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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
PDY PDY 'N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-' non-polymer 53 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDY
#
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
PDY C27 C CH3 0.000 0.000 0.000 0.000
PDY H27 H H 0.000 0.405 0.587 0.785
PDY H27A H H 0.000 0.354 -0.996 0.090
PDY H27B H H 0.000 0.311 0.399 -0.932
PDY C24 C CH2 0.000 -1.528 0.013 0.083
PDY H24 H H 0.000 -1.941 -0.592 -0.727
PDY H24A H H 0.000 -1.888 1.040 -0.012
PDY O21 O O2 0.000 -1.942 -0.525 1.340
PDY C16 C CR6 0.000 -3.280 -0.585 1.575
PDY C20 C CR16 0.000 -3.751 -1.097 2.776
PDY H20 H H 0.000 -3.053 -1.449 3.525
PDY C17 C CR16 0.000 -5.109 -1.157 3.015
PDY H17 H H 0.000 -5.477 -1.557 3.952
PDY C19 C CR16 0.000 -4.174 -0.139 0.612
PDY H19 H H 0.000 -3.806 0.257 -0.326
PDY C18 C CR16 0.000 -5.533 -0.199 0.851
PDY H18 H H 0.000 -6.231 0.148 0.099
PDY C13 C CR6 0.000 -6.004 -0.706 2.054
PDY N9 N NH1 0.000 -7.381 -0.768 2.297
PDY HN9 H H 0.000 -7.729 -1.237 3.121
PDY C1 C CR6 0.000 -8.265 -0.188 1.409
PDY C3 C CR6 0.000 -9.237 -0.937 0.811
PDY C14 C CH3 0.000 -9.356 -2.409 1.112
PDY H14B H H 0.000 -8.429 -2.884 0.923
PDY H14A H H 0.000 -9.620 -2.541 2.129
PDY H14 H H 0.000 -10.103 -2.836 0.495
PDY N2 N NR56 0.000 -8.179 1.150 1.116
PDY N7 N NRD5 0.000 -7.314 2.159 1.554
PDY C11 C CR15 0.000 -7.645 3.285 0.967
PDY H11 H H 0.000 -7.152 4.239 1.111
PDY C8 C CR15 0.000 -8.730 3.055 0.130
PDY H8 H H 0.000 -9.228 3.792 -0.488
PDY C5 C CR56 0.000 -9.060 1.711 0.229
PDY N6 N NRD6 0.000 -10.011 0.967 -0.354
PDY C4 C CR6 0.000 -10.122 -0.323 -0.088
PDY N10 N NH1 0.000 -11.113 -1.072 -0.702
PDY HN10 H H 0.000 -11.151 -2.071 -0.561
PDY C15 C CH1 0.000 -12.105 -0.414 -1.557
PDY H15 H H 0.000 -11.632 0.421 -2.092
PDY C25 C CH2 0.000 -12.657 -1.422 -2.567
PDY H25A H H 0.000 -13.091 -2.272 -2.037
PDY H25 H H 0.000 -11.849 -1.773 -3.214
PDY C22 C CH2 0.000 -13.252 0.116 -0.693
PDY H22 H H 0.000 -12.863 0.846 0.020
PDY H22A H H 0.000 -13.711 -0.713 -0.150
PDY N12 N NH1 0.000 -14.256 0.757 -1.551
PDY HN12 H H 0.000 -14.515 1.732 -1.497
PDY C23 C CH2 0.000 -14.836 -0.204 -2.499
PDY H23 H H 0.000 -15.600 0.293 -3.099
PDY H23A H H 0.000 -15.288 -1.031 -1.947
PDY C26 C CH2 0.000 -13.735 -0.743 -3.417
PDY H26A H H 0.000 -13.292 0.081 -3.979
PDY H26 H H 0.000 -14.162 -1.469 -4.113
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
PDY C27 n/a C24 START
PDY H27 C27 . .
PDY H27A C27 . .
PDY H27B C27 . .
PDY C24 C27 O21 .
PDY H24 C24 . .
PDY H24A C24 . .
PDY O21 C24 C16 .
PDY C16 O21 C19 .
PDY C20 C16 C17 .
PDY H20 C20 . .
PDY C17 C20 H17 .
PDY H17 C17 . .
PDY C19 C16 C18 .
PDY H19 C19 . .
