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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
AX3 AX3 'N~2~-cyclopropyl-1,3,5-triazine-2,4,' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX3
#
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
AX3 NAB N NH2 0.000 0.000 0.000 0.000
AX3 HNAC H H 0.000 0.206 0.994 0.006
AX3 HNAD H H 0.000 0.768 -0.663 0.007
AX3 CAJ C CR6 0.000 -1.307 -0.443 -0.017
AX3 NAG N NRD6 0.000 -2.305 0.434 -0.025
AX3 NAE N NRD6 0.000 -1.567 -1.747 -0.025
AX3 CAI C CR6 0.000 -2.826 -2.174 -0.035
AX3 NAA N NH2 0.000 -3.096 -3.527 -0.037
AX3 HNAB H H 0.000 -2.339 -4.203 -0.031
AX3 HNAA H H 0.000 -4.055 -3.861 -0.045
AX3 NAF N NRD6 0.000 -3.824 -1.296 -0.044
AX3 CAK C CR6 0.000 -3.565 0.007 -0.042
AX3 NAH N NH1 0.000 -4.602 0.918 -0.050
AX3 HNAH H H 0.000 -4.405 1.908 -0.044
AX3 CAL C CH1 0.000 -5.990 0.447 -0.068
AX3 HAL H H 0.000 -6.144 -0.628 -0.233
AX3 CAD C CH2 0.000 -6.985 1.148 0.859
AX3 HADA H H 0.000 -6.806 2.095 1.372
AX3 HAD H H 0.000 -7.932 0.724 1.201
AX3 CAC C CH2 0.000 -7.046 1.387 -0.650
AX3 HACA H H 0.000 -8.022 1.078 -1.030
AX3 HAC H H 0.000 -6.897 2.449 -0.858
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
AX3 NAB n/a CAJ START
AX3 HNAC NAB . .
AX3 HNAD NAB . .
AX3 CAJ NAB NAE .
AX3 NAG CAJ . .
AX3 NAE CAJ CAI .
AX3 CAI NAE NAF .
AX3 NAA CAI HNAA .
AX3 HNAB NAA . .
AX3 HNAA NAA . .
AX3 NAF CAI CAK .
AX3 CAK NAF NAH .
AX3 NAH CAK CAL .
AX3 HNAH NAH . .
AX3 CAL NAH CAC .
AX3 HAL CAL . .
AX3 CAD CAL HAD .
AX3 HADA CAD . .
AX3 HAD CAD . .
AX3 CAC CAL HAC .
AX3 HACA CAC . .
AX3 HAC CAC . END
AX3 CAC CAD . ADD
AX3 CAK NAG . 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
AX3 CAC CAD single 1.524 0.020
AX3 CAC CAL single 1.524 0.020
AX3 CAD CAL single 1.524 0.020
AX3 CAL NAH single 1.450 0.020
AX3 NAH CAK single 1.350 0.020
AX3 CAK NAG double 1.350 0.020
AX3 CAK NAF single 1.350 0.020
AX3 NAG CAJ single 1.350 0.020
AX3 NAF CAI double 1.350 0.020
AX3 NAA CAI single 1.355 0.020
AX3 CAI NAE single 1.350 0.020
AX3 NAE CAJ double 1.350 0.020
AX3 CAJ NAB single 1.355 0.020
AX3 HAC CAC single 1.092 0.020
AX3 HACA CAC single 1.092 0.020
AX3 HAD CAD single 1.092 0.020
AX3 HADA CAD single 1.092 0.020
AX3 HAL CAL single 1.099 0.020
AX3 HNAH NAH single 1.010 0.020
AX3 HNAA NAA single 1.010 0.020
AX3 HNAB NAA single 1.010 0.020
AX3 HNAC NAB single 1.010 0.020
AX3 HNAD NAB 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
AX3 HNAC NAB HNAD 120.000 3.000
