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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
MII MII 'methicillin ' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MII
#
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
MII OAH O OC -0.500 0.000 0.000 0.000
MII CAP C C 0.000 -0.882 0.343 -0.818
MII OAE O OC -0.500 -0.577 0.564 -2.011
MII CAW C CH1 0.000 -2.312 0.490 -0.368
MII HAW H H 0.000 -2.570 -0.336 0.310
MII CAY C CT 0.000 -2.466 1.839 0.381
MII SAO S S2 0.000 -4.286 2.076 0.226
MII CAD C CH3 0.000 -1.697 2.966 -0.313
MII HADB H H 0.000 -2.016 3.045 -1.320
MII HADA H H 0.000 -1.882 3.881 0.188
MII HAD H H 0.000 -0.659 2.754 -0.287
MII CAC C CH3 0.000 -2.045 1.703 1.845
MII HACB H H 0.000 -2.600 0.925 2.303
MII HACA H H 0.000 -1.012 1.475 1.897
MII HAC H H 0.000 -2.231 2.614 2.353
MII NAX N NT 0.000 -3.197 0.456 -1.538
MII C C C 0.000 -3.850 -0.713 -1.777
MII O O O 0.000 -3.523 -1.836 -2.096
MII CB C CH1 0.000 -4.396 1.306 -1.433
MII HB H H 0.000 -4.579 1.991 -2.273
MII CA C CH1 0.000 -5.153 -0.018 -1.468
MII HA H H 0.000 -5.880 -0.078 -2.291
MII N N NH1 0.000 -5.720 -0.397 -0.172
MII HN H H 0.000 -5.321 -0.031 0.680
MII CAQ C C 0.000 -6.775 -1.234 -0.116
MII OAF O O 0.000 -7.255 -1.676 -1.144
MII CAU C CR6 0.000 -7.345 -1.616 1.186
MII CAT C CR6 0.000 -8.374 -0.853 1.758
MII CAK C CR16 0.000 -8.903 -1.220 2.984
MII HAK H H 0.000 -9.697 -0.632 3.427
MII CAI C CR16 0.000 -8.421 -2.334 3.644
MII HAI H H 0.000 -8.841 -2.614 4.603
MII OAN O O2 0.000 -8.849 0.242 1.111
MII CAB C CH3 0.000 -9.897 0.971 1.754
MII HABB H H 0.000 -9.560 1.319 2.696
MII HABA H H 0.000 -10.176 1.796 1.151
MII HAB H H 0.000 -10.735 0.337 1.892
MII CAS C CR6 0.000 -6.864 -2.745 1.865
MII CAJ C CR16 0.000 -7.408 -3.094 3.091
MII HAJ H H 0.000 -7.037 -3.966 3.616
MII OAM O O2 0.000 -5.870 -3.493 1.324
MII CAA C CH3 0.000 -5.431 -4.628 2.071
MII HAAB H H 0.000 -5.067 -4.311 3.014
MII HAAA H H 0.000 -6.243 -5.294 2.212
MII HAA H H 0.000 -4.657 -5.121 1.543
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
MII OAH n/a CAP START
MII CAP OAH CAW .
MII OAE CAP . .
MII CAW CAP NAX .
MII HAW CAW . .
MII CAY CAW CAC .
MII SAO CAY . .
MII CAD CAY HAD .
MII HADB CAD . .
MII HADA CAD . .
MII HAD CAD . .
MII CAC CAY HAC .
MII HACB CAC . .
MII HACA CAC . .
MII HAC CAC . .
MII NAX CAW CB .
MII C NAX O .
MII O C . .
MII CB NAX CA .
MII HB CB . .
MII CA CB N .
MII HA CA . .
MII N CA CAQ .
MII HN N . .
MII CAQ N CAU .
MII OAF CAQ . .
MII CAU CAQ CAS .
MII CAT CAU OAN .
MII CAK CAT CAI .
MII HAK CAK . .
MII CAI CAK HAI .
MII HAI CAI . .
MII OAN CAT CAB .
MII CAB OAN HAB .
MII HABB CAB . .
MII HABA CAB . .
MII HAB CAB . .
MII CAS CAU OAM .
MII CAJ CAS HAJ .
MII HAJ CAJ . .
MII OAM CAS CAA .
MII CAA OAM HAA .
MII HAAB CAA . .
MII HAAA CAA . .