PDY C18 C19 C13 .
PDY H18 C18 . .
PDY C13 C18 N9 .
PDY N9 C13 C1 .
PDY HN9 N9 . .
PDY C1 N9 N2 .
PDY C3 C1 C14 .
PDY C14 C3 H14 .
PDY H14B C14 . .
PDY H14A C14 . .
PDY H14 C14 . .
PDY N2 C1 C5 .
PDY N7 N2 C11 .
PDY C11 N7 C8 .
PDY H11 C11 . .
PDY C8 C11 H8 .
PDY H8 C8 . .
PDY C5 N2 N6 .
PDY N6 C5 C4 .
PDY C4 N6 N10 .
PDY N10 C4 C15 .
PDY HN10 N10 . .
PDY C15 N10 C22 .
PDY H15 C15 . .
PDY C25 C15 H25 .
PDY H25A C25 . .
PDY H25 C25 . .
PDY C22 C15 N12 .
PDY H22 C22 . .
PDY H22A C22 . .
PDY N12 C22 C23 .
PDY HN12 N12 . .
PDY C23 N12 C26 .
PDY H23 C23 . .
PDY H23A C23 . .
PDY C26 C23 H26 .
PDY H26A C26 . .
PDY H26 C26 . END
PDY C25 C26 . ADD
PDY C4 C3 . ADD
PDY C5 C8 . ADD
PDY C13 C17 . 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
PDY C25 C26 single 1.524 0.020
PDY C25 C15 single 1.524 0.020
PDY C26 C23 single 1.524 0.020
PDY C23 N12 single 1.450 0.020
PDY N12 C22 single 1.450 0.020
PDY C22 C15 single 1.524 0.020
PDY C15 N10 single 1.450 0.020
PDY N10 C4 single 1.350 0.020
PDY C4 C3 single 1.487 0.020
PDY C4 N6 double 1.350 0.020
PDY C14 C3 single 1.506 0.020
PDY C3 C1 double 1.487 0.020
PDY N6 C5 single 1.355 0.020
PDY C5 C8 double 1.440 0.020
PDY C5 N2 single 1.337 0.020
PDY C8 C11 single 1.380 0.020
PDY C11 N7 double 1.350 0.020
PDY N7 N2 single 1.402 0.020
PDY N2 C1 single 1.337 0.020
PDY C1 N9 single 1.350 0.020
PDY N9 C13 single 1.350 0.020
PDY C13 C17 double 1.390 0.020
PDY C13 C18 single 1.390 0.020
PDY C17 C20 single 1.390 0.020
PDY C20 C16 double 1.390 0.020
PDY C18 C19 double 1.390 0.020
PDY C19 C16 single 1.390 0.020
PDY C16 O21 single 1.370 0.020
PDY O21 C24 single 1.426 0.020
PDY C24 C27 single 1.513 0.020
PDY H25 C25 single 1.092 0.020
PDY H25A C25 single 1.092 0.020
PDY H26 C26 single 1.092 0.020
PDY H26A C26 single 1.092 0.020
PDY H23 C23 single 1.092 0.020
PDY H23A C23 single 1.092 0.020
PDY HN12 N12 single 1.010 0.020
PDY H22 C22 single 1.092 0.020
PDY H22A C22 single 1.092 0.020
PDY H15 C15 single 1.099 0.020
PDY HN10 N10 single 1.010 0.020
PDY H14 C14 single 1.059 0.020
PDY H14A C14 single 1.059 0.020
PDY H14B C14 single 1.059 0.020
PDY H8 C8 single 1.083 0.020
PDY H11 C11 single 1.083 0.020
PDY HN9 N9 single 1.010 0.020
PDY H17 C17 single 1.083 0.020
PDY H20 C20 single 1.083 0.020
PDY H18 C18 single 1.083 0.020
PDY H19 C19 single 1.083 0.020
PDY H24 C24 single 1.092 0.020
PDY H24A C24 single 1.092 0.020
PDY H27 C27 single 1.059 0.020
PDY H27A C27 single 1.059 0.020
PDY H27B C27 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
PDY H27 C27 H27A 109.470 3.000
PDY H27 C27 H27B 109.470 3.000
PDY H27A C27 H27B 109.470 3.000
