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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
PM2 PM2 '1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3' non-polymer 59 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PM2
#
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
PM2 O12 O O 0.000 0.000 0.000 0.000
PM2 C11 C C 0.000 -1.209 0.021 0.125
PM2 N14 N N 0.000 -1.971 0.644 -0.794
PM2 C10 C CH2 0.000 -3.437 0.558 -0.734
PM2 H102 H H 0.000 -3.857 1.542 -0.515
PM2 H101 H H 0.000 -3.734 -0.144 0.048
PM2 C15 C CH2 0.000 -1.353 1.423 -1.875
PM2 H151 H H 0.000 -0.269 1.294 -1.851
PM2 H152 H H 0.000 -1.595 2.481 -1.754
PM2 C16 C CH2 0.000 -1.899 0.923 -3.217
PM2 H161 H H 0.000 -1.575 -0.107 -3.381
PM2 H162 H H 0.000 -1.520 1.555 -4.023
PM2 C13 C CH1 0.000 -3.428 0.981 -3.196
PM2 H13 H H 0.000 -3.752 2.014 -3.006
PM2 C9 C CH2 0.000 -3.958 0.069 -2.088
PM2 H9C2 H H 0.000 -3.616 -0.953 -2.263
PM2 H9C1 H H 0.000 -5.050 0.091 -2.089
PM2 C1 C CR6 0.000 -3.965 0.521 -4.526
PM2 C3 C CR16 0.000 -3.687 -0.753 -4.982
PM2 H3 H H 0.000 -3.081 -1.422 -4.383
PM2 C5 C CR16 0.000 -4.182 -1.174 -6.202
PM2 H5 H H 0.000 -3.964 -2.173 -6.558
PM2 C6 C CR16 0.000 -4.954 -0.322 -6.966
PM2 H6 H H 0.000 -5.340 -0.652 -7.922
PM2 C4 C CR6 0.000 -5.233 0.953 -6.510
PM2 C7 C CH2 0.000 -6.076 1.883 -7.344
PM2 H7C1 H H 0.000 -5.935 1.652 -8.402
PM2 H7C2 H H 0.000 -5.774 2.915 -7.155
PM2 N8 N NH2 0.000 -7.491 1.713 -6.989
PM2 H8N2 H H 0.000 -7.763 1.044 -6.278
PM2 H8N1 H H 0.000 -8.205 2.262 -7.453
PM2 C2 C CR16 0.000 -4.735 1.376 -5.292
PM2 H2 H H 0.000 -4.948 2.377 -4.939
PM2 C17 C CR6 0.000 -1.843 -0.640 1.286
PM2 C19 C CR16 0.000 -1.373 -1.870 1.746
PM2 H19 H H 0.000 -0.537 -2.346 1.248
PM2 N21 N NRD6 0.000 -1.937 -2.458 2.779
PM2 C23 C CR16 0.000 -2.957 -1.917 3.419
PM2 H23 H H 0.000 -3.391 -2.435 4.265
PM2 C20 C CR6 0.000 -3.480 -0.699 3.025
PM2 C18 C CR16 0.000 -2.920 -0.038 1.946
PM2 H18 H H 0.000 -3.305 0.920 1.621
PM2 C22 C CH2 0.000 -4.643 -0.096 3.767
PM2 H221 H H 0.000 -5.264 -0.894 4.179
PM2 H222 H H 0.000 -5.239 0.508 3.078
PM2 C24 C CH2 0.000 -4.123 0.787 4.902
PM2 H241 H H 0.000 -3.502 1.583 4.488
PM2 H242 H H 0.000 -3.527 0.182 5.589
PM2 C25 C CR6 0.000 -5.288 1.390 5.644
PM2 C27 C CR16 0.000 -5.802 2.611 5.249
PM2 H27 H H 0.000 -5.365 3.135 4.408
PM2 C29 C CR16 0.000 -6.873 3.162 5.926
PM2 H29 H H 0.000 -7.281 4.115 5.611
PM2 C30 C CR16 0.000 -7.424 2.498 7.006
PM2 H30 H H 0.000 -8.261 2.931 7.539
PM2 C28 C CR16 0.000 -6.907 1.280 7.404
PM2 H28 H H 0.000 -7.339 0.759 8.250
PM2 C26 C CR16 0.000 -5.838 0.727 6.724
PM2 H26 H H 0.000 -5.432 -0.227 7.038
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
PM2 O12 n/a C11 START
PM2 C11 O12 C17 .
