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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
PTI PTI '2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHO' non-polymer 64 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTI
#
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
PTI O53 O OH1 0.000 0.000 0.000 0.000
PTI H53 H H 0.000 0.549 -0.671 -0.427
PTI C50 C CR6 0.000 -1.277 -0.105 -0.453
PTI C51 C CR16 0.000 -1.681 0.612 -1.568
PTI H51 H H 0.000 -0.980 1.263 -2.075
PTI C44 C CR6 0.000 -2.979 0.499 -2.035
PTI C41 C CH2 0.000 -3.387 1.289 -3.253
PTI H411 H H 0.000 -2.612 1.206 -4.018
PTI H412 H H 0.000 -3.517 2.338 -2.981
PTI C38 C CH2 0.000 -4.704 0.736 -3.799
PTI H381 H H 0.000 -4.546 -0.266 -4.203
PTI H382 H H 0.000 -5.082 1.390 -4.588
PTI N37 N NT 0.000 -5.681 0.675 -2.702
PTI C55 C CR6 0.000 -6.912 0.352 -3.279
PTI C64 C CR16 0.000 -7.038 -0.790 -4.058
PTI H64 H H 0.000 -6.180 -1.431 -4.223
PTI C62 C CR16 0.000 -8.257 -1.109 -4.623
PTI H62 H H 0.000 -8.358 -2.004 -5.224
PTI C60 C CR16 0.000 -9.351 -0.286 -4.421
PTI H60 H H 0.000 -10.305 -0.536 -4.868
PTI C58 C CR16 0.000 -9.227 0.855 -3.650
PTI H58 H H 0.000 -10.085 1.497 -3.494
PTI C56 C CR16 0.000 -8.012 1.176 -3.078
PTI H56 H H 0.000 -7.917 2.070 -2.474
PTI C48 C CR16 0.000 -2.183 -0.928 0.199
PTI H48 H H 0.000 -1.874 -1.488 1.073
PTI C46 C CR16 0.000 -3.477 -1.032 -0.265
PTI H46 H H 0.000 -4.183 -1.675 0.246
PTI C45 C CR6 0.000 -3.879 -0.319 -1.385
PTI C35 C CH1 0.000 -5.299 -0.463 -1.863
PTI H35 H H 0.000 -5.393 -1.390 -2.446
PTI C30 C CR6 0.000 -6.219 -0.531 -0.671
PTI C28 C CR16 0.000 -6.526 -1.754 -0.106
PTI H28 H H 0.000 -6.105 -2.662 -0.519
PTI C26 C CR16 0.000 -7.370 -1.819 0.985
PTI H26 H H 0.000 -7.611 -2.778 1.427
PTI C31 C CR16 0.000 -6.750 0.630 -0.142
PTI H31 H H 0.000 -6.501 1.588 -0.582
PTI C33 C CR16 0.000 -7.597 0.570 0.945
PTI H33 H H 0.000 -8.019 1.480 1.354
PTI C25 C CR6 0.000 -7.908 -0.655 1.514
PTI O24 O O2 0.000 -8.737 -0.717 2.589
PTI C21 C CH2 0.000 -9.120 0.626 2.893
PTI H211 H H 0.000 -9.631 1.062 2.032
PTI H212 H H 0.000 -8.229 1.215 3.122
PTI C18 C CH2 0.000 -10.060 0.627 4.100
PTI H181 H H 0.000 -10.950 0.040 3.869
PTI H182 H H 0.000 -10.352 1.654 4.332
PTI N1 N NT 0.000 -9.371 0.040 5.258
PTI C3 C CH2 0.000 -10.322 0.073 6.374
PTI H3C2 H H 0.000 -11.207 -0.511 6.111
PTI H3C1 H H 0.000 -10.614 1.107 6.569
PTI C15 C CH2 0.000 -8.270 0.946 5.597
PTI H151 H H 0.000 -8.674 1.932 5.834
PTI H152 H H 0.000 -7.594 1.027 4.743
PTI C12 C CH2 0.000 -7.506 0.402 6.805
PTI H121 H H 0.000 -6.671 1.066 7.039
PTI H122 H H 0.000 -7.123 -0.595 6.577
PTI C9 C CH2 0.000 -8.452 0.325 8.007
PTI H9C1 H H 0.000 -8.776 1.330 8.286
PTI H9C2 H H 0.000 -7.937 -0.138 8.851
PTI C6 C CH2 0.000 -9.672 -0.519 7.626
PTI H6C2 H H 0.000 -10.391 -0.515 8.447
PTI H6C1 H H 0.000 -9.358 -1.545 7.423
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
PTI O53 n/a C50 START
PTI H53 O53 . .