PDY H27 C27 C24 109.470 3.000
PDY H27A C27 C24 109.470 3.000
PDY H27B C27 C24 109.470 3.000
PDY C27 C24 H24 109.470 3.000
PDY C27 C24 H24A 109.470 3.000
PDY C27 C24 O21 109.470 3.000
PDY H24 C24 H24A 107.900 3.000
PDY H24 C24 O21 109.470 3.000
PDY H24A C24 O21 109.470 3.000
PDY C24 O21 C16 120.000 3.000
PDY O21 C16 C20 120.000 3.000
PDY O21 C16 C19 120.000 3.000
PDY C20 C16 C19 120.000 3.000
PDY C16 C20 H20 120.000 3.000
PDY C16 C20 C17 120.000 3.000
PDY H20 C20 C17 120.000 3.000
PDY C20 C17 H17 120.000 3.000
PDY C20 C17 C13 120.000 3.000
PDY H17 C17 C13 120.000 3.000
PDY C16 C19 H19 120.000 3.000
PDY C16 C19 C18 120.000 3.000
PDY H19 C19 C18 120.000 3.000
PDY C19 C18 H18 120.000 3.000
PDY C19 C18 C13 120.000 3.000
PDY H18 C18 C13 120.000 3.000
PDY C18 C13 N9 120.000 3.000
PDY C18 C13 C17 120.000 3.000
PDY N9 C13 C17 120.000 3.000
PDY C13 N9 HN9 120.000 3.000
PDY C13 N9 C1 120.000 3.000
PDY HN9 N9 C1 120.000 3.000
PDY N9 C1 C3 120.000 3.000
PDY N9 C1 N2 120.000 3.000
PDY C3 C1 N2 120.000 3.000
PDY C1 C3 C14 120.000 3.000
PDY C1 C3 C4 120.000 3.000
PDY C14 C3 C4 120.000 3.000
PDY C3 C14 H14B 109.470 3.000
PDY C3 C14 H14A 109.470 3.000
PDY C3 C14 H14 109.470 3.000
PDY H14B C14 H14A 109.470 3.000
PDY H14B C14 H14 109.470 3.000
PDY H14A C14 H14 109.470 3.000
PDY C1 N2 N7 120.000 3.000
PDY C1 N2 C5 120.000 3.000
PDY N7 N2 C5 120.000 3.000
PDY N2 N7 C11 108.000 3.000
PDY N7 C11 H11 126.000 3.000
PDY N7 C11 C8 108.000 3.000
PDY H11 C11 C8 126.000 3.000
PDY C11 C8 H8 126.000 3.000
PDY C11 C8 C5 108.000 3.000
PDY H8 C8 C5 108.000 3.000
PDY N2 C5 N6 120.000 3.000
PDY N2 C5 C8 108.000 3.000
PDY N6 C5 C8 120.000 3.000
PDY C5 N6 C4 120.000 3.000
PDY N6 C4 N10 120.000 3.000
PDY N6 C4 C3 120.000 3.000
PDY N10 C4 C3 120.000 3.000
PDY C4 N10 HN10 120.000 3.000
PDY C4 N10 C15 120.000 3.000
PDY HN10 N10 C15 118.500 3.000
PDY N10 C15 H15 108.550 3.000
PDY N10 C15 C25 110.000 3.000
PDY N10 C15 C22 110.000 3.000
PDY H15 C15 C25 108.340 3.000
PDY H15 C15 C22 108.340 3.000
PDY C25 C15 C22 109.470 3.000
PDY C15 C25 H25A 109.470 3.000
PDY C15 C25 H25 109.470 3.000
PDY C15 C25 C26 111.000 3.000
PDY H25A C25 H25 107.900 3.000
PDY H25A C25 C26 109.470 3.000
PDY H25 C25 C26 109.470 3.000
PDY C15 C22 H22 109.470 3.000
PDY C15 C22 H22A 109.470 3.000
PDY C15 C22 N12 110.000 3.000
PDY H22 C22 H22A 107.900 3.000
PDY H22 C22 N12 109.470 3.000
PDY H22A C22 N12 109.470 3.000
PDY C22 N12 HN12 118.500 3.000
PDY C22 N12 C23 120.000 3.000
PDY HN12 N12 C23 118.500 3.000
PDY N12 C23 H23 109.470 3.000
PDY N12 C23 H23A 109.470 3.000
PDY N12 C23 C26 112.000 3.000
