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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
DX1 DX1 '6,7-bis(1-methylethyl)pteridine-2,4-' non-polymer 36 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX1
#
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
DX1 N12 N NH2 0.000 0.000 0.000 0.000
DX1 HN12 H H 0.000 0.993 -0.206 0.004
DX1 HN1B H H 0.000 -0.305 0.967 0.006
DX1 C2 C CR6 0.000 -0.923 -1.022 -0.014
DX1 C3 C CR66 0.000 -2.361 -0.744 -0.020
DX1 N4 N NRD6 0.000 -2.841 0.496 -0.013
DX1 C5 C CR6 0.000 -4.144 0.687 -0.019
DX1 C13 C CH1 0.000 -4.692 2.091 -0.018
DX1 H13 H H 0.000 -5.780 2.059 0.129
DX1 C15 C CH3 0.000 -4.376 2.763 -1.356
DX1 H15B H H 0.000 -3.327 2.794 -1.498
DX1 H15A H H 0.000 -4.822 2.211 -2.144
DX1 H15 H H 0.000 -4.761 3.750 -1.356
DX1 C14 C CH3 0.000 -4.046 2.888 1.117
DX1 H14B H H 0.000 -4.430 3.875 1.119
DX1 H14A H H 0.000 -4.263 2.424 2.044
DX1 H14 H H 0.000 -2.997 2.919 0.976
DX1 C8 C CR66 0.000 -3.249 -1.848 -0.035
DX1 N9 N NRD6 0.000 -2.734 -3.085 -0.042
DX1 C10 C CR6 0.000 -1.430 -3.279 -0.036
DX1 N11 N NH2 0.000 -0.963 -4.580 -0.044
DX1 HN1A H H 0.000 -1.611 -5.360 -0.055
DX1 HN11 H H 0.000 0.035 -4.768 -0.039
DX1 N1 N NRD6 0.000 -0.542 -2.291 -0.022
DX1 N7 N NRD6 0.000 -4.566 -1.632 -0.042
DX1 C6 C CR6 0.000 -5.021 -0.396 -0.034
DX1 C16 C CH1 0.000 -6.507 -0.150 -0.041
DX1 H16 H H 0.000 -6.708 0.873 -0.389
DX1 C18 C CH3 0.000 -7.059 -0.325 1.376
DX1 H18B H H 0.000 -8.105 -0.153 1.372
DX1 H18A H H 0.000 -6.866 -1.311 1.712
DX1 H18 H H 0.000 -6.591 0.367 2.026
DX1 C17 C CH3 0.000 -7.185 -1.150 -0.979
DX1 H17B H H 0.000 -6.804 -1.031 -1.960
DX1 H17A H H 0.000 -6.992 -2.137 -0.645
DX1 H17 H H 0.000 -8.230 -0.979 -0.985
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
DX1 N12 n/a C2 START
DX1 HN12 N12 . .
DX1 HN1B N12 . .
DX1 C2 N12 C3 .
DX1 C3 C2 C8 .
DX1 N4 C3 C5 .
DX1 C5 N4 C13 .
DX1 C13 C5 C14 .
DX1 H13 C13 . .
DX1 C15 C13 H15 .
DX1 H15B C15 . .
DX1 H15A C15 . .
DX1 H15 C15 . .
DX1 C14 C13 H14 .
DX1 H14B C14 . .
DX1 H14A C14 . .
DX1 H14 C14 . .
DX1 C8 C3 N7 .
DX1 N9 C8 C10 .
DX1 C10 N9 N1 .
DX1 N11 C10 HN11 .
DX1 HN1A N11 . .
DX1 HN11 N11 . .
DX1 N1 C10 . .
DX1 N7 C8 C6 .
DX1 C6 N7 C16 .
DX1 C16 C6 C17 .
DX1 H16 C16 . .
DX1 C18 C16 H18 .
DX1 H18B C18 . .
DX1 H18A C18 . .
DX1 H18 C18 . .
DX1 C17 C16 H17 .
DX1 H17B C17 . .
DX1 H17A C17 . .