MII HAA CAA . END
MII C CA . ADD
MII CB SAO . ADD
MII CAI CAJ . 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
MII O C double 1.220 0.020
MII C CA single 1.500 0.020
MII C NAX single 1.416 0.020
MII N CA single 1.450 0.020
MII CAQ N single 1.330 0.020
MII CA CB single 1.524 0.020
MII CB SAO single 1.765 0.020
MII CB NAX single 1.469 0.020
MII CAA OAM single 1.426 0.020
MII CAB OAN single 1.426 0.020
MII CAC CAY single 1.524 0.020
MII CAD CAY single 1.524 0.020
MII OAE CAP deloc 1.250 0.020
MII OAF CAQ double 1.220 0.020
MII CAP OAH deloc 1.250 0.020
MII CAI CAJ double 1.390 0.020
MII CAI CAK single 1.390 0.020
MII CAJ CAS single 1.390 0.020
MII CAK CAT double 1.390 0.020
MII OAM CAS single 1.370 0.020
MII OAN CAT single 1.370 0.020
MII SAO CAY single 1.762 0.020
MII CAW CAP single 1.500 0.020
MII CAU CAQ single 1.500 0.020
MII CAS CAU double 1.487 0.020
MII CAT CAU single 1.487 0.020
MII NAX CAW single 1.469 0.020
MII CAY CAW single 1.524 0.020
MII HN N single 1.010 0.020
MII HA CA single 1.099 0.020
MII HB CB single 1.099 0.020
MII HAA CAA single 1.059 0.020
MII HAAA CAA single 1.059 0.020
MII HAAB CAA single 1.059 0.020
MII HAB CAB single 1.059 0.020
MII HABA CAB single 1.059 0.020
MII HABB CAB single 1.059 0.020
MII HAC CAC single 1.059 0.020
MII HACA CAC single 1.059 0.020
MII HACB CAC single 1.059 0.020
MII HAD CAD single 1.059 0.020
MII HADA CAD single 1.059 0.020
MII HADB CAD single 1.059 0.020
MII HAI CAI single 1.083 0.020
MII HAJ CAJ single 1.083 0.020
MII HAK CAK single 1.083 0.020
MII HAW CAW single 1.099 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
MII OAH CAP OAE 123.000 3.000
MII OAH CAP CAW 118.500 3.000
MII OAE CAP CAW 118.500 3.000
MII CAP CAW HAW 108.810 3.000
MII CAP CAW CAY 109.470 3.000
MII CAP CAW NAX 109.500 3.000
MII HAW CAW CAY 108.340 3.000
MII HAW CAW NAX 109.500 3.000
MII CAY CAW NAX 109.500 3.000
MII CAW CAY SAO 109.500 3.000
MII CAW CAY CAD 111.000 3.000
MII CAW CAY CAC 111.000 3.000
MII SAO CAY CAD 109.500 3.000
MII SAO CAY CAC 109.500 3.000
MII CAD CAY CAC 111.000 3.000
MII CAY SAO CB 94.658 3.000
MII CAY CAD HADB 109.470 3.000
MII CAY CAD HADA 109.470 3.000
MII CAY CAD HAD 109.470 3.000
MII HADB CAD HADA 109.470 3.000
MII HADB CAD HAD 109.470 3.000
MII HADA CAD HAD 109.470 3.000
MII CAY CAC HACB 109.470 3.000
MII CAY CAC HACA 109.470 3.000
MII CAY CAC HAC 109.470 3.000
MII HACB CAC HACA 109.470 3.000
MII HACB CAC HAC 109.470 3.000
MII HACA CAC HAC 109.470 3.000
MII CAW NAX C 109.470 3.000
MII CAW NAX CB 109.500 3.000
MII C NAX CB 109.470 3.000
MII NAX C O 120.000 3.000
MII NAX C CA 120.000 3.000
MII O C CA 120.500 3.000
MII NAX CB HB 109.500 3.000
MII NAX CB CA 109.500 3.000
MII NAX CB SAO 109.500 3.000
MII HB CB CA 108.340 3.000
MII HB CB SAO 109.500 3.000
MII CA CB SAO 109.500 3.000
MII CB CA HA 108.340 3.000
MII CB CA N 110.000 3.000
MII CB CA C 109.470 3.000
MII HA CA N 108.550 3.000
MII HA CA C 108.810 3.000
MII N CA C 111.600 3.000
MII CA N HN 118.500 3.000
MII CA N CAQ 121.500 3.000
MII HN N CAQ 120.000 3.000
