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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
JTP JTP 'N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[' non-polymer 62 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JTP
#
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
JTP O32 O OC -0.500 0.000 0.000 0.000
JTP C30 C C 0.000 0.422 1.170 0.131
JTP O31 O OC -0.500 1.620 1.431 0.384
JTP C2 C CT 0.000 -0.661 2.231 -0.047
JTP C1 C CH3 0.000 -0.770 3.044 1.245
JTP H13 H H 0.000 -1.530 3.776 1.140
JTP H12 H H 0.000 -1.012 2.400 2.050
JTP H11 H H 0.000 0.154 3.523 1.442
JTP C33 C CH3 0.000 -0.276 3.136 -1.219
JTP H333 H H 0.000 -0.181 2.554 -2.099
JTP H332 H H 0.000 -1.027 3.869 -1.362
JTP H331 H H 0.000 0.646 3.613 -1.011
JTP N3 N NH1 0.000 -1.931 1.599 -0.325
JTP HN3 H H 0.000 -1.963 0.591 -0.370
JTP C4 C C 0.000 -3.119 2.309 -0.536
JTP O29 O O 0.000 -3.170 3.551 -0.501
JTP C5 C CR6 0.000 -4.321 1.527 -0.781
JTP C28 C CR16 0.000 -4.210 0.255 -1.348
JTP H28 H H 0.000 -3.242 -0.155 -1.611
JTP C9 C CR56 0.000 -5.387 -0.478 -1.568
JTP N10 N NR5 0.000 -5.599 -1.726 -2.106
JTP C20 C CH2 0.000 -4.605 -2.608 -2.693
JTP H201 H H 0.000 -3.650 -2.079 -2.693
JTP H202 H H 0.000 -4.907 -2.811 -3.723
JTP C19 C CH2 0.000 -4.459 -3.925 -1.934
JTP H191 H H 0.000 -3.793 -3.704 -1.097
JTP H192 H H 0.000 -3.959 -4.604 -2.627
JTP O18 O O2 0.000 -5.659 -4.537 -1.443
JTP C13 C CR6 0.000 -6.731 -4.525 -2.296
JTP C14 C CR16 0.000 -7.200 -5.759 -2.750
JTP H14 H H 0.000 -6.665 -6.668 -2.502
JTP C15 C CR16 0.000 -8.358 -5.818 -3.522
JTP H15 H H 0.000 -8.715 -6.771 -3.890
JTP C16 C CR16 0.000 -9.058 -4.648 -3.820
JTP H16 H H 0.000 -9.959 -4.697 -4.420
JTP C17 C CR16 0.000 -8.602 -3.416 -3.348
JTP H17 H H 0.000 -9.155 -2.513 -3.578
JTP C12 C CR6 0.000 -7.433 -3.340 -2.580
JTP C11 C CR5 0.000 -6.942 -2.047 -2.096
JTP C21 C CR5 0.000 -7.610 -0.951 -1.585
JTP C8 C CR56 0.000 -6.645 0.035 -1.237
JTP C7 C CR16 0.000 -6.733 1.322 -0.668
JTP H7 H H 0.000 -7.698 1.738 -0.405
JTP C6 C CR16 0.000 -5.565 2.056 -0.445
JTP H6 H H 0.000 -5.627 3.045 -0.007
JTP C22 C CH1 0.000 -9.082 -0.736 -1.309
JTP H22 H H 0.000 -9.609 -1.632 -1.666
JTP C27 C CH2 0.000 -9.655 0.462 -2.087
JTP H271 H H 0.000 -9.498 0.286 -3.154
JTP H272 H H 0.000 -9.113 1.360 -1.784
JTP C26 C CH2 0.000 -11.146 0.649 -1.815
JTP H261 H H 0.000 -11.680 -0.212 -2.222
JTP H262 H H 0.000 -11.477 1.556 -2.325
JTP C25 C CH2 0.000 -11.436 0.768 -0.322
JTP H251 H H 0.000 -12.519 0.817 -0.185
JTP H252 H H 0.000 -10.983 1.692 0.044
JTP C24 C CH2 0.000 -10.876 -0.418 0.458
JTP H241 H H 0.000 -11.418 -1.316 0.153
JTP H242 H H 0.000 -11.040 -0.238 1.522
JTP C23 C CH2 0.000 -9.383 -0.609 0.196
JTP H232 H H 0.000 -9.057 -1.515 0.711
JTP H231 H H 0.000 -8.849 0.252 0.604
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
JTP O32 n/a C30 START
JTP C30 O32 C2 .
