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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
PCN PCN '"2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-ME' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCN
#
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
PCN O91 O O 0.000 0.000 0.000 0.000
PCN C9 C C 0.000 -0.860 0.838 -0.189
PCN C10 C C 0.000 -0.486 2.267 -0.315
PCN C14 C CR5 0.000 -1.539 3.302 -0.394
PCN N18 N NRD5 0.000 -2.813 2.986 -0.168
PCN C17 C CR5 0.000 -3.764 3.899 -0.231
PCN N19 N NH2 0.000 -5.126 3.759 -0.025
PCN H192 H H 0.000 -5.522 2.855 0.214
PCN H191 H H 0.000 -5.746 4.559 -0.112
PCN S16 S S2 0.000 -2.832 5.362 -0.657
PCN C15 C CR15 0.000 -1.217 4.596 -0.706
PCN H15 H H 0.000 -0.251 5.035 -0.923
PCN N11 N N 0.000 0.770 2.610 -0.356
PCN O12 O O2 0.000 1.778 1.637 -0.150
PCN C13 C CH3 0.000 3.032 2.312 -0.255
PCN H133 H H 0.000 3.820 1.620 -0.107
PCN H132 H H 0.000 3.121 2.747 -1.217
PCN H131 H H 0.000 3.088 3.072 0.482
PCN N8 N NH1 0.000 -2.152 0.468 -0.284
PCN HN8 H H 0.000 -2.857 1.152 -0.523
PCN C2 C CH1 0.000 -2.536 -0.925 -0.041
PCN HC2 H H 0.000 -1.897 -1.347 0.747
PCN C1 C C1 0.000 -2.364 -1.722 -1.307
PCN HC1 H H 0.000 -2.599 -2.773 -1.318
PCN O1 O O 0.000 -1.963 -1.183 -2.310
PCN C3 C CH1 0.000 -3.999 -0.980 0.403
PCN HC3 H H 0.000 -4.161 -0.396 1.321
PCN N7 N NH1 0.000 -4.465 -2.389 0.567
PCN HN7 H H 0.000 -3.845 -3.172 0.720
PCN C6 C CH1 0.000 -5.922 -2.508 0.479
PCN HC6 H H 0.000 -6.171 -3.521 0.133
PCN C61 C C 0.000 -6.503 -2.315 1.856
PCN O63 O OC -0.500 -7.666 -2.705 2.105
PCN O62 O OC -0.500 -5.824 -1.763 2.751
PCN C5 C CT 0.000 -6.576 -1.485 -0.477
PCN S4 S S2 0.000 -5.135 -0.436 -0.949
PCN C52 C CH3 0.000 -7.640 -0.659 0.250
PCN H523 H H 0.000 -8.073 0.033 -0.425
PCN H522 H H 0.000 -8.393 -1.303 0.626
PCN H521 H H 0.000 -7.192 -0.134 1.054
PCN C51 C CH3 0.000 -7.171 -2.183 -1.701
PCN H513 H H 0.000 -7.613 -1.463 -2.340
PCN H512 H H 0.000 -6.405 -2.695 -2.224
PCN H511 H H 0.000 -7.909 -2.877 -1.389
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
PCN O91 n/a C9 START
PCN C9 O91 N8 .
PCN C10 C9 N11 .
PCN C14 C10 N18 .
PCN N18 C14 C17 .
PCN C17 N18 S16 .
PCN N19 C17 H191 .
PCN H192 N19 . .
PCN H191 N19 . .
PCN S16 C17 C15 .
PCN C15 S16 H15 .
PCN H15 C15 . .
PCN N11 C10 O12 .
PCN O12 N11 C13 .
PCN C13 O12 H131 .
PCN H133 C13 . .
PCN H132 C13 . .
PCN H131 C13 . .
PCN N8 C9 C2 .
PCN HN8 N8 . .
PCN C2 N8 C3 .
PCN HC2 C2 . .
PCN C1 C2 O1 .
PCN HC1 C1 . .
PCN O1 C1 . .
PCN C3 C2 N7 .
PCN HC3 C3 . .
PCN N7 C3 C6 .
PCN HN7 N7 . .
PCN C6 N7 C5 .
PCN HC6 C6 . .
PCN C61 C6 O62 .
PCN O63 C61 . .
PCN O62 C61 . .
PCN C5 C6 C51 .
PCN S4 C5 . .
PCN C52 C5 H521 .
PCN H523 C52 . .
PCN H522 C52 . .
PCN H521 C52 . .
PCN C51 C5 H511 .
PCN H513 C51 . .
PCN H512 C51 . .
