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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
CT2 CT2 '1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-F' non-polymer 50 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CT2
#
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
CT2 O7 O O 0.000 0.000 0.000 0.000
CT2 C6 C C1 0.000 -0.044 -1.037 0.617
CT2 H6 H H 0.000 0.810 -1.363 1.186
CT2 C5 C CH1 0.000 -1.297 -1.876 0.591
CT2 H5 H H 0.000 -1.684 -1.987 1.614
CT2 C4 C CH2 0.000 -0.975 -3.256 0.016
CT2 H41 H H 0.000 -0.159 -3.706 0.585
CT2 H42 H H 0.000 -0.674 -3.153 -1.029
CT2 C3 C CH2 0.000 -2.214 -4.148 0.105
CT2 H31 H H 0.000 -3.029 -3.696 -0.464
CT2 H32 H H 0.000 -2.514 -4.249 1.150
CT2 C2 C CH2 0.000 -1.892 -5.528 -0.470
CT2 H21 H H 0.000 -1.076 -5.978 0.099
CT2 H22 H H 0.000 -1.591 -5.425 -1.515
CT2 C1 C CH3 0.000 -3.132 -6.421 -0.381
CT2 H13 H H 0.000 -3.426 -6.522 0.633
CT2 H12 H H 0.000 -3.925 -5.986 -0.934
CT2 H11 H H 0.000 -2.912 -7.378 -0.779
CT2 N8 N NH1 0.000 -2.306 -1.221 -0.245
CT2 HN8 H H 0.000 -2.403 -1.481 -1.216
CT2 C9 C C 0.000 -3.106 -0.273 0.283
CT2 O10 O O 0.000 -2.990 0.038 1.451
CT2 O11 O O2 0.000 -4.034 0.328 -0.486
CT2 C12 C CT 0.000 -4.819 1.426 0.049
CT2 C23 C CH2 0.000 -5.672 2.077 -1.068
CT2 H231 H H 0.000 -6.498 2.673 -0.674
CT2 H232 H H 0.000 -6.059 1.347 -1.782
CT2 C22 C CH2 0.000 -4.655 3.006 -1.777
CT2 H221 H H 0.000 -5.147 3.829 -2.300
CT2 H222 H H 0.000 -4.020 2.459 -2.477
CT2 C21 C CH2 0.000 -3.791 3.569 -0.628
CT2 H211 H H 0.000 -4.163 4.543 -0.303
CT2 H212 H H 0.000 -2.748 3.663 -0.936
CT2 C20 C CH2 0.000 -3.896 2.564 0.534
CT2 H202 H H 0.000 -4.330 3.035 1.418
CT2 H201 H H 0.000 -2.915 2.156 0.785
CT2 C13 C CH2 0.000 -5.711 0.937 1.193
CT2 H131 H H 0.000 -6.242 1.787 1.628
CT2 H132 H H 0.000 -5.093 0.464 1.959
CT2 C14 C CR6 0.000 -6.707 -0.061 0.661
CT2 C19 C CR16 0.000 -6.378 -1.402 0.603
CT2 H19 H H 0.000 -5.404 -1.736 0.939
CT2 C18 C CR16 0.000 -7.291 -2.317 0.115
CT2 H18 H H 0.000 -7.033 -3.368 0.068
CT2 C17 C CR16 0.000 -8.535 -1.891 -0.314
CT2 H17 H H 0.000 -9.251 -2.608 -0.696
CT2 C16 C CR16 0.000 -8.864 -0.550 -0.255
CT2 H16 H H 0.000 -9.837 -0.216 -0.594
CT2 C15 C CR16 0.000 -7.953 0.365 0.237
CT2 H15 H H 0.000 -8.214 1.414 0.291
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
CT2 O7 n/a C6 START
CT2 C6 O7 C5 .
CT2 H6 C6 . .
CT2 C5 C6 N8 .
CT2 H5 C5 . .
CT2 C4 C5 C3 .
CT2 H41 C4 . .
