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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
331 331 '"(2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL' non-polymer 70 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_331
#
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
331 O34 O OC -0.500 0.000 0.000 0.000
331 C30 C C 0.000 0.359 -0.088 -1.195
331 O33 O OC -0.500 0.554 -1.212 -1.707
331 C29 C CT 0.000 0.559 1.160 -2.016
331 C32 C CH3 0.000 -0.236 1.045 -3.318
331 H67 H H 0.000 0.220 0.327 -3.950
331 H66 H H 0.000 -1.229 0.743 -3.102
331 H65 H H 0.000 -0.253 1.984 -3.808
331 C31 C CH2 0.000 2.045 1.325 -2.339
331 H63 H H 0.000 2.189 2.229 -2.935
331 H64 H H 0.000 2.393 0.458 -2.905
331 C35 C CH3 0.000 2.841 1.439 -1.038
331 H71 H H 0.000 2.505 2.280 -0.486
331 H70 H H 0.000 2.703 0.563 -0.458
331 H69 H H 0.000 3.871 1.555 -1.259
331 O27 O O2 0.000 0.103 2.293 -1.278
331 C25 C CR6 0.000 -1.243 2.156 -1.138
331 C22 C CR16 0.000 -1.771 1.659 0.044
331 H54 H H 0.000 -1.113 1.377 0.856
331 C19 C CR16 0.000 -3.138 1.526 0.185
331 H50 H H 0.000 -3.552 1.145 1.111
331 C23 C CR16 0.000 -2.088 2.513 -2.177
331 H55 H H 0.000 -1.678 2.901 -3.101
331 C20 C CR16 0.000 -3.456 2.373 -2.033
331 H51 H H 0.000 -4.116 2.651 -2.845
331 C17 C CR6 0.000 -3.980 1.877 -0.855
331 C15 C CH2 0.000 -5.471 1.725 -0.699
331 H44 H H 0.000 -5.978 2.484 -1.298
331 H45 H H 0.000 -5.742 1.850 0.351
331 C12 C CH2 0.000 -5.893 0.333 -1.174
331 H40 H H 0.000 -5.385 -0.425 -0.575
331 H41 H H 0.000 -5.621 0.209 -2.224
331 N9 N N 0.000 -7.343 0.185 -1.023
331 C13 C CH2 0.000 -8.235 0.562 -2.122
331 H42 H H 0.000 -7.781 1.372 -2.697
331 H43 H H 0.000 -9.191 0.898 -1.714
331 C16 C CH2 0.000 -8.464 -0.645 -3.032
331 H46 H H 0.000 -8.916 -1.454 -2.454
331 H47 H H 0.000 -7.507 -0.980 -3.437
331 C18 C CH2 0.000 -9.397 -0.252 -4.179
331 H48 H H 0.000 -8.943 0.558 -4.755
331 H49 H H 0.000 -10.352 0.084 -3.772
331 C21 C CH2 0.000 -9.625 -1.460 -5.088
331 H52 H H 0.000 -10.077 -2.268 -4.510
331 H53 H H 0.000 -8.668 -1.795 -5.493
331 C24 C CH2 0.000 -10.557 -1.067 -6.236
331 H56 H H 0.000 -10.104 -0.257 -6.811
331 H57 H H 0.000 -11.513 -0.731 -5.828
331 C26 C CH2 0.000 -10.786 -2.275 -7.145
331 H58 H H 0.000 -11.239 -3.083 -6.568
331 H59 H H 0.000 -9.829 -2.610 -7.551
331 C28 C CH3 0.000 -11.718 -1.880 -8.293
331 H62 H H 0.000 -12.647 -1.553 -7.902
331 H61 H H 0.000 -11.279 -1.095 -8.855
331 H60 H H 0.000 -11.879 -2.716 -8.925
331 C5 C C 0.000 -7.855 -0.298 0.125
331 O10 O O 0.000 -7.114 -0.611 1.037
331 N2 N NH1 0.000 -9.189 -0.435 0.263
331 H36 H H 0.000 -9.799 -0.250 -0.520
331 C1 C CR6 0.000 -9.728 -0.832 1.494
331 C4 C CR16 0.000 -8.996 -0.665 2.661
331 H37 H H 0.000 -8.006 -0.228 2.621