PM2 N14 C11 C15 .
PM2 C10 N14 H101 .
PM2 H102 C10 . .
PM2 H101 C10 . .
PM2 C15 N14 C16 .
PM2 H151 C15 . .
PM2 H152 C15 . .
PM2 C16 C15 C13 .
PM2 H161 C16 . .
PM2 H162 C16 . .
PM2 C13 C16 C1 .
PM2 H13 C13 . .
PM2 C9 C13 H9C1 .
PM2 H9C2 C9 . .
PM2 H9C1 C9 . .
PM2 C1 C13 C3 .
PM2 C3 C1 C5 .
PM2 H3 C3 . .
PM2 C5 C3 C6 .
PM2 H5 C5 . .
PM2 C6 C5 C4 .
PM2 H6 C6 . .
PM2 C4 C6 C2 .
PM2 C7 C4 N8 .
PM2 H7C1 C7 . .
PM2 H7C2 C7 . .
PM2 N8 C7 H8N1 .
PM2 H8N2 N8 . .
PM2 H8N1 N8 . .
PM2 C2 C4 H2 .
PM2 H2 C2 . .
PM2 C17 C11 C19 .
PM2 C19 C17 N21 .
PM2 H19 C19 . .
PM2 N21 C19 C23 .
PM2 C23 N21 C20 .
PM2 H23 C23 . .
PM2 C20 C23 C22 .
PM2 C18 C20 H18 .
PM2 H18 C18 . .
PM2 C22 C20 C24 .
PM2 H221 C22 . .
PM2 H222 C22 . .
PM2 C24 C22 C25 .
PM2 H241 C24 . .
PM2 H242 C24 . .
PM2 C25 C24 C27 .
PM2 C27 C25 C29 .
PM2 H27 C27 . .
PM2 C29 C27 C30 .
PM2 H29 C29 . .
PM2 C30 C29 C28 .
PM2 H30 C30 . .
PM2 C28 C30 C26 .
PM2 H28 C28 . .
PM2 C26 C28 H26 .
PM2 H26 C26 . END
PM2 C1 C2 . ADD
PM2 C9 C10 . ADD
PM2 C17 C18 . ADD
PM2 C25 C26 . 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
PM2 C1 C2 double 1.390 0.020
PM2 C3 C1 single 1.390 0.020
PM2 C1 C13 single 1.480 0.020
PM2 C2 C4 single 1.390 0.020
PM2 H2 C2 single 1.083 0.020
PM2 C5 C3 double 1.390 0.020
PM2 H3 C3 single 1.083 0.020
PM2 C4 C6 double 1.390 0.020
PM2 C7 C4 single 1.511 0.020
PM2 C6 C5 single 1.390 0.020
PM2 H5 C5 single 1.083 0.020
PM2 H6 C6 single 1.083 0.020
PM2 N8 C7 single 1.450 0.020
PM2 H7C1 C7 single 1.092 0.020
PM2 H7C2 C7 single 1.092 0.020
PM2 H8N1 N8 single 1.010 0.020
PM2 H8N2 N8 single 1.010 0.020
PM2 C9 C10 single 1.524 0.020
PM2 C9 C13 single 1.524 0.020
PM2 H9C1 C9 single 1.092 0.020
PM2 H9C2 C9 single 1.092 0.020
PM2 C10 N14 single 1.455 0.020
PM2 H101 C10 single 1.092 0.020
PM2 H102 C10 single 1.092 0.020
PM2 C11 O12 double 1.220 0.020
PM2 N14 C11 single 1.330 0.020
PM2 C17 C11 single 1.500 0.020
PM2 C13 C16 single 1.524 0.020
PM2 H13 C13 single 1.099 0.020
PM2 C15 N14 single 1.455 0.020
PM2 C16 C15 single 1.524 0.020
PM2 H151 C15 single 1.092 0.020
PM2 H152 C15 single 1.092 0.020
PM2 H161 C16 single 1.092 0.020
PM2 H162 C16 single 1.092 0.020
PM2 C17 C18 double 1.390 0.020
PM2 C19 C17 single 1.390 0.020
PM2 C18 C20 single 1.390 0.020
