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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
XCF XCF '5-[[(2R)-2-cyclopropyl-7,8-dimethoxy' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XCF
#
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
XCF N7 N NH2 0.000 0.000 0.000 0.000
XCF HN7 H H 0.000 0.833 0.473 -0.336
XCF HN7A H H 0.000 -0.521 0.411 0.769
XCF C6 C CR6 0.000 -0.419 -1.186 -0.580
XCF N5 N NRD6 0.000 0.264 -1.724 -1.586
XCF C8 C CR6 0.000 -1.566 -1.835 -0.118
XCF C1 C CR16 0.000 -1.949 -3.013 -0.729
XCF H1 H H 0.000 -2.835 -3.540 -0.397
XCF N2 N NRD6 0.000 -1.220 -3.491 -1.728
XCF C3 C CR6 0.000 -0.134 -2.857 -2.143
XCF N4 N NH2 0.000 0.600 -3.391 -3.188
XCF HN4A H H 0.000 0.314 -4.259 -3.628
XCF HN4 H H 0.000 1.434 -2.919 -3.526
XCF C9 C CH2 0.000 -2.370 -1.261 1.020
XCF H9 H H 0.000 -1.697 -0.787 1.737
XCF H9A H H 0.000 -2.922 -2.062 1.515
XCF C10 C CR6 0.000 -3.337 -0.237 0.484
XCF C21 C CR16 0.000 -2.978 1.095 0.429
XCF H21 H H 0.000 -2.000 1.404 0.776
XCF C18 C CR6 0.000 -3.865 2.040 -0.068
XCF O19 O O2 0.000 -3.499 3.348 -0.123
XCF C20 C CH3 0.000 -2.188 3.675 0.342
XCF H20B H H 0.000 -1.468 3.154 -0.233
XCF H20A H H 0.000 -2.028 4.718 0.247
XCF H20 H H 0.000 -2.094 3.396 1.360
XCF C15 C CR6 0.000 -5.129 1.656 -0.507
XCF O16 O O2 0.000 -5.997 2.587 -0.990
XCF C17 C CH3 0.000 -6.832 3.250 -0.038
XCF H17B H H 0.000 -6.231 3.811 0.629
XCF H17A H H 0.000 -7.498 3.900 -0.545
XCF H17 H H 0.000 -7.388 2.531 0.507
XCF C12 C CR6 0.000 -5.500 0.323 -0.451
XCF C11 C CR6 0.000 -4.599 -0.629 0.047
XCF O13 O O2 0.000 -6.724 -0.089 -0.870
XCF C14 C CH1 0.000 -7.316 -1.185 -0.172
XCF H14 H H 0.000 -8.188 -1.545 -0.735
XCF C28 C C1 0.000 -6.326 -2.310 -0.016
XCF H28 H H 0.000 -6.670 -3.330 0.005
XCF C27 C C1 0.000 -5.027 -2.043 0.095
XCF H27 H H 0.000 -4.307 -2.836 0.217
XCF C24 C CH1 0.000 -7.768 -0.716 1.213
XCF H24 H H 0.000 -7.091 -0.035 1.747
XCF C26 C CH2 0.000 -9.268 -0.503 1.432
XCF H26 H H 0.000 -10.056 -0.855 0.763
XCF H26A H H 0.000 -9.706 0.120 2.213
XCF C25 C CH2 0.000 -8.564 -1.704 2.069
XCF H25A H H 0.000 -8.501 -2.701 1.629
XCF H25 H H 0.000 -8.151 -1.726 3.080
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
XCF N7 n/a C6 START
XCF HN7 N7 . .
XCF HN7A N7 . .
XCF C6 N7 C8 .
XCF N5 C6 . .
XCF C8 C6 C9 .
XCF C1 C8 N2 .
XCF H1 C1 . .
XCF N2 C1 C3 .
XCF C3 N2 N4 .
XCF N4 C3 HN4 .
XCF HN4A N4 . .
XCF HN4 N4 . .
XCF C9 C8 C10 .
XCF H9 C9 . .
XCF H9A C9 . .