CT2 H42 C4 . .
CT2 C3 C4 C2 .
CT2 H31 C3 . .
CT2 H32 C3 . .
CT2 C2 C3 C1 .
CT2 H21 C2 . .
CT2 H22 C2 . .
CT2 C1 C2 H11 .
CT2 H13 C1 . .
CT2 H12 C1 . .
CT2 H11 C1 . .
CT2 N8 C5 C9 .
CT2 HN8 N8 . .
CT2 C9 N8 O11 .
CT2 O10 C9 . .
CT2 O11 C9 C12 .
CT2 C12 O11 C13 .
CT2 C23 C12 C22 .
CT2 H231 C23 . .
CT2 H232 C23 . .
CT2 C22 C23 C21 .
CT2 H221 C22 . .
CT2 H222 C22 . .
CT2 C21 C22 C20 .
CT2 H211 C21 . .
CT2 H212 C21 . .
CT2 C20 C21 H201 .
CT2 H202 C20 . .
CT2 H201 C20 . .
CT2 C13 C12 C14 .
CT2 H131 C13 . .
CT2 H132 C13 . .
CT2 C14 C13 C19 .
CT2 C19 C14 C18 .
CT2 H19 C19 . .
CT2 C18 C19 C17 .
CT2 H18 C18 . .
CT2 C17 C18 C16 .
CT2 H17 C17 . .
CT2 C16 C17 C15 .
CT2 H16 C16 . .
CT2 C15 C16 H15 .
CT2 H15 C15 . END
CT2 C12 C20 . ADD
CT2 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
CT2 C1 C2 single 1.513 0.020
CT2 H11 C1 single 1.059 0.020
CT2 H12 C1 single 1.059 0.020
CT2 H13 C1 single 1.059 0.020
CT2 C2 C3 single 1.524 0.020
CT2 H21 C2 single 1.092 0.020
CT2 H22 C2 single 1.092 0.020
CT2 C3 C4 single 1.524 0.020
CT2 H31 C3 single 1.092 0.020
CT2 H32 C3 single 1.092 0.020
CT2 C4 C5 single 1.524 0.020
CT2 H41 C4 single 1.092 0.020
CT2 H42 C4 single 1.092 0.020
CT2 N8 C5 single 1.450 0.020
CT2 C5 C6 single 1.510 0.020
CT2 H5 C5 single 1.099 0.020
CT2 C9 N8 single 1.330 0.020
CT2 HN8 N8 single 1.010 0.020
CT2 O10 C9 double 1.220 0.020
CT2 O11 C9 single 1.454 0.020
CT2 C12 O11 single 1.426 0.020
CT2 C13 C12 single 1.524 0.020
CT2 C12 C20 single 1.524 0.020
CT2 C23 C12 single 1.524 0.020
CT2 C14 C13 single 1.511 0.020
CT2 H131 C13 single 1.092 0.020
CT2 H132 C13 single 1.092 0.020
CT2 C14 C15 single 1.390 0.020
CT2 C19 C14 double 1.390 0.020
CT2 C15 C16 double 1.390 0.020
CT2 H15 C15 single 1.083 0.020
CT2 C16 C17 single 1.390 0.020
CT2 H16 C16 single 1.083 0.020
CT2 C17 C18 double 1.390 0.020
CT2 H17 C17 single 1.083 0.020
CT2 C18 C19 single 1.390 0.020
CT2 H18 C18 single 1.083 0.020
CT2 H19 C19 single 1.083 0.020
CT2 C20 C21 single 1.524 0.020
CT2 H201 C20 single 1.092 0.020
CT2 H202 C20 single 1.092 0.020
CT2 C21 C22 single 1.524 0.020
CT2 H211 C21 single 1.092 0.020
CT2 H212 C21 single 1.092 0.020
CT2 C22 C23 single 1.524 0.020
CT2 H221 C22 single 1.092 0.020
CT2 H222 C22 single 1.092 0.020
CT2 H231 C23 single 1.092 0.020
CT2 H232 C23 single 1.092 0.020