331 C8 C CR16 0.000 -9.530 -1.056 3.873
331 H39 H H 0.000 -8.958 -0.924 4.783
331 C11 C CR6 0.000 -10.796 -1.616 3.926
331 F14 F F 0.000 -11.315 -1.998 5.113
331 C6 C CR16 0.000 -11.530 -1.784 2.764
331 H38 H H 0.000 -12.518 -2.226 2.807
331 C3 C CR6 0.000 -11.001 -1.388 1.549
331 F7 F F 0.000 -11.717 -1.552 0.415
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
331 O34 n/a C30 START
331 C30 O34 C29 .
331 O33 C30 . .
331 C29 C30 O27 .
331 C32 C29 H65 .
331 H67 C32 . .
331 H66 C32 . .
331 H65 C32 . .
331 C31 C29 C35 .
331 H63 C31 . .
331 H64 C31 . .
331 C35 C31 H69 .
331 H71 C35 . .
331 H70 C35 . .
331 H69 C35 . .
331 O27 C29 C25 .
331 C25 O27 C23 .
331 C22 C25 C19 .
331 H54 C22 . .
331 C19 C22 H50 .
331 H50 C19 . .
331 C23 C25 C20 .
331 H55 C23 . .
331 C20 C23 C17 .
331 H51 C20 . .
331 C17 C20 C15 .
331 C15 C17 C12 .
331 H44 C15 . .
331 H45 C15 . .
331 C12 C15 N9 .
331 H40 C12 . .
331 H41 C12 . .
331 N9 C12 C5 .
331 C13 N9 C16 .
331 H42 C13 . .
331 H43 C13 . .
331 C16 C13 C18 .
331 H46 C16 . .
331 H47 C16 . .
331 C18 C16 C21 .
331 H48 C18 . .
331 H49 C18 . .
331 C21 C18 C24 .
331 H52 C21 . .
331 H53 C21 . .
331 C24 C21 C26 .
331 H56 C24 . .
331 H57 C24 . .
331 C26 C24 C28 .
331 H58 C26 . .
331 H59 C26 . .
331 C28 C26 H60 .
331 H62 C28 . .
331 H61 C28 . .
331 H60 C28 . .
331 C5 N9 N2 .
331 O10 C5 . .
331 N2 C5 C1 .
331 H36 N2 . .
331 C1 N2 C4 .
331 C4 C1 C8 .
331 H37 C4 . .
331 C8 C4 C11 .
331 H39 C8 . .
331 C11 C8 C6 .
331 F14 C11 . .
331 C6 C11 C3 .
331 H38 C6 . .
331 C3 C6 F7 .
331 F7 C3 . END
331 C1 C3 . ADD
331 C17 C19 . 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
331 C1 N2 single 1.350 0.020
331 C1 C3 single 1.487 0.020
331 C4 C1 double 1.390 0.020
331 N2 C5 single 1.330 0.020
331 H36 N2 single 1.010 0.020
331 C3 C6 double 1.390 0.020
331 F7 C3 single 1.345 0.020
331 C8 C4 single 1.390 0.020
331 H37 C4 single 1.083 0.020
331 C5 N9 single 1.330 0.020
331 O10 C5 double 1.220 0.020
331 C6 C11 single 1.390 0.020
331 H38 C6 single 1.083 0.020
331 C11 C8 double 1.390 0.020
331 H39 C8 single 1.083 0.020
331 N9 C12 single 1.455 0.020
331 C13 N9 single 1.455 0.020
331 F14 C11 single 1.345 0.020
331 C12 C15 single 1.524 0.020
331 H40 C12 single 1.092 0.020
331 H41 C12 single 1.092 0.020
331 C16 C13 single 1.524 0.020
331 H42 C13 single 1.092 0.020
331 H43 C13 single 1.092 0.020
331 C15 C17 single 1.511 0.020
331 H44 C15 single 1.092 0.020
331 H45 C15 single 1.092 0.020
331 C18 C16 single 1.524 0.020
331 H46 C16 single 1.092 0.020
331 H47 C16 single 1.092 0.020
331 C17 C19 single 1.390 0.020
331 C17 C20 double 1.390 0.020
331 C21 C18 single 1.524 0.020
331 H48 C18 single 1.092 0.020
331 H49 C18 single 1.092 0.020
331 C19 C22 double 1.390 0.020
331 H50 C19 single 1.083 0.020