DX1 H17 C17 . END
DX1 C5 C6 . ADD
DX1 C2 N1 . 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
DX1 C5 C6 double 1.487 0.020
DX1 C5 N4 single 1.350 0.020
DX1 C13 C5 single 1.480 0.020
DX1 C6 N7 single 1.350 0.020
DX1 N7 C8 double 1.350 0.020
DX1 C2 N1 double 1.350 0.020
DX1 C2 N12 single 1.355 0.020
DX1 C3 C2 single 1.490 0.020
DX1 N1 C10 single 1.350 0.020
DX1 C16 C6 single 1.480 0.020
DX1 N11 C10 single 1.355 0.020
DX1 C10 N9 double 1.350 0.020
DX1 N9 C8 single 1.350 0.020
DX1 C8 C3 single 1.490 0.020
DX1 C17 C16 single 1.524 0.020
DX1 C18 C16 single 1.524 0.020
DX1 N4 C3 double 1.350 0.020
DX1 C14 C13 single 1.524 0.020
DX1 C15 C13 single 1.524 0.020
DX1 HN11 N11 single 1.010 0.020
DX1 HN1A N11 single 1.010 0.020
DX1 HN12 N12 single 1.010 0.020
DX1 HN1B N12 single 1.010 0.020
DX1 H16 C16 single 1.099 0.020
DX1 H17 C17 single 1.059 0.020
DX1 H17A C17 single 1.059 0.020
DX1 H17B C17 single 1.059 0.020
DX1 H18 C18 single 1.059 0.020
DX1 H18A C18 single 1.059 0.020
DX1 H18B C18 single 1.059 0.020
DX1 H13 C13 single 1.099 0.020
DX1 H14 C14 single 1.059 0.020
DX1 H14A C14 single 1.059 0.020
DX1 H14B C14 single 1.059 0.020
DX1 H15 C15 single 1.059 0.020
DX1 H15A C15 single 1.059 0.020
DX1 H15B C15 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
DX1 HN12 N12 HN1B 120.000 3.000
DX1 HN12 N12 C2 120.000 3.000
DX1 HN1B N12 C2 120.000 3.000
DX1 N12 C2 C3 120.000 3.000
DX1 N12 C2 N1 120.000 3.000
DX1 C3 C2 N1 120.000 3.000
DX1 C2 C3 N4 120.000 3.000
DX1 C2 C3 C8 120.000 3.000
DX1 N4 C3 C8 120.000 3.000
DX1 C3 N4 C5 120.000 3.000
DX1 N4 C5 C13 120.000 3.000
DX1 N4 C5 C6 120.000 3.000
DX1 C13 C5 C6 120.000 3.000
DX1 C5 C13 H13 109.470 3.000
DX1 C5 C13 C15 109.470 3.000
DX1 C5 C13 C14 109.470 3.000
DX1 H13 C13 C15 108.340 3.000
DX1 H13 C13 C14 108.340 3.000
DX1 C15 C13 C14 111.000 3.000
DX1 C13 C15 H15B 109.470 3.000
DX1 C13 C15 H15A 109.470 3.000
DX1 C13 C15 H15 109.470 3.000
DX1 H15B C15 H15A 109.470 3.000
DX1 H15B C15 H15 109.470 3.000
DX1 H15A C15 H15 109.470 3.000
DX1 C13 C14 H14B 109.470 3.000
DX1 C13 C14 H14A 109.470 3.000
DX1 C13 C14 H14 109.470 3.000
DX1 H14B C14 H14A 109.470 3.000
DX1 H14B C14 H14 109.470 3.000
DX1 H14A C14 H14 109.470 3.000
DX1 C3 C8 N9 120.000 3.000
DX1 C3 C8 N7 120.000 3.000
DX1 N9 C8 N7 120.000 3.000
DX1 C8 N9 C10 120.000 3.000
DX1 N9 C10 N11 120.000 3.000
DX1 N9 C10 N1 120.000 3.000
DX1 N11 C10 N1 120.000 3.000
