CAQ . .
CMV HAQA CAQ . .
CMV NAG CAQ NAN .
CMV NAN NAG CAM .
CMV HNAN NAN . .
CMV CAM NAN CAL .
CMV HAM CAM . .
CMV CAW CAM CBC .
CMV CBC CAW CBF .
CMV HBC CBC . .
CMV CBF CBC CBH .
CMV HBF CBF . .
CMV CBH CBF CBG .
CMV HBH CBH . .
CMV CBG CBH CBD .
CMV HBG CBG . .
CMV CBD CBG HBD .
CMV HBD CBD . .
CMV CAL CAM N1 .
CMV OAV CAL . .
CMV N1 CAL C14 .
CMV HN1 N1 . .
CMV C14 N1 C13 .
CMV H14 C14 . .
CMV C15 C14 O4 .
CMV H15 C15 . .
CMV O4 C15 . .
CMV C13 C14 N3 .
CMV H13 C13 . .
CMV S1 C13 C6 .
CMV C6 S1 C1 .
CMV C16 C6 H16 .
CMV H16B C16 . .
CMV H16A C16 . .
CMV H16 C16 . .
CMV C1 C6 H1 .
CMV H1B C1 . .
CMV H1A C1 . .
CMV H1 C1 . .
CMV N3 C13 C12 .
CMV HN3 N3 . .
CMV C12 N3 C2 .
CMV H12 C12 . .
CMV C2 C12 O2 .
CMV O1 C2 . .
CMV O2 C2 . END
CMV C6 C12 . ADD
CMV CAW CBD . ADD
CMV NAG CAE . 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
CMV C1 C6 single 1.524 0.020
CMV H1 C1 single 1.059 0.020
CMV H1A C1 single 1.059 0.020
CMV H1B C1 single 1.059 0.020
CMV O2 C2 deloc 1.250 0.020
CMV C2 C12 single 1.500 0.020
CMV O1 C2 deloc 1.250 0.020
CMV C6 C12 single 1.524 0.020
CMV C6 S1 single 1.762 0.020
CMV C16 C6 single 1.524 0.020
CMV C12 N3 single 1.450 0.020
CMV H12 C12 single 1.099 0.020
CMV C13 C14 single 1.524 0.020
CMV N3 C13 single 1.450 0.020
CMV S1 C13 single 1.765 0.020
CMV H13 C13 single 1.099 0.020
CMV C15 C14 single 1.510 0.020
CMV C14 N1 single 1.450 0.020
CMV H14 C14 single 1.099 0.020
CMV O4 C15 double 1.220 0.020
CMV H15 C15 single 1.077 0.020
CMV H16 C16 single 1.059 0.020
CMV H16A C16 single 1.059 0.020
CMV H16B C16 single 1.059 0.020
CMV HN3 N3 single 1.010 0.020
CMV N1 CAL single 1.330 0.020
CMV HN1 N1 single 1.010 0.020
CMV CAL CAM single 1.500 0.020
CMV OAV CAL double 1.220 0.020
CMV CAM NAN single 1.450 0.020
CMV CAW CAM single 1.480 0.020
CMV HAM CAM single 1.099 0.020
CMV CBC CAW double 1.390 0.020
CMV CAW CBD single 1.390 0.020
CMV CBD CBG double 1.390 0.020
CMV HBD CBD single 1.083 0.020
CMV CBG CBH single 1.390 0.020
CMV HBG CBG single 1.083 0.020
CMV CBH CBF double 1.390 0.020
CMV HBH CBH single 1.083 0.020
CMV CBF CBC single 1.390 0.020
CMV HBF CBF single 1.083 0.020
CMV HBC CBC single 1.083 0.020
CMV NAN NAG single 1.320 0.020
CMV HNAN NAN single 1.010 0.020
CMV NAG CAE single 1.330 0.020