PCN H511 C51 . END
PCN C3 S4 . ADD
PCN C14 C15 . 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
PCN O1 C1 double 1.220 0.020
PCN C1 C2 single 1.510 0.020
PCN HC1 C1 single 1.077 0.020
PCN C3 C2 single 1.524 0.020
PCN C2 N8 single 1.450 0.020
PCN HC2 C2 single 1.099 0.020
PCN C3 S4 single 1.765 0.020
PCN N7 C3 single 1.450 0.020
PCN HC3 C3 single 1.099 0.020
PCN S4 C5 single 1.762 0.020
PCN C51 C5 single 1.524 0.020
PCN C52 C5 single 1.524 0.020
PCN C5 C6 single 1.524 0.020
PCN H511 C51 single 1.059 0.020
PCN H512 C51 single 1.059 0.020
PCN H513 C51 single 1.059 0.020
PCN H521 C52 single 1.059 0.020
PCN H522 C52 single 1.059 0.020
PCN H523 C52 single 1.059 0.020
PCN C61 C6 single 1.500 0.020
PCN C6 N7 single 1.450 0.020
PCN HC6 C6 single 1.099 0.020
PCN O62 C61 deloc 1.250 0.020
PCN O63 C61 deloc 1.250 0.020
PCN HN7 N7 single 1.010 0.020
PCN N8 C9 single 1.330 0.020
PCN HN8 N8 single 1.010 0.020
PCN C9 O91 double 1.220 0.020
PCN C10 C9 single 1.460 0.020
PCN N11 C10 double 1.260 0.020
PCN C14 C10 single 1.490 0.020
PCN O12 N11 single 1.255 0.020
PCN C13 O12 single 1.426 0.020
PCN H131 C13 single 1.059 0.020
PCN H132 C13 single 1.059 0.020
PCN H133 C13 single 1.059 0.020
PCN C14 C15 double 1.387 0.020
PCN N18 C14 single 1.350 0.020
PCN C15 S16 single 1.745 0.020
PCN H15 C15 single 1.083 0.020
PCN S16 C17 single 1.745 0.020
PCN C17 N18 double 1.350 0.020
PCN N19 C17 single 1.355 0.020
PCN H191 N19 single 1.010 0.020
PCN H192 N19 single 1.010 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
PCN O91 C9 C10 120.500 3.000
PCN O91 C9 N8 123.000 3.000
PCN C10 C9 N8 120.000 3.000
PCN C9 C10 C14 120.000 3.000
PCN C9 C10 N11 116.500 3.000
PCN C14 C10 N11 120.000 3.000
PCN C10 C14 N18 126.000 3.000
PCN C10 C14 C15 126.000 3.000
PCN N18 C14 C15 108.000 3.000
PCN C14 N18 C17 108.000 3.000
PCN N18 C17 N19 108.000 3.000
PCN N18 C17 S16 108.000 3.000
PCN N19 C17 S16 108.000 3.000
PCN C17 N19 H192 120.000 3.000
PCN C17 N19 H191 120.000 3.000
PCN H192 N19 H191 120.000 3.000
PCN C17 S16 C15 97.286 3.000
PCN S16 C15 H15 108.000 3.000
PCN S16 C15 C14 108.000 3.000
PCN H15 C15 C14 126.000 3.000
PCN C10 N11 O12 120.000 3.000
PCN N11 O12 C13 120.000 3.000
PCN O12 C13 H133 109.470 3.000
PCN O12 C13 H132 109.470 3.000
PCN O12 C13 H131 109.470 3.000
PCN H133 C13 H132 109.470 3.000
PCN H133 C13 H131 109.470 3.000
PCN H132 C13 H131 109.470 3.000
PCN C9 N8 HN8 120.000 3.000
PCN C9 N8 C2 121.500 3.000
PCN HN8 N8 C2 118.500 3.000
PCN N8 C2 HC2 108.550 3.000
PCN N8 C2 C1 111.600 3.000
PCN N8 C2 C3 110.000 3.000
PCN HC2 C2 C1 108.810 3.000
PCN HC2 C2 C3 108.340 3.000
PCN C1 C2 C3 109.470 3.000
PCN C2 C1 HC1 120.000 3.000
PCN C2 C1 O1 120.500 3.000
PCN HC1 C1 O1 123.000 3.000
PCN C2 C3 HC3 108.340 3.000
PCN C2 C3 N7 110.000 3.000
PCN C2 C3 S4 109.500 3.000
PCN HC3 C3 N7 108.550 3.000
PCN HC3 C3 S4 109.500 3.000
PCN N7 C3 S4 109.500 3.000
PCN C3 N7 HN7 118.500 3.000
PCN C3 N7 C6 120.000 3.000
PCN HN7 N7 C6 118.500 3.000