CT2 C6 O7 double 1.220 0.020
CT2 H6 C6 single 1.077 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
CT2 O7 C6 H6 123.000 3.000
CT2 O7 C6 C5 120.500 3.000
CT2 H6 C6 C5 120.000 3.000
CT2 C6 C5 H5 108.810 3.000
CT2 C6 C5 C4 109.470 3.000
CT2 C6 C5 N8 111.600 3.000
CT2 H5 C5 C4 108.340 3.000
CT2 H5 C5 N8 108.550 3.000
CT2 C4 C5 N8 110.000 3.000
CT2 C5 C4 H41 109.470 3.000
CT2 C5 C4 H42 109.470 3.000
CT2 C5 C4 C3 111.000 3.000
CT2 H41 C4 H42 107.900 3.000
CT2 H41 C4 C3 109.470 3.000
CT2 H42 C4 C3 109.470 3.000
CT2 C4 C3 H31 109.470 3.000
CT2 C4 C3 H32 109.470 3.000
CT2 C4 C3 C2 111.000 3.000
CT2 H31 C3 H32 107.900 3.000
CT2 H31 C3 C2 109.470 3.000
CT2 H32 C3 C2 109.470 3.000
CT2 C3 C2 H21 109.470 3.000
CT2 C3 C2 H22 109.470 3.000
CT2 C3 C2 C1 111.000 3.000
CT2 H21 C2 H22 107.900 3.000
CT2 H21 C2 C1 109.470 3.000
CT2 H22 C2 C1 109.470 3.000
CT2 C2 C1 H13 109.470 3.000
CT2 C2 C1 H12 109.470 3.000
CT2 C2 C1 H11 109.470 3.000
CT2 H13 C1 H12 109.470 3.000
CT2 H13 C1 H11 109.470 3.000
CT2 H12 C1 H11 109.470 3.000
CT2 C5 N8 HN8 118.500 3.000
CT2 C5 N8 C9 121.500 3.000
CT2 HN8 N8 C9 120.000 3.000
CT2 N8 C9 O10 123.000 3.000
CT2 N8 C9 O11 118.000 3.000
CT2 O10 C9 O11 119.000 3.000
CT2 C9 O11 C12 120.000 3.000
CT2 O11 C12 C23 109.470 3.000
CT2 O11 C12 C13 109.470 3.000
CT2 O11 C12 C20 109.470 3.000
CT2 C23 C12 C13 111.000 3.000
CT2 C23 C12 C20 111.000 3.000
CT2 C13 C12 C20 111.000 3.000
CT2 C12 C23 H231 109.470 3.000
CT2 C12 C23 H232 109.470 3.000
CT2 C12 C23 C22 111.000 3.000
CT2 H231 C23 H232 107.900 3.000
CT2 H231 C23 C22 109.470 3.000
CT2 H232 C23 C22 109.470 3.000
CT2 C23 C22 H221 109.470 3.000
CT2 C23 C22 H222 109.470 3.000
CT2 C23 C22 C21 111.000 3.000
CT2 H221 C22 H222 107.900 3.000
CT2 H221 C22 C21 109.470 3.000
CT2 H222 C22 C21 109.470 3.000
CT2 C22 C21 H211 109.470 3.000
CT2 C22 C21 H212 109.470 3.000
CT2 C22 C21 C20 111.000 3.000
CT2 H211 C21 H212 107.900 3.000
CT2 H211 C21 C20 109.470 3.000
CT2 H212 C21 C20 109.470 3.000
CT2 C21 C20 H202 109.470 3.000
CT2 C21 C20 H201 109.470 3.000
CT2 C21 C20 C12 111.000 3.000
CT2 H202 C20 H201 107.900 3.000
CT2 H202 C20 C12 109.470 3.000
CT2 H201 C20 C12 109.470 3.000
CT2 C12 C13 H131 109.470 3.000
CT2 C12 C13 H132 109.470 3.000
CT2 C12 C13 C14 109.470 3.000
CT2 H131 C13 H132 107.900 3.000