CMV NAG CAQ single 1.455 0.020
CMV OAS CAE double 1.220 0.020
CMV CAE CAI single 1.460 0.020
CMV CAQ CAU single 1.524 0.020
CMV HAQ CAQ single 1.092 0.020
CMV HAQA CAQ single 1.092 0.020
CMV CAU NAO single 1.455 0.020
CMV HAU CAU single 1.092 0.020
CMV HAUA CAU single 1.092 0.020
CMV NAO CAI single 1.330 0.020
CMV CBB NAO single 1.455 0.020
CMV CAI OAT double 1.220 0.020
CMV CBE CBB single 1.513 0.020
CMV HBB CBB single 1.092 0.020
CMV HBBA CBB single 1.092 0.020
CMV HBE CBE single 1.059 0.020
CMV HBEA CBE single 1.059 0.020
CMV HBEB CBE 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
CMV OAT CAI CAE 120.500 3.000
CMV OAT CAI NAO 123.000 3.000
CMV CAE CAI NAO 116.500 3.000
CMV CAI CAE OAS 120.500 3.000
CMV CAI CAE NAG 116.500 3.000
CMV OAS CAE NAG 123.000 3.000
CMV CAI NAO CBB 127.000 3.000
CMV CAI NAO CAU 127.000 3.000
CMV CBB NAO CAU 120.000 3.000
CMV NAO CBB HBB 109.470 3.000
CMV NAO CBB HBBA 109.470 3.000
CMV NAO CBB CBE 109.500 3.000
CMV HBB CBB HBBA 107.900 3.000
CMV HBB CBB CBE 109.470 3.000
CMV HBBA CBB CBE 109.470 3.000
CMV CBB CBE HBEB 109.470 3.000
CMV CBB CBE HBEA 109.470 3.000
CMV CBB CBE HBE 109.470 3.000
CMV HBEB CBE HBEA 109.470 3.000
CMV HBEB CBE HBE 109.470 3.000
CMV HBEA CBE HBE 109.470 3.000
CMV NAO CAU HAU 109.470 3.000
CMV NAO CAU HAUA 109.470 3.000
CMV NAO CAU CAQ 105.000 3.000
CMV HAU CAU HAUA 107.900 3.000
CMV HAU CAU CAQ 109.470 3.000
CMV HAUA CAU CAQ 109.470 3.000
CMV CAU CAQ HAQ 109.470 3.000
CMV CAU CAQ HAQA 109.470 3.000
CMV CAU CAQ NAG 105.000 3.000
CMV HAQ CAQ HAQA 107.900 3.000
CMV HAQ CAQ NAG 109.470 3.000
CMV HAQA CAQ NAG 109.470 3.000
CMV CAQ NAG NAN 120.000 3.000
CMV CAQ NAG CAE 127.000 3.000
CMV NAN NAG CAE 120.000 3.000
CMV NAG NAN HNAN 120.000 3.000
CMV NAG NAN CAM 120.000 3.000
CMV HNAN NAN CAM 118.500 3.000
CMV NAN CAM HAM 108.550 3.000
CMV NAN CAM CAW 109.470 3.000
CMV NAN CAM CAL 111.600 3.000
CMV HAM CAM CAW 109.470 3.000
CMV HAM CAM CAL 108.810 3.000
CMV CAW CAM CAL 109.500 3.000
CMV CAM CAW CBC 120.000 3.000
CMV CAM CAW CBD 120.000 3.000
CMV CBC CAW CBD 120.000 3.000
CMV CAW CBC HBC 120.000 3.000
CMV CAW CBC CBF 120.000 3.000
CMV HBC CBC CBF 120.000 3.000
CMV CBC CBF HBF 120.000 3.000
CMV CBC CBF CBH 120.000 3.000
CMV HBF CBF CBH 120.000 3.000
CMV CBF CBH HBH 120.000 3.000