PCN N7 C6 HC6 108.550 3.000
PCN N7 C6 C61 111.600 3.000
PCN N7 C6 C5 110.000 3.000
PCN HC6 C6 C61 108.810 3.000
PCN HC6 C6 C5 108.340 3.000
PCN C61 C6 C5 109.470 3.000
PCN C6 C61 O63 118.500 3.000
PCN C6 C61 O62 118.500 3.000
PCN O63 C61 O62 123.000 3.000
PCN C6 C5 S4 109.500 3.000
PCN C6 C5 C52 111.000 3.000
PCN C6 C5 C51 111.000 3.000
PCN S4 C5 C52 109.500 3.000
PCN S4 C5 C51 109.500 3.000
PCN C52 C5 C51 111.000 3.000
PCN C5 S4 C3 97.217 3.000
PCN C5 C52 H523 109.470 3.000
PCN C5 C52 H522 109.470 3.000
PCN C5 C52 H521 109.470 3.000
PCN H523 C52 H522 109.470 3.000
PCN H523 C52 H521 109.470 3.000
PCN H522 C52 H521 109.470 3.000
PCN C5 C51 H513 109.470 3.000
PCN C5 C51 H512 109.470 3.000
PCN C5 C51 H511 109.470 3.000
PCN H513 C51 H512 109.470 3.000
PCN H513 C51 H511 109.470 3.000
PCN H512 C51 H511 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
PCN var_1 O91 C9 C10 N11 6.873 20.000 1
PCN var_2 C9 C10 C14 N18 9.358 20.000 1
PCN CONST_1 C10 C14 C15 S16 180.000 0.000 0
PCN CONST_2 C10 C14 N18 C17 180.000 0.000 0
PCN CONST_3 C14 N18 C17 S16 0.000 0.000 0
PCN CONST_4 N18 C17 N19 H191 -179.706 0.000 0
PCN CONST_5 N18 C17 S16 C15 0.000 0.000 0
PCN CONST_6 C17 S16 C15 C14 0.000 0.000 0
PCN CONST_7 C9 C10 N11 O12 0.000 0.000 0
PCN var_3 C10 N11 O12 C13 -179.977 20.000 1
PCN var_4 N11 O12 C13 H131 60.027 20.000 1
PCN CONST_8 O91 C9 N8 C2 0.000 0.000 0
PCN var_5 C9 N8 C2 C3 154.999 20.000 3
PCN var_6 N8 C2 C1 O1 -0.019 20.000 1
PCN var_7 N8 C2 C3 N7 175.806 20.000 3
PCN var_8 C2 C3 S4 C5 150.000 20.000 1
PCN var_9 C2 C3 N7 C6 -150.000 20.000 3
PCN var_10 C3 N7 C6 C5 30.000 20.000 3
PCN var_11 N7 C6 C61 O62 18.554 20.000 3
PCN var_12 N7 C6 C5 C51 120.000 20.000 1
PCN var_13 C6 C5 S4 C3 -30.000 20.000 1
PCN var_14 C6 C5 C52 H521 60.021 20.000 1
PCN var_15 C6 C5 C51 H511 60.012 20.000 1
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
PCN chir_01 C2 C1 C3 N8 positiv
PCN chir_02 C3 C2 S4 N7 negativ
PCN chir_03 C5 S4 C51 C52 positiv
PCN chir_04 C6 C5 C61 N7 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
PCN plan-1 C1 0.020
PCN plan-1 O1 0.020
PCN plan-1 C2 0.020
PCN plan-1 HC1 0.020
PCN plan-2 C61 0.020
PCN plan-2 C6 0.020
PCN plan-2 O62 0.020
PCN plan-2 O63 0.020
PCN plan-3 N7 0.020
PCN plan-3 C3 0.020
PCN plan-3 C6 0.020
PCN plan-3 HN7 0.020
PCN plan-4 N8 0.020
PCN plan-4 C2 0.020
PCN plan-4 C9 0.020
PCN plan-4 HN8 0.020
PCN plan-5 C9 0.020
PCN plan-5 N8 0.020
PCN plan-5 O91 0.020
PCN plan-5 C10 0.020
PCN plan-5 HN8 0.020
PCN plan-6 C10 0.020
PCN plan-6 C9 0.020
PCN plan-6 N11 0.020
PCN plan-6 C14 0.020
PCN plan-6 O12 0.020
PCN plan-7 C14 0.020
PCN plan-7 C10 0.020
PCN plan-7 C15 0.020
PCN plan-7 N18 0.020
PCN plan-7 S16 0.020
PCN plan-7 C17 0.020
PCN plan-7 H15 0.020
PCN plan-7 N19 0.020
PCN plan-7 H192 0.020
PCN plan-7 H191 0.020
PCN plan-8 N19 0.020
PCN plan-8 C17 0.020
PCN plan-8 H191 0.020
PCN plan-8 H192 0.020
# ------------------------------------------------------
|