XCF C10 C9 C21 .
XCF C21 C10 C18 .
XCF H21 C21 . .
XCF C18 C21 C15 .
XCF O19 C18 C20 .
XCF C20 O19 H20 .
XCF H20B C20 . .
XCF H20A C20 . .
XCF H20 C20 . .
XCF C15 C18 C12 .
XCF O16 C15 C17 .
XCF C17 O16 H17 .
XCF H17B C17 . .
XCF H17A C17 . .
XCF H17 C17 . .
XCF C12 C15 O13 .
XCF C11 C12 . .
XCF O13 C12 C14 .
XCF C14 O13 C24 .
XCF H14 C14 . .
XCF C28 C14 C27 .
XCF H28 C28 . .
XCF C27 C28 H27 .
XCF H27 C27 . .
XCF C24 C14 C26 .
XCF H24 C24 . .
XCF C26 C24 C25 .
XCF H26 C26 . .
XCF H26A C26 . .
XCF C25 C26 H25 .
XCF H25A C25 . .
XCF H25 C25 . END
XCF C3 N5 . ADD
XCF C10 C11 . ADD
XCF C11 C27 . ADD
XCF C24 C25 . 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
XCF N4 C3 single 1.355 0.020
XCF C3 N5 double 1.350 0.020
XCF C3 N2 single 1.350 0.020
XCF N5 C6 single 1.350 0.020
XCF N2 C1 double 1.337 0.020
XCF C1 C8 single 1.390 0.020
XCF C8 C6 double 1.487 0.020
XCF C9 C8 single 1.511 0.020
XCF C6 N7 single 1.355 0.020
XCF C10 C9 single 1.511 0.020
XCF C10 C11 double 1.487 0.020
XCF C21 C10 single 1.390 0.020
XCF C11 C27 single 1.480 0.020
XCF C11 C12 single 1.487 0.020
XCF C27 C28 double 1.330 0.020
XCF C28 C14 single 1.510 0.020
XCF C24 C14 single 1.524 0.020
XCF C14 O13 single 1.426 0.020
XCF C24 C25 single 1.524 0.020
XCF C26 C24 single 1.524 0.020
XCF C25 C26 single 1.524 0.020
XCF O13 C12 single 1.370 0.020
XCF C12 C15 double 1.487 0.020
XCF O16 C15 single 1.370 0.020
XCF C15 C18 single 1.487 0.020
XCF C17 O16 single 1.426 0.020
XCF C18 C21 double 1.390 0.020
XCF O19 C18 single 1.370 0.020
XCF C20 O19 single 1.426 0.020
XCF HN4 N4 single 1.010 0.020
XCF HN4A N4 single 1.010 0.020
XCF H1 C1 single 1.083 0.020
XCF HN7 N7 single 1.010 0.020
XCF HN7A N7 single 1.010 0.020
XCF H9 C9 single 1.092 0.020
XCF H9A C9 single 1.092 0.020
XCF H27 C27 single 1.077 0.020
XCF H28 C28 single 1.077 0.020
XCF H14 C14 single 1.099 0.020
XCF H24 C24 single 1.099 0.020
XCF H25 C25 single 1.092 0.020
XCF H25A C25 single 1.092 0.020
XCF H26 C26 single 1.092 0.020
XCF H26A C26 single 1.092 0.020
XCF H17 C17 single 1.059 0.020
XCF H17A C17 single 1.059 0.020
XCF H17B C17 single 1.059 0.020
XCF H21 C21 single 1.083 0.020
XCF H20 C20 single 1.059 0.020
XCF H20A C20 single 1.059 0.020
XCF H20B C20 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
XCF HN7 N7 HN7A 120.000 3.000
XCF HN7 N7 C6 120.000 3.000
XCF HN7A N7 C6 120.000 3.000
XCF N7 C6 N5 120.000 3.000
XCF N7 C6 C8 120.000 3.000
