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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
CFV CFV '"[(2R)-1-(4-amino-2-oxo-pyrimidin-1-' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFV
#
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
CFV OAI O O 0.000 0.000 0.000 0.000
CFV CAH C CR6 0.000 -0.458 0.069 1.129
CFV NAG N NRD6 0.000 0.012 0.988 1.971
CFV CAE C CR6 0.000 -0.464 1.081 3.206
CFV NAF N NH2 0.000 0.033 2.030 4.069
CFV HNAA H H 0.000 0.765 2.664 3.768
CFV HNAF H H 0.000 -0.328 2.104 5.014
CFV CAD C CR16 0.000 -1.482 0.202 3.628
CFV HAD H H 0.000 -1.881 0.265 4.633
CFV CAC C CR16 0.000 -1.953 -0.723 2.759
CFV HAC H H 0.000 -2.735 -1.410 3.060
CFV NAB N NR6 0.000 -1.432 -0.780 1.500
CFV CAA C CH2 0.000 -1.933 -1.776 0.550
CFV HAA H H 0.000 -2.268 -2.662 1.095
CFV HAAA H H 0.000 -1.134 -2.055 -0.139
CFV CAJ C CH1 0.000 -3.105 -1.186 -0.237
CFV HAJ H H 0.000 -3.872 -0.824 0.463
CFV CAQ C CH2 0.000 -3.708 -2.264 -1.140
CFV HAQ H H 0.000 -4.486 -1.822 -1.765
CFV HAQA H H 0.000 -4.142 -3.054 -0.523
CFV OAR O OH1 0.000 -2.685 -2.815 -1.970
CFV HOAR H H 0.000 -3.066 -3.496 -2.541
CFV OAK O O2 0.000 -2.641 -0.097 -1.038
CFV CAL C CH2 0.000 -3.623 0.916 -1.266
CFV HAL H H 0.000 -4.573 0.448 -1.529
CFV HALA H H 0.000 -3.296 1.560 -2.084
CFV PAM P P 0.000 -3.831 1.911 0.248
CFV OAO O O 0.000 -2.542 2.544 0.604
CFV OAP O OH1 0.000 -4.313 0.959 1.453
CFV HOAP H H 0.000 -5.143 0.468 1.379
CFV OAN O OH1 0.000 -4.937 3.053 -0.009
CFV HOAN H H 0.000 -5.168 3.670 0.699
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
CFV OAI n/a CAH START
CFV CAH OAI NAB .
CFV NAG CAH CAE .
CFV CAE NAG CAD .
CFV NAF CAE HNAF .
CFV HNAA NAF . .
CFV HNAF NAF . .
CFV CAD CAE CAC .
CFV HAD CAD . .
CFV CAC CAD HAC .
CFV HAC CAC . .
CFV NAB CAH CAA .
CFV CAA NAB CAJ .
CFV HAA CAA . .
CFV HAAA CAA . .
CFV CAJ CAA OAK .
CFV HAJ CAJ . .
CFV CAQ CAJ OAR .
CFV HAQ CAQ . .
CFV HAQA CAQ . .
CFV OAR CAQ HOAR .
CFV HOAR OAR . .
CFV OAK CAJ CAL .
CFV CAL OAK PAM .
CFV HAL CAL . .
CFV HALA CAL . .
CFV PAM CAL OAN .
CFV OAO PAM . .
CFV OAP PAM HOAP .
CFV HOAP OAP . .
CFV OAN PAM HOAN .
CFV HOAN OAN . END
CFV NAB CAC . 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
CFV OAN PAM single 1.610 0.020
CFV OAO PAM double 1.480 0.020
CFV OAP PAM single 1.610 0.020
CFV PAM CAL single 1.812 0.020
CFV CAL OAK single 1.426 0.020
CFV OAK CAJ single 1.426 0.020
CFV CAQ CAJ single 1.524 0.020
CFV CAJ CAA single 1.524 0.020
CFV OAR CAQ single 1.432 0.020
CFV CAA NAB single 1.465 0.020
CFV NAB CAC single 1.337 0.020
CFV NAB CAH single 1.410 0.020
CFV CAC CAD double 1.390 0.020
CFV CAD CAE single 1.390 0.020
CFV NAF CAE single 1.355 0.020
CFV CAE NAG double 1.350 0.020
CFV NAG CAH single 1.350 0.020
CFV CAH OAI double 1.250 0.020
CFV HOAN OAN single 0.967 0.020
CFV HOAP OAP single 0.967 0.020
CFV HAL CAL single 1.092 0.020
CFV HALA CAL single 1.092 0.020
CFV HAJ CAJ single 1.099 0.020
CFV HAQ CAQ single 1.092 0.020
CFV HAQA CAQ single 1.092 0.020
CFV HOAR OAR single 0.967 0.020
CFV HAA CAA single 1.092 0.020
CFV HAAA CAA single 1.092 0.020