PDY H23 C23 H23A 107.900 3.000
PDY H23 C23 C26 109.470 3.000
PDY H23A C23 C26 109.470 3.000
PDY C23 C26 H26A 109.470 3.000
PDY C23 C26 H26 109.470 3.000
PDY C23 C26 C25 111.000 3.000
PDY H26A C26 H26 107.900 3.000
PDY H26A C26 C25 109.470 3.000
PDY H26 C26 C25 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
PDY var_1 H27B C27 C24 O21 -179.985 20.000 3
PDY var_2 C27 C24 O21 C16 179.992 20.000 1
PDY var_3 C24 O21 C16 C19 0.219 20.000 1
PDY CONST_1 O21 C16 C20 C17 180.000 0.000 0
PDY CONST_2 C16 C20 C17 C13 0.000 0.000 0
PDY CONST_3 O21 C16 C19 C18 180.000 0.000 0
PDY CONST_4 C16 C19 C18 C13 0.000 0.000 0
PDY CONST_5 C19 C18 C13 N9 180.000 0.000 0
PDY CONST_6 C18 C13 C17 C20 0.000 0.000 0
PDY var_4 C18 C13 N9 C1 -7.396 20.000 1
PDY var_5 C13 N9 C1 N2 -58.041 20.000 1
PDY CONST_7 N9 C1 C3 C14 0.000 0.000 0
PDY var_6 C1 C3 C14 H14 -174.927 20.000 1
PDY CONST_8 N9 C1 N2 C5 180.000 0.000 0
PDY CONST_9 C1 N2 N7 C11 180.000 0.000 0
PDY CONST_10 N2 N7 C11 C8 0.000 0.000 0
PDY CONST_11 N7 C11 C8 C5 0.000 0.000 0
PDY CONST_12 C1 N2 C5 N6 0.000 0.000 0
PDY CONST_13 N2 C5 C8 C11 0.000 0.000 0
PDY CONST_14 N2 C5 N6 C4 0.000 0.000 0
PDY CONST_15 C5 N6 C4 N10 180.000 0.000 0
PDY CONST_16 N6 C4 C3 C1 0.000 0.000 0
PDY var_7 N6 C4 N10 C15 -5.160 20.000 1
PDY var_8 C4 N10 C15 C22 -85.193 20.000 3
PDY var_9 N10 C15 C25 C26 180.000 20.000 3
PDY var_10 C15 C25 C26 C23 -60.000 20.000 3
PDY var_11 N10 C15 C22 N12 180.000 20.000 3
PDY var_12 C15 C22 N12 C23 60.000 20.000 3
PDY var_13 C22 N12 C23 C26 -60.000 20.000 3
PDY var_14 N12 C23 C26 C25 60.000 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
PDY chir_01 C15 C25 C22 N10 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
PDY plan-1 N12 0.020
PDY plan-1 C23 0.020
PDY plan-1 C22 0.020
PDY plan-1 HN12 0.020
PDY plan-2 N10 0.020
PDY plan-2 C15 0.020
PDY plan-2 C4 0.020
PDY plan-2 HN10 0.020
PDY plan-3 C4 0.020
PDY plan-3 N10 0.020
PDY plan-3 C3 0.020
PDY plan-3 N6 0.020
PDY plan-3 C1 0.020
PDY plan-3 C14 0.020
PDY plan-3 C5 0.020
PDY plan-3 C8 0.020
PDY plan-3 N2 0.020
PDY plan-3 C11 0.020
PDY plan-3 N7 0.020
PDY plan-3 H8 0.020
PDY plan-3 H11 0.020
PDY plan-3 N9 0.020
PDY plan-3 HN10 0.020
PDY plan-3 HN9 0.020
PDY plan-4 N9 0.020
PDY plan-4 C1 0.020
PDY plan-4 C13 0.020
PDY plan-4 HN9 0.020
PDY plan-5 C13 0.020
PDY plan-5 N9 0.020
PDY plan-5 C17 0.020
PDY plan-5 C18 0.020
PDY plan-5 C20 0.020
PDY plan-5 C19 0.020
PDY plan-5 C16 0.020
PDY plan-5 H17 0.020
PDY plan-5 H20 0.020
PDY plan-5 H18 0.020
PDY plan-5 H19 0.020
PDY plan-5 O21 0.020
PDY plan-5 HN9 0.020
# ------------------------------------------------------
|