PM2 H18 C18 single 1.083 0.020
PM2 N21 C19 double 1.337 0.020
PM2 H19 C19 single 1.083 0.020
PM2 C22 C20 single 1.511 0.020
PM2 C20 C23 double 1.390 0.020
PM2 C23 N21 single 1.337 0.020
PM2 C24 C22 single 1.524 0.020
PM2 H221 C22 single 1.092 0.020
PM2 H222 C22 single 1.092 0.020
PM2 H23 C23 single 1.083 0.020
PM2 C25 C24 single 1.511 0.020
PM2 H241 C24 single 1.092 0.020
PM2 H242 C24 single 1.092 0.020
PM2 C25 C26 double 1.390 0.020
PM2 C27 C25 single 1.390 0.020
PM2 C26 C28 single 1.390 0.020
PM2 H26 C26 single 1.083 0.020
PM2 C29 C27 double 1.390 0.020
PM2 H27 C27 single 1.083 0.020
PM2 C28 C30 double 1.390 0.020
PM2 H28 C28 single 1.083 0.020
PM2 C30 C29 single 1.390 0.020
PM2 H29 C29 single 1.083 0.020
PM2 H30 C30 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
PM2 O12 C11 N14 123.000 3.000
PM2 O12 C11 C17 120.500 3.000
PM2 N14 C11 C17 120.000 3.000
PM2 C11 N14 C10 127.000 3.000
PM2 C11 N14 C15 127.000 3.000
PM2 C10 N14 C15 120.000 3.000
PM2 N14 C10 H102 109.470 3.000
PM2 N14 C10 H101 109.470 3.000
PM2 N14 C10 C9 105.000 3.000
PM2 H102 C10 H101 107.900 3.000
PM2 H102 C10 C9 109.470 3.000
PM2 H101 C10 C9 109.470 3.000
PM2 N14 C15 H151 109.470 3.000
PM2 N14 C15 H152 109.470 3.000
PM2 N14 C15 C16 105.000 3.000
PM2 H151 C15 H152 107.900 3.000
PM2 H151 C15 C16 109.470 3.000
PM2 H152 C15 C16 109.470 3.000
PM2 C15 C16 H161 109.470 3.000
PM2 C15 C16 H162 109.470 3.000
PM2 C15 C16 C13 111.000 3.000
PM2 H161 C16 H162 107.900 3.000
PM2 H161 C16 C13 109.470 3.000
PM2 H162 C16 C13 109.470 3.000
PM2 C16 C13 H13 108.340 3.000
PM2 C16 C13 C9 109.470 3.000
PM2 C16 C13 C1 109.470 3.000
PM2 H13 C13 C9 108.340 3.000
PM2 H13 C13 C1 109.470 3.000
PM2 C9 C13 C1 109.470 3.000
PM2 C13 C9 H9C2 109.470 3.000
PM2 C13 C9 H9C1 109.470 3.000
PM2 C13 C9 C10 111.000 3.000
PM2 H9C2 C9 H9C1 107.900 3.000
PM2 H9C2 C9 C10 109.470 3.000
PM2 H9C1 C9 C10 109.470 3.000
PM2 C13 C1 C3 120.000 3.000
PM2 C13 C1 C2 120.000 3.000
PM2 C3 C1 C2 120.000 3.000
PM2 C1 C3 H3 120.000 3.000
PM2 C1 C3 C5 120.000 3.000
PM2 H3 C3 C5 120.000 3.000
PM2 C3 C5 H5 120.000 3.000
PM2 C3 C5 C6 120.000 3.000
PM2 H5 C5 C6 120.000 3.000
PM2 C5 C6 H6 120.000 3.000
PM2 C5 C6 C4 120.000 3.000
PM2 H6 C6 C4 120.000 3.000