MII N CAQ OAF 123.000 3.000
MII N CAQ CAU 120.000 3.000
MII OAF CAQ CAU 120.500 3.000
MII CAQ CAU CAT 120.000 3.000
MII CAQ CAU CAS 120.000 3.000
MII CAT CAU CAS 120.000 3.000
MII CAU CAT CAK 120.000 3.000
MII CAU CAT OAN 120.000 3.000
MII CAK CAT OAN 120.000 3.000
MII CAT CAK HAK 120.000 3.000
MII CAT CAK CAI 120.000 3.000
MII HAK CAK CAI 120.000 3.000
MII CAK CAI HAI 120.000 3.000
MII CAK CAI CAJ 120.000 3.000
MII HAI CAI CAJ 120.000 3.000
MII CAT OAN CAB 120.000 3.000
MII OAN CAB HABB 109.470 3.000
MII OAN CAB HABA 109.470 3.000
MII OAN CAB HAB 109.470 3.000
MII HABB CAB HABA 109.470 3.000
MII HABB CAB HAB 109.470 3.000
MII HABA CAB HAB 109.470 3.000
MII CAU CAS CAJ 120.000 3.000
MII CAU CAS OAM 120.000 3.000
MII CAJ CAS OAM 120.000 3.000
MII CAS CAJ HAJ 120.000 3.000
MII CAS CAJ CAI 120.000 3.000
MII HAJ CAJ CAI 120.000 3.000
MII CAS OAM CAA 120.000 3.000
MII OAM CAA HAAB 109.470 3.000
MII OAM CAA HAAA 109.470 3.000
MII OAM CAA HAA 109.470 3.000
MII HAAB CAA HAAA 109.470 3.000
MII HAAB CAA HAA 109.470 3.000
MII HAAA CAA HAA 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
MII var_1 OAH CAP CAW NAX -161.477 20.000 3
MII var_2 CAP CAW CAY CAC -90.000 20.000 1
MII var_3 CAW CAY SAO CB -30.000 20.000 1
MII var_4 CAW CAY CAD HAD -63.973 20.000 1
MII var_5 CAW CAY CAC HAC -175.545 20.000 1
MII var_6 CAP CAW NAX CB -150.000 20.000 1
MII var_7 CAW NAX C O -66.377 20.000 1
MII var_8 NAX C CA CB 8.474 20.000 3
MII var_9 CAW NAX CB CA -120.000 20.000 1
MII var_10 NAX CB SAO CAY 30.000 20.000 1
MII var_11 NAX CB CA N 107.052 20.000 3
MII var_12 CB CA N CAQ 156.368 20.000 3
MII CONST_1 CA N CAQ CAU 180.000 0.000 0
MII var_13 N CAQ CAU CAS -89.950 20.000 1
MII CONST_2 CAQ CAU CAT OAN 0.000 0.000 0
MII CONST_3 CAU CAT CAK CAI 0.000 0.000 0
MII CONST_4 CAT CAK CAI CAJ 0.000 0.000 0
MII CONST_5 CAK CAI CAJ CAS 0.000 0.000 0
MII var_14 CAU CAT OAN CAB 179.979 20.000 1
MII var_15 CAT OAN CAB HAB -60.067 20.000 1
MII CONST_6 CAQ CAU CAS OAM 0.000 0.000 0
MII CONST_7 CAU CAS CAJ CAI 0.000 0.000 0
MII var_16 CAU CAS OAM CAA -179.981 20.000 1
MII var_17 CAS OAM CAA HAA -179.991 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
MII chir_01 CA C N CB negativ
MII chir_02 CB CA SAO NAX negativ
MII chir_03 CAW CAP NAX CAY positiv
MII chir_04 NAX C CB CAW negativ
MII chir_05 CAY CAC CAD SAO positiv
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
MII plan-1 C 0.020
MII plan-1 O 0.020
MII plan-1 CA 0.020
MII plan-1 NAX 0.020
MII plan-2 N 0.020
MII plan-2 CA 0.020
MII plan-2 CAQ 0.020
MII plan-2 HN 0.020
MII plan-3 CAI 0.020
MII plan-3 CAJ 0.020
MII plan-3 CAK 0.020
MII plan-3 HAI 0.020
MII plan-3 CAS 0.020
MII plan-3 CAT 0.020
MII plan-3 CAU 0.020
MII plan-3 HAJ 0.020
MII plan-3 HAK 0.020
MII plan-3 OAM 0.020
MII plan-3 OAN 0.020
MII plan-3 CAQ 0.020
MII plan-4 CAP 0.020
MII plan-4 OAE 0.020
MII plan-4 OAH 0.020
MII plan-4 CAW 0.020
MII plan-5 CAQ 0.020
MII plan-5 N 0.020
MII plan-5 OAF 0.020
MII plan-5 CAU 0.020
MII plan-5 HN 0.020
# ------------------------------------------------------
|