CMV CBF CBH CBG 120.000 3.000
CMV HBH CBH CBG 120.000 3.000
CMV CBH CBG HBG 120.000 3.000
CMV CBH CBG CBD 120.000 3.000
CMV HBG CBG CBD 120.000 3.000
CMV CBG CBD HBD 120.000 3.000
CMV CBG CBD CAW 120.000 3.000
CMV HBD CBD CAW 120.000 3.000
CMV CAM CAL OAV 120.500 3.000
CMV CAM CAL N1 116.500 3.000
CMV OAV CAL N1 123.000 3.000
CMV CAL N1 HN1 120.000 3.000
CMV CAL N1 C14 121.500 3.000
CMV HN1 N1 C14 118.500 3.000
CMV N1 C14 H14 108.550 3.000
CMV N1 C14 C15 111.600 3.000
CMV N1 C14 C13 110.000 3.000
CMV H14 C14 C15 108.810 3.000
CMV H14 C14 C13 108.340 3.000
CMV C15 C14 C13 109.470 3.000
CMV C14 C15 H15 120.000 3.000
CMV C14 C15 O4 120.500 3.000
CMV H15 C15 O4 123.000 3.000
CMV C14 C13 H13 108.340 3.000
CMV C14 C13 S1 109.500 3.000
CMV C14 C13 N3 110.000 3.000
CMV H13 C13 S1 109.500 3.000
CMV H13 C13 N3 108.550 3.000
CMV S1 C13 N3 109.500 3.000
CMV C13 S1 C6 94.680 3.000
CMV S1 C6 C16 109.500 3.000
CMV S1 C6 C1 109.500 3.000
CMV S1 C6 C12 109.500 3.000
CMV C16 C6 C1 111.000 3.000
CMV C16 C6 C12 111.000 3.000
CMV C1 C6 C12 111.000 3.000
CMV C6 C16 H16B 109.470 3.000
CMV C6 C16 H16A 109.470 3.000
CMV C6 C16 H16 109.470 3.000
CMV H16B C16 H16A 109.470 3.000
CMV H16B C16 H16 109.470 3.000
CMV H16A C16 H16 109.470 3.000
CMV C6 C1 H1B 109.470 3.000
CMV C6 C1 H1A 109.470 3.000
CMV C6 C1 H1 109.470 3.000
CMV H1B C1 H1A 109.470 3.000
CMV H1B C1 H1 109.470 3.000
CMV H1A C1 H1 109.470 3.000
CMV C13 N3 HN3 118.500 3.000
CMV C13 N3 C12 120.000 3.000
CMV HN3 N3 C12 118.500 3.000
CMV N3 C12 H12 108.550 3.000
CMV N3 C12 C2 111.600 3.000
CMV N3 C12 C6 110.000 3.000
CMV H12 C12 C2 108.810 3.000
CMV H12 C12 C6 108.340 3.000
CMV C2 C12 C6 109.470 3.000
CMV C12 C2 O1 118.500 3.000
CMV C12 C2 O2 118.500 3.000
CMV O1 C2 O2 123.000 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
CMV var_1 OAT CAI CAE OAS 30.000 20.000 1
CMV CONST_1 OAT CAI NAO CAU 180.000 0.000 0
CMV var_2 CAI NAO CBB CBE -90.214 20.000 1
CMV var_3 NAO CBB CBE HBE -60.037 20.000 3
CMV var_4 CAI NAO CAU CAQ -30.000 20.000 1
CMV var_5 NAO CAU CAQ NAG 60.000 20.000 3
CMV var_6 CAU CAQ NAG NAN 150.000 20.000 1
CMV CONST_2 CAQ NAG CAE CAI 0.000 0.000 0
CMV var_7 CAQ NAG NAN CAM 104.965 20.000 1
CMV var_8 NAG NAN CAM CAL 149.979 20.000 3
CMV var_9 NAN CAM CAW CBC -40.248 20.000 1