PM2 C6 C4 C7 120.000 3.000
PM2 C6 C4 C2 120.000 3.000
PM2 C7 C4 C2 120.000 3.000
PM2 C4 C7 H7C1 109.470 3.000
PM2 C4 C7 H7C2 109.470 3.000
PM2 C4 C7 N8 109.500 3.000
PM2 H7C1 C7 H7C2 107.900 3.000
PM2 H7C1 C7 N8 109.470 3.000
PM2 H7C2 C7 N8 109.470 3.000
PM2 C7 N8 H8N2 120.000 3.000
PM2 C7 N8 H8N1 120.000 3.000
PM2 H8N2 N8 H8N1 120.000 3.000
PM2 C4 C2 H2 120.000 3.000
PM2 C4 C2 C1 120.000 3.000
PM2 H2 C2 C1 120.000 3.000
PM2 C11 C17 C19 120.000 3.000
PM2 C11 C17 C18 120.000 3.000
PM2 C19 C17 C18 120.000 3.000
PM2 C17 C19 H19 120.000 3.000
PM2 C17 C19 N21 120.000 3.000
PM2 H19 C19 N21 120.000 3.000
PM2 C19 N21 C23 120.000 3.000
PM2 N21 C23 H23 120.000 3.000
PM2 N21 C23 C20 120.000 3.000
PM2 H23 C23 C20 120.000 3.000
PM2 C23 C20 C18 120.000 3.000
PM2 C23 C20 C22 120.000 3.000
PM2 C18 C20 C22 120.000 3.000
PM2 C20 C18 H18 120.000 3.000
PM2 C20 C18 C17 120.000 3.000
PM2 H18 C18 C17 120.000 3.000
PM2 C20 C22 H221 109.470 3.000
PM2 C20 C22 H222 109.470 3.000
PM2 C20 C22 C24 109.470 3.000
PM2 H221 C22 H222 107.900 3.000
PM2 H221 C22 C24 109.470 3.000
PM2 H222 C22 C24 109.470 3.000
PM2 C22 C24 H241 109.470 3.000
PM2 C22 C24 H242 109.470 3.000
PM2 C22 C24 C25 109.470 3.000
PM2 H241 C24 H242 107.900 3.000
PM2 H241 C24 C25 109.470 3.000
PM2 H242 C24 C25 109.470 3.000
PM2 C24 C25 C27 120.000 3.000
PM2 C24 C25 C26 120.000 3.000
PM2 C27 C25 C26 120.000 3.000
PM2 C25 C27 H27 120.000 3.000
PM2 C25 C27 C29 120.000 3.000
PM2 H27 C27 C29 120.000 3.000
PM2 C27 C29 H29 120.000 3.000
PM2 C27 C29 C30 120.000 3.000
PM2 H29 C29 C30 120.000 3.000
PM2 C29 C30 H30 120.000 3.000
PM2 C29 C30 C28 120.000 3.000
PM2 H30 C30 C28 120.000 3.000
PM2 C30 C28 H28 120.000 3.000
PM2 C30 C28 C26 120.000 3.000
PM2 H28 C28 C26 120.000 3.000
PM2 C28 C26 H26 120.000 3.000
PM2 C28 C26 C25 120.000 3.000
PM2 H26 C26 C25 120.000 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
PM2 CONST_1 O12 C11 N14 C15 0.000 0.000 0
PM2 var_1 C11 N14 C10 C9 -120.000 20.000 1
PM2 var_2 C11 N14 C15 C16 120.000 20.000 1
PM2 var_3 N14 C15 C16 C13 60.000 20.000 3
PM2 var_4 C15 C16 C13 C1 180.000 20.000 3
PM2 var_5 C16 C13 C9 C10 60.000 20.000 3
PM2 var_6 C13 C9 C10 N14 -60.000 20.000 3
PM2 var_7 C16 C13 C1 C3 60.064 20.000 1