JTP O31 C30 . .
JTP C2 C30 N3 .
JTP C1 C2 H11 .
JTP H13 C1 . .
JTP H12 C1 . .
JTP H11 C1 . .
JTP C33 C2 H331 .
JTP H333 C33 . .
JTP H332 C33 . .
JTP H331 C33 . .
JTP N3 C2 C4 .
JTP HN3 N3 . .
JTP C4 N3 C5 .
JTP O29 C4 . .
JTP C5 C4 C28 .
JTP C28 C5 C9 .
JTP H28 C28 . .
JTP C9 C28 N10 .
JTP N10 C9 C20 .
JTP C20 N10 C19 .
JTP H201 C20 . .
JTP H202 C20 . .
JTP C19 C20 O18 .
JTP H191 C19 . .
JTP H192 C19 . .
JTP O18 C19 C13 .
JTP C13 O18 C14 .
JTP C14 C13 C15 .
JTP H14 C14 . .
JTP C15 C14 C16 .
JTP H15 C15 . .
JTP C16 C15 C17 .
JTP H16 C16 . .
JTP C17 C16 C12 .
JTP H17 C17 . .
JTP C12 C17 C11 .
JTP C11 C12 C21 .
JTP C21 C11 C22 .
JTP C8 C21 C7 .
JTP C7 C8 C6 .
JTP H7 C7 . .
JTP C6 C7 H6 .
JTP H6 C6 . .
JTP C22 C21 C27 .
JTP H22 C22 . .
JTP C27 C22 C26 .
JTP H271 C27 . .
JTP H272 C27 . .
JTP C26 C27 C25 .
JTP H261 C26 . .
JTP H262 C26 . .
JTP C25 C26 C24 .
JTP H251 C25 . .
JTP H252 C25 . .
JTP C24 C25 C23 .
JTP H241 C24 . .
JTP H242 C24 . .
JTP C23 C24 H231 .
JTP H232 C23 . .
JTP H231 C23 . END
JTP C5 C6 . ADD
JTP C8 C9 . ADD
JTP N10 C11 . ADD
JTP C12 C13 . ADD
JTP C22 C23 . 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
JTP C1 C2 single 1.524 0.020
JTP H11 C1 single 1.059 0.020
JTP H12 C1 single 1.059 0.020
JTP H13 C1 single 1.059 0.020
JTP C33 C2 single 1.524 0.020
JTP N3 C2 single 1.450 0.020
JTP C2 C30 single 1.507 0.020
JTP C4 N3 single 1.330 0.020
JTP HN3 N3 single 1.010 0.020
JTP O29 C4 double 1.220 0.020
JTP C5 C4 single 1.500 0.020
JTP C5 C6 double 1.390 0.020
JTP C28 C5 single 1.390 0.020
JTP C6 C7 single 1.390 0.020
JTP H6 C6 single 1.083 0.020
JTP C7 C8 double 1.390 0.020
JTP H7 C7 single 1.083 0.020
JTP C8 C9 single 1.490 0.020
JTP C8 C21 single 1.490 0.020
JTP C9 C28 double 1.390 0.020
JTP N10 C9 single 1.337 0.020
JTP C20 N10 single 1.462 0.020
JTP N10 C11 single 1.337 0.020
JTP C11 C12 single 1.490 0.020
JTP C21 C11 double 1.490 0.020
JTP C12 C17 single 1.390 0.020
JTP C12 C13 double 1.487 0.020
JTP C13 O18 single 1.370 0.020
JTP C14 C13 single 1.390 0.020
JTP C15 C14 double 1.390 0.020
JTP H14 C14 single 1.083 0.020
JTP C16 C15 single 1.390 0.020
JTP H15 C15 single 1.083 0.020
JTP C17 C16 double 1.390 0.020
JTP H16 C16 single 1.083 0.020
JTP H17 C17 single 1.083 0.020
JTP O18 C19 single 1.426 0.020
JTP C19 C20 single 1.524 0.020
JTP H191 C19 single 1.092 0.020
JTP H192 C19 single 1.092 0.020
