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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
XFE XFE '(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]py' non-polymer 31 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XFE
#
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
XFE N16 N NH2 0.000 0.000 0.000 0.000
XFE HN16 H H 0.000 0.859 0.191 -0.503
XFE HN1A H H 0.000 0.031 -0.574 0.835
XFE C1 C CH1 0.000 -1.277 0.549 -0.476
XFE H1 H H 0.000 -1.137 1.096 -1.419
XFE C5 C CH2 0.000 -2.328 -0.575 -0.646
XFE H5 H H 0.000 -2.257 -1.335 0.135
XFE H5A H H 0.000 -2.272 -1.055 -1.625
XFE N4 N NT 0.000 -3.621 0.149 -0.519
XFE C3 C CH2 0.000 -3.420 1.156 0.544
XFE H3 H H 0.000 -3.747 0.767 1.510
XFE H3A H H 0.000 -3.971 2.071 0.316
XFE C2 C CH2 0.000 -1.912 1.464 0.596
XFE H2A H H 0.000 -1.488 1.229 1.574
XFE H2 H H 0.000 -1.706 2.508 0.353
XFE C6 C CR6 0.000 -4.647 -0.719 -0.193
XFE C10 C CR56 0.000 -5.947 -0.243 0.035
XFE C14 C CR5 0.000 -6.587 1.072 0.018
XFE C15 C CH3 0.000 -5.921 2.390 -0.282
XFE H15B H H 0.000 -5.109 2.233 -0.943
XFE H15A H H 0.000 -6.622 3.044 -0.733
XFE H15 H H 0.000 -5.566 2.820 0.618
XFE C13 C CR15 0.000 -7.882 0.876 0.310
XFE H13 H H 0.000 -8.632 1.656 0.368
XFE N12 N NR15 0.000 -8.116 -0.458 0.523
XFE HN12 H H 0.000 -9.037 -0.870 0.772
XFE C11 C CR56 0.000 -6.958 -1.167 0.360
XFE N9 N NRD6 0.000 -6.636 -2.456 0.449
XFE C8 C CR16 0.000 -5.402 -2.858 0.232
XFE H8 H H 0.000 -5.178 -3.915 0.312
XFE N7 N NRD6 0.000 -4.425 -2.026 -0.081
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
XFE N16 n/a C1 START
XFE HN16 N16 . .
XFE HN1A N16 . .
XFE C1 N16 C5 .
XFE H1 C1 . .
XFE C5 C1 N4 .
XFE H5 C5 . .
XFE H5A C5 . .
XFE N4 C5 C6 .
XFE C3 N4 C2 .
XFE H3 C3 . .
XFE H3A C3 . .
XFE C2 C3 H2 .
XFE H2A C2 . .
XFE H2 C2 . .
XFE C6 N4 C10 .
XFE C10 C6 C14 .
XFE C14 C10 C13 .
XFE C15 C14 H15 .
XFE H15B C15 . .
XFE H15A C15 . .
XFE H15 C15 . .
XFE C13 C14 N12 .
XFE H13 C13 . .
XFE N12 C13 C11 .
XFE HN12 N12 . .
XFE C11 N12 N9 .
XFE N9 C11 C8 .
XFE C8 N9 N7 .
XFE H8 C8 . .
XFE N7 C8 . END
XFE C1 C2 . ADD
XFE C6 N7 . ADD
XFE C10 C11 . 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
XFE C5 C1 single 1.524 0.020
XFE C1 C2 single 1.524 0.020
XFE C1 N16 single 1.450 0.020
XFE H1 C1 single 1.099 0.020
XFE C2 C3 single 1.524 0.020
XFE H2 C2 single 1.092 0.020
XFE H2A C2 single 1.092 0.020
XFE C3 N4 single 1.469 0.020
XFE H3 C3 single 1.092 0.020
XFE H3A C3 single 1.092 0.020
XFE C6 N4 single 1.405 0.020
XFE N4 C5 single 1.469 0.020
XFE H5 C5 single 1.092 0.020
XFE H5A C5 single 1.092 0.020
XFE C10 C6 double 1.490 0.020
XFE C6 N7 single 1.350 0.020
XFE N7 C8 double 1.337 0.020
XFE C8 N9 single 1.337 0.020
XFE H8 C8 single 1.083 0.020
XFE N9 C11 double 1.355 0.020
XFE C10 C11 single 1.490 0.020
XFE C14 C10 single 1.490 0.020
XFE C11 N12 single 1.340 0.020
XFE N12 C13 single 1.350 0.020
XFE C13 C14 double 1.387 0.020
XFE H13 C13 single 1.083 0.020
XFE C15 C14 single 1.506 0.020
XFE H15 C15 single 1.059 0.020
XFE H15A C15 single 1.059 0.020
XFE H15B C15 single 1.059 0.020
XFE HN16 N16 single 1.010 0.020
XFE HN1A N16 single 1.010 0.020