PTI C50 O53 C48 .
PTI C51 C50 C44 .
PTI H51 C51 . .
PTI C44 C51 C41 .
PTI C41 C44 C38 .
PTI H411 C41 . .
PTI H412 C41 . .
PTI C38 C41 N37 .
PTI H381 C38 . .
PTI H382 C38 . .
PTI N37 C38 C55 .
PTI C55 N37 C64 .
PTI C64 C55 C62 .
PTI H64 C64 . .
PTI C62 C64 C60 .
PTI H62 C62 . .
PTI C60 C62 C58 .
PTI H60 C60 . .
PTI C58 C60 C56 .
PTI H58 C58 . .
PTI C56 C58 H56 .
PTI H56 C56 . .
PTI C48 C50 C46 .
PTI H48 C48 . .
PTI C46 C48 C45 .
PTI H46 C46 . .
PTI C45 C46 C35 .
PTI C35 C45 C30 .
PTI H35 C35 . .
PTI C30 C35 C31 .
PTI C28 C30 C26 .
PTI H28 C28 . .
PTI C26 C28 H26 .
PTI H26 C26 . .
PTI C31 C30 C33 .
PTI H31 C31 . .
PTI C33 C31 C25 .
PTI H33 C33 . .
PTI C25 C33 O24 .
PTI O24 C25 C21 .
PTI C21 O24 C18 .
PTI H211 C21 . .
PTI H212 C21 . .
PTI C18 C21 N1 .
PTI H181 C18 . .
PTI H182 C18 . .
PTI N1 C18 C15 .
PTI C3 N1 H3C1 .
PTI H3C2 C3 . .
PTI H3C1 C3 . .
PTI C15 N1 C12 .
PTI H151 C15 . .
PTI H152 C15 . .
PTI C12 C15 C9 .
PTI H121 C12 . .
PTI H122 C12 . .
PTI C9 C12 C6 .
PTI H9C1 C9 . .
PTI H9C2 C9 . .
PTI C6 C9 H6C1 .
PTI H6C2 C6 . .
PTI H6C1 C6 . END
PTI C3 C6 . ADD
PTI C25 C26 . ADD
PTI C35 N37 . ADD
PTI C44 C45 . ADD
PTI C55 C56 . 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
PTI C3 C6 single 1.524 0.020
PTI C3 N1 single 1.469 0.020
PTI H3C1 C3 single 1.092 0.020
PTI H3C2 C3 single 1.092 0.020
PTI C6 C9 single 1.524 0.020
PTI H6C1 C6 single 1.092 0.020
PTI H6C2 C6 single 1.092 0.020
PTI C9 C12 single 1.524 0.020
PTI H9C1 C9 single 1.092 0.020
PTI H9C2 C9 single 1.092 0.020
PTI C15 N1 single 1.469 0.020
PTI N1 C18 single 1.469 0.020
PTI C12 C15 single 1.524 0.020
PTI H121 C12 single 1.092 0.020
PTI H122 C12 single 1.092 0.020
PTI H151 C15 single 1.092 0.020
PTI H152 C15 single 1.092 0.020
PTI C18 C21 single 1.524 0.020
PTI H181 C18 single 1.092 0.020
PTI H182 C18 single 1.092 0.020
PTI C21 O24 single 1.426 0.020
PTI H211 C21 single 1.092 0.020
PTI H212 C21 single 1.092 0.020
PTI O24 C25 single 1.370 0.020
PTI C25 C26 double 1.390 0.020
PTI C25 C33 single 1.390 0.020
PTI C26 C28 single 1.390 0.020
PTI H26 C26 single 1.083 0.020
PTI C28 C30 double 1.390 0.020
PTI H28 C28 single 1.083 0.020
PTI C31 C30 single 1.390 0.020
PTI C30 C35 single 1.480 0.020
PTI C33 C31 double 1.390 0.020
PTI H31 C31 single 1.083 0.020
PTI H33 C33 single 1.083 0.020
PTI C35 N37 single 1.469 0.020
PTI C35 C45 single 1.480 0.020
PTI H35 C35 single 1.099 0.020
PTI N37 C38 single 1.469 0.020