JTP H201 C20 single 1.092 0.020
JTP H202 C20 single 1.092 0.020
JTP C22 C21 single 1.480 0.020
JTP C27 C22 single 1.524 0.020
JTP C22 C23 single 1.524 0.020
JTP H22 C22 single 1.099 0.020
JTP C23 C24 single 1.524 0.020
JTP H231 C23 single 1.092 0.020
JTP H232 C23 single 1.092 0.020
JTP C24 C25 single 1.524 0.020
JTP H241 C24 single 1.092 0.020
JTP H242 C24 single 1.092 0.020
JTP C25 C26 single 1.524 0.020
JTP H251 C25 single 1.092 0.020
JTP H252 C25 single 1.092 0.020
JTP C26 C27 single 1.524 0.020
JTP H261 C26 single 1.092 0.020
JTP H262 C26 single 1.092 0.020
JTP H271 C27 single 1.092 0.020
JTP H272 C27 single 1.092 0.020
JTP H28 C28 single 1.083 0.020
JTP O31 C30 deloc 1.250 0.020
JTP C30 O32 deloc 1.250 0.020
JTP H331 C33 single 1.059 0.020
JTP H332 C33 single 1.059 0.020
JTP H333 C33 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
JTP O32 C30 O31 123.000 3.000
JTP O32 C30 C2 118.500 3.000
JTP O31 C30 C2 118.500 3.000
JTP C30 C2 C1 109.470 3.000
JTP C30 C2 C33 109.470 3.000
JTP C30 C2 N3 111.600 3.000
JTP C1 C2 C33 111.000 3.000
JTP C1 C2 N3 110.000 3.000
JTP C33 C2 N3 110.000 3.000
JTP C2 C1 H13 109.470 3.000
JTP C2 C1 H12 109.470 3.000
JTP C2 C1 H11 109.470 3.000
JTP H13 C1 H12 109.470 3.000
JTP H13 C1 H11 109.470 3.000
JTP H12 C1 H11 109.470 3.000
JTP C2 C33 H333 109.470 3.000
JTP C2 C33 H332 109.470 3.000
JTP C2 C33 H331 109.470 3.000
JTP H333 C33 H332 109.470 3.000
JTP H333 C33 H331 109.470 3.000
JTP H332 C33 H331 109.470 3.000
JTP C2 N3 HN3 118.500 3.000
JTP C2 N3 C4 121.500 3.000
JTP HN3 N3 C4 120.000 3.000
JTP N3 C4 O29 123.000 3.000
JTP N3 C4 C5 120.000 3.000
JTP O29 C4 C5 120.500 3.000
JTP C4 C5 C28 120.000 3.000
JTP C4 C5 C6 120.000 3.000
JTP C28 C5 C6 120.000 3.000
JTP C5 C28 H28 120.000 3.000
JTP C5 C28 C9 120.000 3.000
JTP H28 C28 C9 120.000 3.000
JTP C28 C9 N10 132.000 3.000
JTP C28 C9 C8 120.000 3.000
JTP N10 C9 C8 108.000 3.000
JTP C9 N10 C20 126.000 3.000
JTP C9 N10 C11 108.000 3.000
JTP C20 N10 C11 126.000 3.000
JTP N10 C20 H201 109.500 3.000
JTP N10 C20 H202 109.500 3.000
JTP N10 C20 C19 109.500 3.000
JTP H201 C20 H202 107.900 3.000
JTP H201 C20 C19 109.470 3.000
JTP H202 C20 C19 109.470 3.000
JTP C20 C19 H191 109.470 3.000
JTP C20 C19 H192 109.470 3.000
JTP C20 C19 O18 109.470 3.000
JTP H191 C19 H192 107.900 3.000
JTP H191 C19 O18 109.470 3.000
JTP H192 C19 O18 109.470 3.000