PM2 CONST_2 C13 C1 C2 C4 180.000 0.000 0
PM2 CONST_3 C13 C1 C3 C5 180.000 0.000 0
PM2 CONST_4 C1 C3 C5 C6 0.000 0.000 0
PM2 CONST_5 C3 C5 C6 C4 0.000 0.000 0
PM2 CONST_6 C5 C6 C4 C2 0.000 0.000 0
PM2 var_8 C6 C4 C7 N8 90.054 20.000 2
PM2 var_9 C4 C7 N8 H8N1 179.932 20.000 1
PM2 CONST_7 C6 C4 C2 C1 0.000 0.000 0
PM2 var_10 O12 C11 C17 C19 -40.156 20.000 1
PM2 CONST_8 C11 C17 C18 C20 180.000 0.000 0
PM2 CONST_9 C11 C17 C19 N21 180.000 0.000 0
PM2 CONST_10 C17 C19 N21 C23 0.000 0.000 0
PM2 CONST_11 C19 N21 C23 C20 0.000 0.000 0
PM2 CONST_12 N21 C23 C20 C22 180.000 0.000 0
PM2 CONST_13 C23 C20 C18 C17 0.000 0.000 0
PM2 var_11 C23 C20 C22 C24 89.982 20.000 2
PM2 var_12 C20 C22 C24 C25 179.984 20.000 3
PM2 var_13 C22 C24 C25 C27 -90.259 20.000 2
PM2 CONST_14 C24 C25 C26 C28 180.000 0.000 0
PM2 CONST_15 C24 C25 C27 C29 180.000 0.000 0
PM2 CONST_16 C25 C27 C29 C30 0.000 0.000 0
PM2 CONST_17 C27 C29 C30 C28 0.000 0.000 0
PM2 CONST_18 C29 C30 C28 C26 0.000 0.000 0
PM2 CONST_19 C30 C28 C26 C25 0.000 0.000 0
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
PM2 chir_01 C13 C1 C9 C16 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
PM2 plan-1 C1 0.020
PM2 plan-1 C2 0.020
PM2 plan-1 C3 0.020
PM2 plan-1 C13 0.020
PM2 plan-1 C4 0.020
PM2 plan-1 C5 0.020
PM2 plan-1 C6 0.020
PM2 plan-1 H2 0.020
PM2 plan-1 H3 0.020
PM2 plan-1 C7 0.020
PM2 plan-1 H5 0.020
PM2 plan-1 H6 0.020
PM2 plan-2 N8 0.020
PM2 plan-2 C7 0.020
PM2 plan-2 H8N1 0.020
PM2 plan-2 H8N2 0.020
PM2 plan-3 C11 0.020
PM2 plan-3 O12 0.020
PM2 plan-3 N14 0.020
PM2 plan-3 C17 0.020
PM2 plan-4 N14 0.020
PM2 plan-4 C10 0.020
PM2 plan-4 C11 0.020
PM2 plan-4 C15 0.020
PM2 plan-5 C17 0.020
PM2 plan-5 C11 0.020
PM2 plan-5 C18 0.020
PM2 plan-5 C19 0.020
PM2 plan-5 C20 0.020
PM2 plan-5 N21 0.020
PM2 plan-5 C23 0.020
PM2 plan-5 H18 0.020
PM2 plan-5 H19 0.020
PM2 plan-5 C22 0.020
PM2 plan-5 H23 0.020
PM2 plan-6 C25 0.020
PM2 plan-6 C24 0.020
PM2 plan-6 C26 0.020
PM2 plan-6 C27 0.020
PM2 plan-6 C28 0.020
PM2 plan-6 C29 0.020
PM2 plan-6 C30 0.020
PM2 plan-6 H26 0.020
PM2 plan-6 H27 0.020
PM2 plan-6 H28 0.020
PM2 plan-6 H29 0.020
PM2 plan-6 H30 0.020
# ------------------------------------------------------
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