DX1 C10 N11 HN1A 120.000 3.000
DX1 C10 N11 HN11 120.000 3.000
DX1 HN1A N11 HN11 120.000 3.000
DX1 C10 N1 C2 120.000 3.000
DX1 C8 N7 C6 120.000 3.000
DX1 N7 C6 C16 120.000 3.000
DX1 N7 C6 C5 120.000 3.000
DX1 C16 C6 C5 120.000 3.000
DX1 C6 C16 H16 109.470 3.000
DX1 C6 C16 C18 109.470 3.000
DX1 C6 C16 C17 109.470 3.000
DX1 H16 C16 C18 108.340 3.000
DX1 H16 C16 C17 108.340 3.000
DX1 C18 C16 C17 111.000 3.000
DX1 C16 C18 H18B 109.470 3.000
DX1 C16 C18 H18A 109.470 3.000
DX1 C16 C18 H18 109.470 3.000
DX1 H18B C18 H18A 109.470 3.000
DX1 H18B C18 H18 109.470 3.000
DX1 H18A C18 H18 109.470 3.000
DX1 C16 C17 H17B 109.470 3.000
DX1 C16 C17 H17A 109.470 3.000
DX1 C16 C17 H17 109.470 3.000
DX1 H17B C17 H17A 109.470 3.000
DX1 H17B C17 H17 109.470 3.000
DX1 H17A C17 H17 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
DX1 CONST_1 HN1B N12 C2 C3 -0.028 0.000 0
DX1 CONST_2 N12 C2 N1 C10 180.000 0.000 0
DX1 CONST_3 N12 C2 C3 C8 180.000 0.000 0
DX1 CONST_4 C2 C3 N4 C5 180.000 0.000 0
DX1 CONST_5 C3 N4 C5 C13 180.000 0.000 0
DX1 CONST_6 N4 C5 C6 N7 0.000 0.000 0
DX1 var_1 N4 C5 C13 C14 -51.488 20.000 1
DX1 var_2 C5 C13 C15 H15 179.990 20.000 3
DX1 var_3 C5 C13 C14 H14 60.000 20.000 3
DX1 CONST_7 C2 C3 C8 N7 180.000 0.000 0
DX1 CONST_8 C3 C8 N9 C10 0.000 0.000 0
DX1 CONST_9 C8 N9 C10 N1 0.000 0.000 0
DX1 CONST_10 N9 C10 N11 HN11 -179.941 0.000 0
DX1 CONST_11 N9 C10 N1 C2 0.000 0.000 0
DX1 CONST_12 C3 C8 N7 C6 0.000 0.000 0
DX1 CONST_13 C8 N7 C6 C16 180.000 0.000 0
DX1 var_4 N7 C6 C16 C17 -39.952 20.000 1
DX1 var_5 C6 C16 C18 H18 60.011 20.000 3
DX1 var_6 C6 C16 C17 H17 -179.996 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
DX1 chir_01 C16 C6 C17 C18 negativ
DX1 chir_02 C13 C5 C14 C15 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
DX1 plan-1 C5 0.020
DX1 plan-1 C6 0.020
DX1 plan-1 N4 0.020
DX1 plan-1 C13 0.020
DX1 plan-1 N7 0.020
DX1 plan-1 C8 0.020
DX1 plan-1 C16 0.020
DX1 plan-1 N9 0.020
DX1 plan-1 C3 0.020
DX1 plan-1 C2 0.020
DX1 plan-1 N1 0.020
DX1 plan-1 C10 0.020
DX1 plan-1 N12 0.020
DX1 plan-1 N11 0.020
DX1 plan-1 HN12 0.020
DX1 plan-1 HN1B 0.020
DX1 plan-1 HN1A 0.020
DX1 plan-1 HN11 0.020
DX1 plan-2 N11 0.020
DX1 plan-2 C10 0.020
DX1 plan-2 HN11 0.020
DX1 plan-2 HN1A 0.020
DX1 plan-3 N12 0.020
DX1 plan-3 C2 0.020
DX1 plan-3 HN12 0.020
DX1 plan-3 HN1B 0.020
# ------------------------------------------------------
|