JTP C19 O18 C13 120.000 3.000
JTP O18 C13 C14 120.000 3.000
JTP O18 C13 C12 120.000 3.000
JTP C14 C13 C12 120.000 3.000
JTP C13 C14 H14 120.000 3.000
JTP C13 C14 C15 120.000 3.000
JTP H14 C14 C15 120.000 3.000
JTP C14 C15 H15 120.000 3.000
JTP C14 C15 C16 120.000 3.000
JTP H15 C15 C16 120.000 3.000
JTP C15 C16 H16 120.000 3.000
JTP C15 C16 C17 120.000 3.000
JTP H16 C16 C17 120.000 3.000
JTP C16 C17 H17 120.000 3.000
JTP C16 C17 C12 120.000 3.000
JTP H17 C17 C12 120.000 3.000
JTP C17 C12 C11 120.000 3.000
JTP C17 C12 C13 120.000 3.000
JTP C11 C12 C13 120.000 3.000
JTP C12 C11 C21 126.000 3.000
JTP C12 C11 N10 126.000 3.000
JTP C21 C11 N10 108.000 3.000
JTP C11 C21 C8 108.000 3.000
JTP C11 C21 C22 126.000 3.000
JTP C8 C21 C22 108.000 3.000
JTP C21 C8 C7 126.000 3.000
JTP C21 C8 C9 108.000 3.000
JTP C7 C8 C9 120.000 3.000
JTP C8 C7 H7 120.000 3.000
JTP C8 C7 C6 120.000 3.000
JTP H7 C7 C6 120.000 3.000
JTP C7 C6 H6 120.000 3.000
JTP C7 C6 C5 120.000 3.000
JTP H6 C6 C5 120.000 3.000
JTP C21 C22 H22 109.470 3.000
JTP C21 C22 C27 109.470 3.000
JTP C21 C22 C23 109.470 3.000
JTP H22 C22 C27 108.340 3.000
JTP H22 C22 C23 108.340 3.000
JTP C27 C22 C23 109.470 3.000
JTP C22 C27 H271 109.470 3.000
JTP C22 C27 H272 109.470 3.000
JTP C22 C27 C26 111.000 3.000
JTP H271 C27 H272 107.900 3.000
JTP H271 C27 C26 109.470 3.000
JTP H272 C27 C26 109.470 3.000
JTP C27 C26 H261 109.470 3.000
JTP C27 C26 H262 109.470 3.000
JTP C27 C26 C25 111.000 3.000
JTP H261 C26 H262 107.900 3.000
JTP H261 C26 C25 109.470 3.000
JTP H262 C26 C25 109.470 3.000
JTP C26 C25 H251 109.470 3.000
JTP C26 C25 H252 109.470 3.000
JTP C26 C25 C24 111.000 3.000
JTP H251 C25 H252 107.900 3.000
JTP H251 C25 C24 109.470 3.000
JTP H252 C25 C24 109.470 3.000
JTP C25 C24 H241 109.470 3.000
JTP C25 C24 H242 109.470 3.000
JTP C25 C24 C23 111.000 3.000
JTP H241 C24 H242 107.900 3.000
JTP H241 C24 C23 109.470 3.000
JTP H242 C24 C23 109.470 3.000
JTP C24 C23 H232 109.470 3.000
JTP C24 C23 H231 109.470 3.000
JTP C24 C23 C22 111.000 3.000
JTP H232 C23 H231 107.900 3.000
JTP H232 C23 C22 109.470 3.000
JTP H231 C23 C22 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
JTP var_1 O32 C30 C2 N3 0.117 20.000 1
JTP var_2 C30 C2 C1 H11 60.830 20.000 1
JTP var_3 C30 C2 C33 H331 -60.783 20.000 1
JTP var_4 C30 C2 N3 C4 179.973 20.000 1
JTP CONST_1 C2 N3 C4 C5 180.000 0.000 0