PTI C55 N37 single 1.405 0.020
PTI C38 C41 single 1.524 0.020
PTI H381 C38 single 1.092 0.020
PTI H382 C38 single 1.092 0.020
PTI C41 C44 single 1.511 0.020
PTI H411 C41 single 1.092 0.020
PTI H412 C41 single 1.092 0.020
PTI C44 C45 double 1.487 0.020
PTI C44 C51 single 1.390 0.020
PTI C45 C46 single 1.390 0.020
PTI C46 C48 double 1.390 0.020
PTI H46 C46 single 1.083 0.020
PTI C48 C50 single 1.390 0.020
PTI H48 C48 single 1.083 0.020
PTI C51 C50 double 1.390 0.020
PTI C50 O53 single 1.362 0.020
PTI H51 C51 single 1.083 0.020
PTI H53 O53 single 0.967 0.020
PTI C55 C56 double 1.390 0.020
PTI C64 C55 single 1.390 0.020
PTI C56 C58 single 1.390 0.020
PTI H56 C56 single 1.083 0.020
PTI C58 C60 double 1.390 0.020
PTI H58 C58 single 1.083 0.020
PTI C60 C62 single 1.390 0.020
PTI H60 C60 single 1.083 0.020
PTI C62 C64 double 1.390 0.020
PTI H62 C62 single 1.083 0.020
PTI H64 C64 single 1.083 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
PTI H53 O53 C50 109.470 3.000
PTI O53 C50 C51 120.000 3.000
PTI O53 C50 C48 120.000 3.000
PTI C51 C50 C48 120.000 3.000
PTI C50 C51 H51 120.000 3.000
PTI C50 C51 C44 120.000 3.000
PTI H51 C51 C44 120.000 3.000
PTI C51 C44 C41 120.000 3.000
PTI C51 C44 C45 120.000 3.000
PTI C41 C44 C45 120.000 3.000
PTI C44 C41 H411 109.470 3.000
PTI C44 C41 H412 109.470 3.000
PTI C44 C41 C38 109.470 3.000
PTI H411 C41 H412 107.900 3.000
PTI H411 C41 C38 109.470 3.000
PTI H412 C41 C38 109.470 3.000
PTI C41 C38 H381 109.470 3.000
PTI C41 C38 H382 109.470 3.000
PTI C41 C38 N37 109.470 3.000
PTI H381 C38 H382 107.900 3.000
PTI H381 C38 N37 109.470 3.000
PTI H382 C38 N37 109.470 3.000
PTI C38 N37 C55 109.500 3.000
PTI C38 N37 C35 109.470 3.000
PTI C55 N37 C35 109.500 3.000
PTI N37 C55 C64 120.000 3.000
PTI N37 C55 C56 120.000 3.000
PTI C64 C55 C56 120.000 3.000
PTI C55 C64 H64 120.000 3.000
PTI C55 C64 C62 120.000 3.000
PTI H64 C64 C62 120.000 3.000
PTI C64 C62 H62 120.000 3.000
PTI C64 C62 C60 120.000 3.000
PTI H62 C62 C60 120.000 3.000
PTI C62 C60 H60 120.000 3.000
PTI C62 C60 C58 120.000 3.000
PTI H60 C60 C58 120.000 3.000
PTI C60 C58 H58 120.000 3.000
PTI C60 C58 C56 120.000 3.000
PTI H58 C58 C56 120.000 3.000
PTI C58 C56 H56 120.000 3.000
PTI C58 C56 C55 120.000 3.000
PTI H56 C56 C55 120.000 3.000
PTI C50 C48 H48 120.000 3.000
PTI C50 C48 C46 120.000 3.000
PTI H48 C48 C46 120.000 3.000
PTI C48 C46 H46 120.000 3.000
PTI C48 C46 C45 120.000 3.000
PTI H46 C46 C45 120.000 3.000