AX3 HNAC NAB CAJ 120.000 3.000
AX3 HNAD NAB CAJ 120.000 3.000
AX3 NAB CAJ NAG 120.000 3.000
AX3 NAB CAJ NAE 120.000 3.000
AX3 NAG CAJ NAE 120.000 3.000
AX3 CAJ NAG CAK 120.000 3.000
AX3 CAJ NAE CAI 120.000 3.000
AX3 NAE CAI NAA 120.000 3.000
AX3 NAE CAI NAF 120.000 3.000
AX3 NAA CAI NAF 120.000 3.000
AX3 CAI NAA HNAB 120.000 3.000
AX3 CAI NAA HNAA 120.000 3.000
AX3 HNAB NAA HNAA 120.000 3.000
AX3 CAI NAF CAK 120.000 3.000
AX3 NAF CAK NAH 120.000 3.000
AX3 NAF CAK NAG 120.000 3.000
AX3 NAH CAK NAG 120.000 3.000
AX3 CAK NAH HNAH 120.000 3.000
AX3 CAK NAH CAL 120.000 3.000
AX3 HNAH NAH CAL 118.500 3.000
AX3 NAH CAL HAL 108.550 3.000
AX3 NAH CAL CAD 110.000 3.000
AX3 NAH CAL CAC 110.000 3.000
AX3 HAL CAL CAD 108.340 3.000
AX3 HAL CAL CAC 108.340 3.000
AX3 CAD CAL CAC 60.000 3.000
AX3 CAL CAD HADA 109.470 3.000
AX3 CAL CAD HAD 109.470 3.000
AX3 CAL CAD CAC 60.000 3.000
AX3 HADA CAD HAD 107.900 3.000
AX3 HADA CAD CAC 109.470 3.000
AX3 HAD CAD CAC 109.470 3.000
AX3 CAL CAC HACA 109.470 3.000
AX3 CAL CAC HAC 109.470 3.000
AX3 CAL CAC CAD 60.000 3.000
AX3 HACA CAC HAC 107.900 3.000
AX3 HACA CAC CAD 109.470 3.000
AX3 HAC CAC CAD 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
AX3 CONST_1 HNAD NAB CAJ NAE -0.046 0.000 0
AX3 CONST_2 NAB CAJ NAG CAK 180.000 0.000 0
AX3 CONST_3 NAB CAJ NAE CAI 180.000 0.000 0
AX3 CONST_4 CAJ NAE CAI NAF 0.000 0.000 0
AX3 CONST_5 NAE CAI NAA HNAA -179.972 0.000 0
AX3 CONST_6 NAE CAI NAF CAK 0.000 0.000 0
AX3 CONST_7 CAI NAF CAK NAH 180.000 0.000 0
AX3 CONST_8 NAF CAK NAG CAJ 0.000 0.000 0
AX3 var_1 NAF CAK NAH CAL -0.304 20.000 1
AX3 var_2 CAK NAH CAL CAC -154.986 20.000 3
AX3 var_3 NAH CAL CAD CAC 107.487 20.000 3
AX3 var_4 NAH CAL CAC CAD -107.471 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
AX3 chir_01 CAL CAC CAD NAH 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
AX3 plan-1 NAH 0.020
AX3 plan-1 CAL 0.020
AX3 plan-1 CAK 0.020
AX3 plan-1 HNAH 0.020
AX3 plan-2 CAK 0.020
AX3 plan-2 NAH 0.020
AX3 plan-2 NAG 0.020
AX3 plan-2 NAF 0.020
AX3 plan-2 CAI 0.020
AX3 plan-2 NAE 0.020
AX3 plan-2 CAJ 0.020
AX3 plan-2 NAA 0.020
AX3 plan-2 NAB 0.020
AX3 plan-2 HNAH 0.020
AX3 plan-2 HNAB 0.020
AX3 plan-2 HNAA 0.020
AX3 plan-2 HNAC 0.020
AX3 plan-2 HNAD 0.020
AX3 plan-3 NAA 0.020
AX3 plan-3 CAI 0.020
AX3 plan-3 HNAA 0.020
AX3 plan-3 HNAB 0.020
AX3 plan-4 NAB 0.020
AX3 plan-4 CAJ 0.020
AX3 plan-4 HNAC 0.020
AX3 plan-4 HNAD 0.020
# ------------------------------------------------------
|