XCF N5 C6 C8 120.000 3.000
XCF C6 N5 C3 120.000 3.000
XCF C6 C8 C1 120.000 3.000
XCF C6 C8 C9 120.000 3.000
XCF C1 C8 C9 120.000 3.000
XCF C8 C1 H1 120.000 3.000
XCF C8 C1 N2 120.000 3.000
XCF H1 C1 N2 120.000 3.000
XCF C1 N2 C3 120.000 3.000
XCF N2 C3 N4 120.000 3.000
XCF N2 C3 N5 120.000 3.000
XCF N4 C3 N5 120.000 3.000
XCF C3 N4 HN4A 120.000 3.000
XCF C3 N4 HN4 120.000 3.000
XCF HN4A N4 HN4 120.000 3.000
XCF C8 C9 H9 109.470 3.000
XCF C8 C9 H9A 109.470 3.000
XCF C8 C9 C10 109.470 3.000
XCF H9 C9 H9A 107.900 3.000
XCF H9 C9 C10 109.470 3.000
XCF H9A C9 C10 109.470 3.000
XCF C9 C10 C21 120.000 3.000
XCF C9 C10 C11 120.000 3.000
XCF C21 C10 C11 120.000 3.000
XCF C10 C21 H21 120.000 3.000
XCF C10 C21 C18 120.000 3.000
XCF H21 C21 C18 120.000 3.000
XCF C21 C18 O19 120.000 3.000
XCF C21 C18 C15 120.000 3.000
XCF O19 C18 C15 120.000 3.000
XCF C18 O19 C20 120.000 3.000
XCF O19 C20 H20B 109.470 3.000
XCF O19 C20 H20A 109.470 3.000
XCF O19 C20 H20 109.470 3.000
XCF H20B C20 H20A 109.470 3.000
XCF H20B C20 H20 109.470 3.000
XCF H20A C20 H20 109.470 3.000
XCF C18 C15 O16 120.000 3.000
XCF C18 C15 C12 120.000 3.000
XCF O16 C15 C12 120.000 3.000
XCF C15 O16 C17 120.000 3.000
XCF O16 C17 H17B 109.470 3.000
XCF O16 C17 H17A 109.470 3.000
XCF O16 C17 H17 109.470 3.000
XCF H17B C17 H17A 109.470 3.000
XCF H17B C17 H17 109.470 3.000
XCF H17A C17 H17 109.470 3.000
XCF C15 C12 C11 120.000 3.000
XCF C15 C12 O13 120.000 3.000
XCF C11 C12 O13 120.000 3.000
XCF C12 C11 C10 120.000 3.000
XCF C12 C11 C27 120.000 3.000
XCF C10 C11 C27 120.000 3.000
XCF C12 O13 C14 120.000 3.000
XCF O13 C14 H14 109.470 3.000
XCF O13 C14 C28 109.500 3.000
XCF O13 C14 C24 109.470 3.000
XCF H14 C14 C28 108.810 3.000
XCF H14 C14 C24 108.340 3.000
XCF C28 C14 C24 109.470 3.000
XCF C14 C28 H28 120.000 3.000
XCF C14 C28 C27 120.000 3.000
XCF H28 C28 C27 120.000 3.000
XCF C28 C27 H27 120.000 3.000
XCF C28 C27 C11 120.000 3.000
XCF H27 C27 C11 120.000 3.000
XCF C14 C24 H24 108.340 3.000
XCF C14 C24 C26 111.000 3.000
XCF C14 C24 C25 111.000 3.000
XCF H24 C24 C26 108.340 3.000
XCF H24 C24 C25 108.340 3.000
XCF C26 C24 C25 60.000 3.000
XCF C24 C26 H26 109.470 3.000
XCF C24 C26 H26A 109.470 3.000
XCF C24 C26 C25 60.000 3.000
XCF H26 C26 H26A 107.900 3.000
XCF H26 C26 C25 109.470 3.000
XCF H26A C26 C25 109.470 3.000
XCF C26 C25 H25A 109.470 3.000
XCF C26 C25 H25 109.470 3.000
XCF C26 C25 C24 60.000 3.000
XCF H25A C25 H25 107.900 3.000