JTP var_5 N3 C4 C5 C28 -27.006 20.000 1
JTP CONST_2 C4 C5 C6 C7 180.000 0.000 0
JTP CONST_3 C4 C5 C28 C9 180.000 0.000 0
JTP CONST_4 C5 C28 C9 N10 180.000 0.000 0
JTP CONST_5 C28 C9 N10 C20 0.000 0.000 0
JTP CONST_6 C9 N10 C11 C12 180.000 0.000 0
JTP var_6 C9 N10 C20 C19 117.499 20.000 1
JTP var_7 N10 C20 C19 O18 39.755 20.000 3
JTP var_8 C20 C19 O18 C13 42.062 20.000 1
JTP var_9 C19 O18 C13 C14 115.772 20.000 1
JTP CONST_7 O18 C13 C14 C15 180.000 0.000 0
JTP CONST_8 C13 C14 C15 C16 0.000 0.000 0
JTP CONST_9 C14 C15 C16 C17 0.000 0.000 0
JTP CONST_10 C15 C16 C17 C12 0.000 0.000 0
JTP CONST_11 C16 C17 C12 C11 180.000 0.000 0
JTP CONST_12 C17 C12 C13 O18 180.000 0.000 0
JTP var_10 C17 C12 C11 C21 40.239 20.000 1
JTP CONST_13 C12 C11 C21 C22 0.000 0.000 0
JTP CONST_14 C11 C21 C8 C7 180.000 0.000 0
JTP CONST_15 C21 C8 C9 C28 180.000 0.000 0
JTP CONST_16 C21 C8 C7 C6 180.000 0.000 0
JTP CONST_17 C8 C7 C6 C5 0.000 0.000 0
JTP var_11 C11 C21 C22 C27 -121.134 20.000 1
JTP var_12 C21 C22 C23 C24 180.000 20.000 3
JTP var_13 C21 C22 C27 C26 180.000 20.000 3
JTP var_14 C22 C27 C26 C25 60.000 20.000 3
JTP var_15 C27 C26 C25 C24 -60.000 20.000 3
JTP var_16 C26 C25 C24 C23 60.000 20.000 3
JTP var_17 C25 C24 C23 C22 -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
JTP chir_01 C2 C1 N3 C30 positiv
JTP chir_02 C22 C21 C23 C27 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
JTP plan-1 N3 0.020
JTP plan-1 C2 0.020
JTP plan-1 C4 0.020
JTP plan-1 HN3 0.020
JTP plan-2 C4 0.020
JTP plan-2 N3 0.020
JTP plan-2 C5 0.020
JTP plan-2 O29 0.020
JTP plan-2 HN3 0.020
JTP plan-3 C5 0.020
JTP plan-3 C4 0.020
JTP plan-3 C6 0.020
JTP plan-3 C28 0.020
JTP plan-3 C7 0.020
JTP plan-3 H6 0.020
JTP plan-3 C8 0.020
JTP plan-3 H7 0.020
JTP plan-3 C9 0.020
JTP plan-3 C21 0.020
JTP plan-3 N10 0.020
JTP plan-3 C11 0.020
JTP plan-3 C20 0.020
JTP plan-3 C12 0.020
JTP plan-3 C22 0.020
JTP plan-3 H28 0.020
JTP plan-4 C12 0.020
JTP plan-4 C11 0.020
JTP plan-4 C13 0.020
JTP plan-4 C17 0.020
JTP plan-4 C14 0.020
JTP plan-4 C15 0.020
JTP plan-4 C16 0.020
JTP plan-4 O18 0.020
JTP plan-4 H14 0.020
JTP plan-4 H15 0.020
JTP plan-4 H16 0.020
JTP plan-4 H17 0.020
JTP plan-5 C30 0.020
JTP plan-5 C2 0.020
JTP plan-5 O31 0.020
JTP plan-5 O32 0.020
# ------------------------------------------------------
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