CT2 H131 C13 C14 109.470 3.000
CT2 H132 C13 C14 109.470 3.000
CT2 C13 C14 C19 120.000 3.000
CT2 C13 C14 C15 120.000 3.000
CT2 C19 C14 C15 120.000 3.000
CT2 C14 C19 H19 120.000 3.000
CT2 C14 C19 C18 120.000 3.000
CT2 H19 C19 C18 120.000 3.000
CT2 C19 C18 H18 120.000 3.000
CT2 C19 C18 C17 120.000 3.000
CT2 H18 C18 C17 120.000 3.000
CT2 C18 C17 H17 120.000 3.000
CT2 C18 C17 C16 120.000 3.000
CT2 H17 C17 C16 120.000 3.000
CT2 C17 C16 H16 120.000 3.000
CT2 C17 C16 C15 120.000 3.000
CT2 H16 C16 C15 120.000 3.000
CT2 C16 C15 H15 120.000 3.000
CT2 C16 C15 C14 120.000 3.000
CT2 H15 C15 C14 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
CT2 var_1 O7 C6 C5 N8 -0.040 20.000 1
CT2 var_2 C6 C5 C4 C3 174.958 20.000 3
CT2 var_3 C5 C4 C3 C2 180.000 20.000 3
CT2 var_4 C4 C3 C2 C1 179.999 20.000 3
CT2 var_5 C3 C2 C1 H11 -179.998 20.000 3
CT2 var_6 C6 C5 N8 C9 -84.938 20.000 3
CT2 CONST_1 C5 N8 C9 O11 180.000 0.000 0
CT2 var_7 N8 C9 O11 C12 -174.837 20.000 1
CT2 var_8 C9 O11 C12 C13 -65.092 20.000 1
CT2 var_9 O11 C12 C20 C21 90.000 20.000 1
CT2 var_10 O11 C12 C23 C22 -90.000 20.000 1
CT2 var_11 C12 C23 C22 C21 -30.000 20.000 3
CT2 var_12 C23 C22 C21 C20 30.000 20.000 3
CT2 var_13 C22 C21 C20 C12 0.000 20.000 3
CT2 var_14 O11 C12 C13 C14 -63.820 20.000 1
CT2 var_15 C12 C13 C14 C19 88.122 20.000 2
CT2 CONST_2 C13 C14 C15 C16 180.000 0.000 0
CT2 CONST_3 C13 C14 C19 C18 180.000 0.000 0
CT2 CONST_4 C14 C19 C18 C17 0.000 0.000 0
CT2 CONST_5 C19 C18 C17 C16 0.000 0.000 0
CT2 CONST_6 C18 C17 C16 C15 0.000 0.000 0
CT2 CONST_7 C17 C16 C15 C14 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
CT2 chir_01 C5 C4 N8 C6 positiv
CT2 chir_02 C12 O11 C13 C20 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
CT2 plan-1 N8 0.020
CT2 plan-1 C5 0.020
CT2 plan-1 C9 0.020
CT2 plan-1 HN8 0.020
CT2 plan-2 C9 0.020
CT2 plan-2 N8 0.020
CT2 plan-2 O10 0.020
CT2 plan-2 O11 0.020
CT2 plan-2 HN8 0.020
CT2 plan-3 C14 0.020
CT2 plan-3 C13 0.020
CT2 plan-3 C15 0.020
CT2 plan-3 C19 0.020
CT2 plan-3 C16 0.020
CT2 plan-3 C17 0.020
CT2 plan-3 C18 0.020
CT2 plan-3 H15 0.020
CT2 plan-3 H16 0.020
CT2 plan-3 H17 0.020
CT2 plan-3 H18 0.020
CT2 plan-3 H19 0.020
CT2 plan-4 C6 0.020
CT2 plan-4 C5 0.020
CT2 plan-4 O7 0.020
CT2 plan-4 H6 0.020
# ------------------------------------------------------
|