XCF H25A C25 C24 109.470 3.000
XCF H25 C25 C24 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
XCF CONST_1 HN7A N7 C6 C8 0.082 0.000 0
XCF CONST_2 N7 C6 N5 C3 180.000 0.000 0
XCF CONST_3 N7 C6 C8 C9 0.000 0.000 0
XCF CONST_4 C6 C8 C1 N2 0.000 0.000 0
XCF CONST_5 C8 C1 N2 C3 0.000 0.000 0
XCF CONST_6 C1 N2 C3 N4 180.000 0.000 0
XCF CONST_7 N2 C3 N5 C6 0.000 0.000 0
XCF CONST_8 N2 C3 N4 HN4 179.703 0.000 0
XCF var_1 C6 C8 C9 C10 84.611 20.000 2
XCF var_2 C8 C9 C10 C21 -92.189 20.000 2
XCF CONST_9 C9 C10 C11 C12 180.000 0.000 0
XCF CONST_10 C9 C10 C21 C18 180.000 0.000 0
XCF CONST_11 C10 C21 C18 C15 0.000 0.000 0
XCF var_3 C21 C18 O19 C20 0.248 20.000 1
XCF var_4 C18 O19 C20 H20 -60.021 20.000 1
XCF CONST_12 C21 C18 C15 C12 0.000 0.000 0
XCF var_5 C18 C15 O16 C17 -87.374 20.000 1
XCF var_6 C15 O16 C17 H17 -56.521 20.000 1
XCF CONST_13 C18 C15 C12 O13 180.000 0.000 0
XCF CONST_14 C15 C12 C11 C10 0.000 0.000 0
XCF var_7 C12 C11 C27 C28 -30.000 20.000 1
XCF var_8 C15 C12 O13 C14 -150.000 20.000 1
XCF var_9 C12 O13 C14 C24 60.000 20.000 1
XCF var_10 O13 C14 C28 C27 30.000 20.000 1
XCF var_11 C14 C28 C27 C11 0.000 20.000 1
XCF var_12 O13 C14 C24 C26 105.039 20.000 3
XCF var_13 C14 C24 C25 C26 -107.479 20.000 3
XCF var_14 C14 C24 C26 C25 107.515 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
XCF chir_01 C14 C28 C24 O13 negativ
XCF chir_02 C24 C14 C25 C26 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
XCF plan-1 N4 0.020
XCF plan-1 C3 0.020
XCF plan-1 HN4 0.020
XCF plan-1 HN4A 0.020
XCF plan-2 C3 0.020
XCF plan-2 N4 0.020
XCF plan-2 N5 0.020
XCF plan-2 N2 0.020
XCF plan-2 C1 0.020
XCF plan-2 C8 0.020
XCF plan-2 C6 0.020
XCF plan-2 H1 0.020
XCF plan-2 C9 0.020
XCF plan-2 N7 0.020
XCF plan-2 HN4A 0.020
XCF plan-2 HN4 0.020
XCF plan-2 HN7 0.020
XCF plan-2 HN7A 0.020
XCF plan-3 N7 0.020
XCF plan-3 C6 0.020
XCF plan-3 HN7 0.020
XCF plan-3 HN7A 0.020
XCF plan-4 C10 0.020
XCF plan-4 C9 0.020
XCF plan-4 C11 0.020
XCF plan-4 C21 0.020
XCF plan-4 C12 0.020
XCF plan-4 C15 0.020
XCF plan-4 C18 0.020
XCF plan-4 C27 0.020
XCF plan-4 O13 0.020
XCF plan-4 O16 0.020
XCF plan-4 O19 0.020
XCF plan-4 H21 0.020
XCF plan-4 H27 0.020
XCF plan-5 C27 0.020
XCF plan-5 C11 0.020
XCF plan-5 C28 0.020
XCF plan-5 H27 0.020
XCF plan-5 H28 0.020
XCF plan-6 C28 0.020
XCF plan-6 C27 0.020
XCF plan-6 C14 0.020
XCF plan-6 H28 0.020
XCF plan-6 H27 0.020
# ------------------------------------------------------
|