PTI C46 C45 C35 120.000 3.000
PTI C46 C45 C44 120.000 3.000
PTI C35 C45 C44 120.000 3.000
PTI C45 C35 H35 109.470 3.000
PTI C45 C35 C30 109.500 3.000
PTI C45 C35 N37 109.500 3.000
PTI H35 C35 C30 109.470 3.000
PTI H35 C35 N37 109.500 3.000
PTI C30 C35 N37 109.500 3.000
PTI C35 C30 C28 120.000 3.000
PTI C35 C30 C31 120.000 3.000
PTI C28 C30 C31 120.000 3.000
PTI C30 C28 H28 120.000 3.000
PTI C30 C28 C26 120.000 3.000
PTI H28 C28 C26 120.000 3.000
PTI C28 C26 H26 120.000 3.000
PTI C28 C26 C25 120.000 3.000
PTI H26 C26 C25 120.000 3.000
PTI C30 C31 H31 120.000 3.000
PTI C30 C31 C33 120.000 3.000
PTI H31 C31 C33 120.000 3.000
PTI C31 C33 H33 120.000 3.000
PTI C31 C33 C25 120.000 3.000
PTI H33 C33 C25 120.000 3.000
PTI C33 C25 O24 120.000 3.000
PTI C33 C25 C26 120.000 3.000
PTI O24 C25 C26 120.000 3.000
PTI C25 O24 C21 120.000 3.000
PTI O24 C21 H211 109.470 3.000
PTI O24 C21 H212 109.470 3.000
PTI O24 C21 C18 109.470 3.000
PTI H211 C21 H212 107.900 3.000
PTI H211 C21 C18 109.470 3.000
PTI H212 C21 C18 109.470 3.000
PTI C21 C18 H181 109.470 3.000
PTI C21 C18 H182 109.470 3.000
PTI C21 C18 N1 109.470 3.000
PTI H181 C18 H182 107.900 3.000
PTI H181 C18 N1 109.470 3.000
PTI H182 C18 N1 109.470 3.000
PTI C18 N1 C3 109.470 3.000
PTI C18 N1 C15 109.470 3.000
PTI C3 N1 C15 109.470 3.000
PTI N1 C3 H3C2 109.470 3.000
PTI N1 C3 H3C1 109.470 3.000
PTI N1 C3 C6 109.470 3.000
PTI H3C2 C3 H3C1 107.900 3.000
PTI H3C2 C3 C6 109.470 3.000
PTI H3C1 C3 C6 109.470 3.000
PTI N1 C15 H151 109.470 3.000
PTI N1 C15 H152 109.470 3.000
PTI N1 C15 C12 109.470 3.000
PTI H151 C15 H152 107.900 3.000
PTI H151 C15 C12 109.470 3.000
PTI H152 C15 C12 109.470 3.000
PTI C15 C12 H121 109.470 3.000
PTI C15 C12 H122 109.470 3.000
PTI C15 C12 C9 111.000 3.000
PTI H121 C12 H122 107.900 3.000
PTI H121 C12 C9 109.470 3.000
PTI H122 C12 C9 109.470 3.000
PTI C12 C9 H9C1 109.470 3.000
PTI C12 C9 H9C2 109.470 3.000
PTI C12 C9 C6 111.000 3.000
PTI H9C1 C9 H9C2 107.900 3.000
PTI H9C1 C9 C6 109.470 3.000
PTI H9C2 C9 C6 109.470 3.000
PTI C9 C6 H6C2 109.470 3.000
PTI C9 C6 H6C1 109.470 3.000
PTI C9 C6 C3 111.000 3.000
PTI H6C2 C6 H6C1 107.900 3.000
PTI H6C2 C6 C3 109.470 3.000
PTI H6C1 C6 C3 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
PTI var_1 H53 O53 C50 C48 89.968 20.000 1
PTI CONST_1 O53 C50 C51 C44 180.000 0.000 0
PTI CONST_2 C50 C51 C44 C41 180.000 0.000 0
PTI CONST_3 C51 C44 C45 C46 0.000 0.000 0