CFV HAC CAC single 1.083 0.020
CFV HAD CAD single 1.083 0.020
CFV HNAF NAF single 1.010 0.020
CFV HNAA NAF 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
CFV OAI CAH NAG 120.000 3.000
CFV OAI CAH NAB 120.000 3.000
CFV NAG CAH NAB 120.000 3.000
CFV CAH NAG CAE 120.000 3.000
CFV NAG CAE NAF 120.000 3.000
CFV NAG CAE CAD 120.000 3.000
CFV NAF CAE CAD 120.000 3.000
CFV CAE NAF HNAA 120.000 3.000
CFV CAE NAF HNAF 120.000 3.000
CFV HNAA NAF HNAF 120.000 3.000
CFV CAE CAD HAD 120.000 3.000
CFV CAE CAD CAC 120.000 3.000
CFV HAD CAD CAC 120.000 3.000
CFV CAD CAC HAC 120.000 3.000
CFV CAD CAC NAB 120.000 3.000
CFV HAC CAC NAB 120.000 3.000
CFV CAH NAB CAA 120.000 3.000
CFV CAH NAB CAC 120.000 3.000
CFV CAA NAB CAC 120.000 3.000
CFV NAB CAA HAA 109.470 3.000
CFV NAB CAA HAAA 109.470 3.000
CFV NAB CAA CAJ 109.470 3.000
CFV HAA CAA HAAA 107.900 3.000
CFV HAA CAA CAJ 109.470 3.000
CFV HAAA CAA CAJ 109.470 3.000
CFV CAA CAJ HAJ 108.340 3.000
CFV CAA CAJ CAQ 109.470 3.000
CFV CAA CAJ OAK 109.470 3.000
CFV HAJ CAJ CAQ 108.340 3.000
CFV HAJ CAJ OAK 109.470 3.000
CFV CAQ CAJ OAK 109.470 3.000
CFV CAJ CAQ HAQ 109.470 3.000
CFV CAJ CAQ HAQA 109.470 3.000
CFV CAJ CAQ OAR 109.470 3.000
CFV HAQ CAQ HAQA 107.900 3.000
CFV HAQ CAQ OAR 109.470 3.000
CFV HAQA CAQ OAR 109.470 3.000
CFV CAQ OAR HOAR 109.470 3.000
CFV CAJ OAK CAL 111.800 3.000
CFV OAK CAL HAL 109.470 3.000
CFV OAK CAL HALA 109.470 3.000
CFV OAK CAL PAM 109.500 3.000
CFV HAL CAL HALA 107.900 3.000
CFV HAL CAL PAM 109.500 3.000
CFV HALA CAL PAM 109.500 3.000
CFV CAL PAM OAO 109.500 3.000
CFV CAL PAM OAP 109.500 3.000
CFV CAL PAM OAN 109.500 3.000
CFV OAO PAM OAP 109.500 3.000
CFV OAO PAM OAN 109.500 3.000
CFV OAP PAM OAN 109.500 3.000
CFV PAM OAP HOAP 120.000 3.000
CFV PAM OAN HOAN 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
CFV CONST_1 OAI CAH NAG CAE 180.000 0.000 0
CFV CONST_2 CAH NAG CAE CAD 0.000 0.000 0
CFV CONST_3 NAG CAE NAF HNAF 179.990 0.000 0
CFV CONST_4 NAG CAE CAD CAC 0.000 0.000 0
CFV CONST_5 CAE CAD CAC NAB 0.000 0.000 0
CFV CONST_6 OAI CAH NAB CAA 0.000 0.000 0
CFV CONST_7 CAH NAB CAC CAD 0.000 0.000 0
CFV var_1 CAH NAB CAA CAJ -90.254 20.000 1
CFV var_2 NAB CAA CAJ OAK 64.935 20.000 3
CFV var_3 CAA CAJ CAQ OAR -55.057 20.000 3
CFV var_4 CAJ CAQ OAR HOAR -179.976 20.000 1
CFV var_5 CAA CAJ OAK CAL -149.994 20.000 1
CFV var_6 CAJ OAK CAL PAM 75.056 20.000 1
CFV var_7 OAK CAL PAM OAN -179.984 20.000 1
CFV var_8 CAL PAM OAP HOAP -59.992 20.000 1
CFV var_9 CAL PAM OAN HOAN 179.977 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
CFV chir_01 CAJ OAK CAQ CAA 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
CFV plan-1 NAB 0.020
CFV plan-1 CAA 0.020
CFV plan-1 CAC 0.020
CFV plan-1 CAH 0.020
CFV plan-1 CAD 0.020
CFV plan-1 CAE 0.020
CFV plan-1 NAG 0.020
CFV plan-1 HAC 0.020
CFV plan-1 HAD 0.020
CFV plan-1 NAF 0.020
CFV plan-1 OAI 0.020
CFV plan-1 HNAA 0.020
CFV plan-1 HNAF 0.020
CFV plan-2 NAF 0.020
CFV plan-2 CAE 0.020
CFV plan-2 HNAF 0.020
CFV plan-2 HNAA 0.020
# ------------------------------------------------------
|