XFE HN12 N12 single 1.040 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
XFE HN16 N16 HN1A 120.000 3.000
XFE HN16 N16 C1 120.000 3.000
XFE HN1A N16 C1 120.000 3.000
XFE N16 C1 H1 109.470 3.000
XFE N16 C1 C5 109.470 3.000
XFE N16 C1 C2 109.470 3.000
XFE H1 C1 C5 108.340 3.000
XFE H1 C1 C2 108.340 3.000
XFE C5 C1 C2 109.470 3.000
XFE C1 C5 H5 109.470 3.000
XFE C1 C5 H5A 109.470 3.000
XFE C1 C5 N4 109.500 3.000
XFE H5 C5 H5A 107.900 3.000
XFE H5 C5 N4 109.470 3.000
XFE H5A C5 N4 109.470 3.000
XFE C5 N4 C3 109.470 3.000
XFE C5 N4 C6 109.500 3.000
XFE C3 N4 C6 109.500 3.000
XFE N4 C3 H3 109.470 3.000
XFE N4 C3 H3A 109.470 3.000
XFE N4 C3 C2 109.470 3.000
XFE H3 C3 H3A 107.900 3.000
XFE H3 C3 C2 109.470 3.000
XFE H3A C3 C2 109.470 3.000
XFE C3 C2 H2A 109.470 3.000
XFE C3 C2 H2 109.470 3.000
XFE C3 C2 C1 111.000 3.000
XFE H2A C2 H2 107.900 3.000
XFE H2A C2 C1 109.470 3.000
XFE H2 C2 C1 109.470 3.000
XFE N4 C6 C10 120.000 3.000
XFE N4 C6 N7 120.000 3.000
XFE C10 C6 N7 120.000 3.000
XFE C6 C10 C14 132.000 3.000
XFE C6 C10 C11 120.000 3.000
XFE C14 C10 C11 108.000 3.000
XFE C10 C14 C15 108.000 3.000
XFE C10 C14 C13 108.000 3.000
XFE C15 C14 C13 108.000 3.000
XFE C14 C15 H15B 109.470 3.000
XFE C14 C15 H15A 109.470 3.000
XFE C14 C15 H15 109.470 3.000
XFE H15B C15 H15A 109.470 3.000
XFE H15B C15 H15 109.470 3.000
XFE H15A C15 H15 109.470 3.000
XFE C14 C13 H13 126.000 3.000
XFE C14 C13 N12 108.000 3.000
XFE H13 C13 N12 126.000 3.000
XFE C13 N12 HN12 126.000 3.000
XFE C13 N12 C11 108.000 3.000
XFE HN12 N12 C11 126.000 3.000
XFE N12 C11 N9 132.000 3.000
XFE N12 C11 C10 108.000 3.000
XFE N9 C11 C10 120.000 3.000
XFE C11 N9 C8 120.000 3.000
XFE N9 C8 H8 120.000 3.000
XFE N9 C8 N7 120.000 3.000
XFE H8 C8 N7 120.000 3.000
XFE C8 N7 C6 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
XFE var_1 HN1A N16 C1 C5 -53.578 20.000 1
XFE var_2 N16 C1 C2 C3 -150.000 20.000 3
XFE var_3 N16 C1 C5 N4 150.000 20.000 3
XFE var_4 C1 C5 N4 C6 -150.000 20.000 1
XFE var_5 C5 N4 C3 C2 30.000 20.000 1
XFE var_6 N4 C3 C2 C1 0.000 20.000 3
XFE var_7 C5 N4 C6 C10 177.187 20.000 1
XFE CONST_1 N4 C6 N7 C8 180.000 0.000 0
XFE CONST_2 N4 C6 C10 C14 0.000 0.000 0
XFE CONST_3 C6 C10 C11 N12 180.000 0.000 0
XFE CONST_4 C6 C10 C14 C13 180.000 0.000 0
XFE var_8 C10 C14 C15 H15 -90.742 20.000 1
XFE CONST_5 C10 C14 C13 N12 0.000 0.000 0
XFE CONST_6 C14 C13 N12 C11 0.000 0.000 0
XFE CONST_7 C13 N12 C11 N9 180.000 0.000 0
XFE CONST_8 N12 C11 N9 C8 180.000 0.000 0
XFE CONST_9 C11 N9 C8 N7 0.000 0.000 0
XFE CONST_10 N9 C8 N7 C6 0.000 0.000 0
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
XFE chir_01 C1 C2 C5 N16 positiv
XFE chir_02 N4 C3 C5 C6 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
XFE plan-1 C6 0.020
XFE plan-1 N4 0.020
XFE plan-1 N7 0.020
XFE plan-1 C10 0.020
XFE plan-1 C8 0.020
XFE plan-1 N9 0.020
XFE plan-1 H8 0.020
XFE plan-1 C11 0.020
XFE plan-1 C14 0.020
XFE plan-1 N12 0.020
XFE plan-1 C13 0.020
XFE plan-1 HN12 0.020
XFE plan-1 H13 0.020
XFE plan-1 C15 0.020
XFE plan-2 N16 0.020
XFE plan-2 C1 0.020
XFE plan-2 HN16 0.020
XFE plan-2 HN1A 0.020
# ------------------------------------------------------
|