PTI var_2 C51 C44 C41 C38 150.000 20.000 2
PTI var_3 C44 C41 C38 N37 60.000 20.000 3
PTI var_4 C41 C38 N37 C55 180.000 20.000 1
PTI var_5 C38 N37 C55 C64 55.563 20.000 1
PTI CONST_4 N37 C55 C56 C58 180.000 0.000 0
PTI CONST_5 N37 C55 C64 C62 180.000 0.000 0
PTI CONST_6 C55 C64 C62 C60 0.000 0.000 0
PTI CONST_7 C64 C62 C60 C58 0.000 0.000 0
PTI CONST_8 C62 C60 C58 C56 0.000 0.000 0
PTI CONST_9 C60 C58 C56 C55 0.000 0.000 0
PTI CONST_10 O53 C50 C48 C46 180.000 0.000 0
PTI CONST_11 C50 C48 C46 C45 0.000 0.000 0
PTI CONST_12 C48 C46 C45 C35 180.000 0.000 0
PTI var_6 C46 C45 C35 C30 30.000 20.000 1
PTI var_7 C45 C35 N37 C38 60.000 20.000 1
PTI var_8 C45 C35 C30 C31 89.751 20.000 1
PTI CONST_13 C35 C30 C28 C26 180.000 0.000 0
PTI CONST_14 C30 C28 C26 C25 0.000 0.000 0
PTI CONST_15 C35 C30 C31 C33 180.000 0.000 0
PTI CONST_16 C30 C31 C33 C25 0.000 0.000 0
PTI CONST_17 C31 C33 C25 O24 180.000 0.000 0
PTI CONST_18 C33 C25 C26 C28 0.000 0.000 0
PTI var_9 C33 C25 O24 C21 0.053 20.000 1
PTI var_10 C25 O24 C21 C18 -179.994 20.000 1
PTI var_11 O24 C21 C18 N1 59.970 20.000 3
PTI var_12 C21 C18 N1 C15 65.535 20.000 1
PTI var_13 C18 N1 C3 C6 180.000 20.000 1
PTI var_14 N1 C3 C6 C9 60.000 20.000 3
PTI var_15 C18 N1 C15 C12 180.000 20.000 1
PTI var_16 N1 C15 C12 C9 -60.000 20.000 3
PTI var_17 C15 C12 C9 C6 60.000 20.000 3
PTI var_18 C12 C9 C6 C3 -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
PTI chir_01 N1 C3 C15 C18 positiv
PTI chir_02 C35 C30 N37 C45 negativ
PTI chir_03 N37 C35 C38 C55 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
PTI plan-1 C25 0.020
PTI plan-1 O24 0.020
PTI plan-1 C26 0.020
PTI plan-1 C33 0.020
PTI plan-1 C28 0.020
PTI plan-1 C30 0.020
PTI plan-1 C31 0.020
PTI plan-1 H26 0.020
PTI plan-1 H28 0.020
PTI plan-1 C35 0.020
PTI plan-1 H31 0.020
PTI plan-1 H33 0.020
PTI plan-2 C44 0.020
PTI plan-2 C41 0.020
PTI plan-2 C45 0.020
PTI plan-2 C51 0.020
PTI plan-2 C46 0.020
PTI plan-2 C48 0.020
PTI plan-2 C50 0.020
PTI plan-2 C35 0.020
PTI plan-2 H46 0.020
PTI plan-2 H48 0.020
PTI plan-2 O53 0.020
PTI plan-2 H51 0.020
PTI plan-3 C55 0.020
PTI plan-3 N37 0.020
PTI plan-3 C56 0.020
PTI plan-3 C64 0.020
PTI plan-3 C58 0.020
PTI plan-3 C60 0.020
PTI plan-3 C62 0.020
PTI plan-3 H56 0.020
PTI plan-3 H58 0.020
PTI plan-3 H60 0.020
PTI plan-3 H62 0.020
PTI plan-3 H64 0.020
# ------------------------------------------------------
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