CMV CONST_3 CAM CAW CBD CBG 180.000 0.000 0
CMV CONST_4 CAM CAW CBC CBF 180.000 0.000 0
CMV CONST_5 CAW CBC CBF CBH 0.000 0.000 0
CMV CONST_6 CBC CBF CBH CBG 0.000 0.000 0
CMV CONST_7 CBF CBH CBG CBD 0.000 0.000 0
CMV CONST_8 CBH CBG CBD CAW 0.000 0.000 0
CMV var_10 NAN CAM CAL N1 179.976 20.000 3
CMV CONST_9 CAM CAL N1 C14 180.000 0.000 0
CMV var_11 CAL N1 C14 C13 155.013 20.000 3
CMV var_12 N1 C14 C15 O4 0.042 20.000 1
CMV var_13 N1 C14 C13 N3 172.963 20.000 3
CMV var_14 C14 C13 S1 C6 150.000 20.000 1
CMV var_15 C13 S1 C6 C1 90.000 20.000 1
CMV var_16 S1 C6 C12 N3 0.000 20.000 1
CMV var_17 S1 C6 C16 H16 -63.560 20.000 1
CMV var_18 S1 C6 C1 H1 -176.448 20.000 1
CMV var_19 C14 C13 N3 C12 -150.000 20.000 3
CMV var_20 C13 N3 C12 C2 -90.000 20.000 3
CMV var_21 N3 C12 C2 O2 23.347 20.000 3
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
CMV chir_01 C6 C1 C12 C16 negativ
CMV chir_02 C12 C2 C6 N3 negativ
CMV chir_03 C13 C14 N3 S1 positiv
CMV chir_04 C14 C13 C15 N1 negativ
CMV chir_05 CAM CAL CAW NAN 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
CMV plan-1 C2 0.020
CMV plan-1 C12 0.020
CMV plan-1 O1 0.020
CMV plan-1 O2 0.020
CMV plan-2 C15 0.020
CMV plan-2 C14 0.020
CMV plan-2 O4 0.020
CMV plan-2 H15 0.020
CMV plan-3 N3 0.020
CMV plan-3 C12 0.020
CMV plan-3 C13 0.020
CMV plan-3 HN3 0.020
CMV plan-4 N1 0.020
CMV plan-4 C14 0.020
CMV plan-4 CAL 0.020
CMV plan-4 HN1 0.020
CMV plan-5 CAL 0.020
CMV plan-5 N1 0.020
CMV plan-5 OAV 0.020
CMV plan-5 CAM 0.020
CMV plan-5 HN1 0.020
CMV plan-6 CAW 0.020
CMV plan-6 CAM 0.020
CMV plan-6 CBD 0.020
CMV plan-6 CBC 0.020
CMV plan-6 CBG 0.020
CMV plan-6 CBH 0.020
CMV plan-6 CBF 0.020
CMV plan-6 HBD 0.020
CMV plan-6 HBG 0.020
CMV plan-6 HBH 0.020
CMV plan-6 HBF 0.020
CMV plan-6 HBC 0.020
CMV plan-7 NAN 0.020
CMV plan-7 CAM 0.020
CMV plan-7 NAG 0.020
CMV plan-7 HNAN 0.020
CMV plan-8 NAG 0.020
CMV plan-8 NAN 0.020
CMV plan-8 CAE 0.020
CMV plan-8 CAQ 0.020
CMV plan-8 HNAN 0.020
CMV plan-9 CAE 0.020
CMV plan-9 NAG 0.020
CMV plan-9 OAS 0.020
CMV plan-9 CAI 0.020
CMV plan-10 NAO 0.020
CMV plan-10 CAU 0.020
CMV plan-10 CAI 0.020
CMV plan-10 CBB 0.020
CMV plan-11 CAI 0.020
CMV plan-11 CAE 0.020
CMV plan-11 NAO 0.020
CMV plan-11 OAT 0.020
# ------------------------------------------------------
|