331 C20 C23 single 1.390 0.020
331 H51 C20 single 1.083 0.020
331 C24 C21 single 1.524 0.020
331 H52 C21 single 1.092 0.020
331 H53 C21 single 1.092 0.020
331 C22 C25 single 1.390 0.020
331 H54 C22 single 1.083 0.020
331 C23 C25 double 1.390 0.020
331 H55 C23 single 1.083 0.020
331 C26 C24 single 1.524 0.020
331 H56 C24 single 1.092 0.020
331 H57 C24 single 1.092 0.020
331 C25 O27 single 1.370 0.020
331 C28 C26 single 1.513 0.020
331 H58 C26 single 1.092 0.020
331 H59 C26 single 1.092 0.020
331 O27 C29 single 1.426 0.020
331 H60 C28 single 1.059 0.020
331 H61 C28 single 1.059 0.020
331 H62 C28 single 1.059 0.020
331 C29 C30 single 1.507 0.020
331 C31 C29 single 1.524 0.020
331 C32 C29 single 1.524 0.020
331 O33 C30 deloc 1.250 0.020
331 C30 O34 deloc 1.250 0.020
331 C35 C31 single 1.513 0.020
331 H63 C31 single 1.092 0.020
331 H64 C31 single 1.092 0.020
331 H65 C32 single 1.059 0.020
331 H66 C32 single 1.059 0.020
331 H67 C32 single 1.059 0.020
331 H69 C35 single 1.059 0.020
331 H70 C35 single 1.059 0.020
331 H71 C35 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
331 O34 C30 O33 123.000 3.000
331 O34 C30 C29 118.500 3.000
331 O33 C30 C29 118.500 3.000
331 C30 C29 C32 109.470 3.000
331 C30 C29 C31 109.470 3.000
331 C30 C29 O27 109.470 3.000
331 C32 C29 C31 111.000 3.000
331 C32 C29 O27 109.470 3.000
331 C31 C29 O27 109.470 3.000
331 C29 C32 H67 109.470 3.000
331 C29 C32 H66 109.470 3.000
331 C29 C32 H65 109.470 3.000
331 H67 C32 H66 109.470 3.000
331 H67 C32 H65 109.470 3.000
331 H66 C32 H65 109.470 3.000
331 C29 C31 H63 109.470 3.000
331 C29 C31 H64 109.470 3.000
331 C29 C31 C35 111.000 3.000
331 H63 C31 H64 107.900 3.000
331 H63 C31 C35 109.470 3.000
331 H64 C31 C35 109.470 3.000
331 C31 C35 H71 109.470 3.000
331 C31 C35 H70 109.470 3.000
331 C31 C35 H69 109.470 3.000
331 H71 C35 H70 109.470 3.000
331 H71 C35 H69 109.470 3.000
331 H70 C35 H69 109.470 3.000
331 C29 O27 C25 120.000 3.000
331 O27 C25 C22 120.000 3.000
331 O27 C25 C23 120.000 3.000
331 C22 C25 C23 120.000 3.000
331 C25 C22 H54 120.000 3.000
331 C25 C22 C19 120.000 3.000
331 H54 C22 C19 120.000 3.000
331 C22 C19 H50 120.000 3.000
331 C22 C19 C17 120.000 3.000
331 H50 C19 C17 120.000 3.000
331 C25 C23 H55 120.000 3.000
331 C25 C23 C20 120.000 3.000
331 H55 C23 C20 120.000 3.000
331 C23 C20 H51 120.000 3.000
331 C23 C20 C17 120.000 3.000
331 H51 C20 C17 120.000 3.000
331 C20 C17 C15 120.000 3.000
331 C20 C17 C19 120.000 3.000
331 C15 C17 C19 120.000 3.000
331 C17 C15 H44 109.470 3.000
331 C17 C15 H45 109.470 3.000
331 C17 C15 C12 109.470 3.000
331 H44 C15 H45 107.900 3.000
331 H44 C15 C12 109.470 3.000
331 H45 C15 C12 109.470 3.000
331 C15 C12 H40 109.470 3.000
331 C15 C12 H41 109.470 3.000
331 C15 C12 N9 105.000 3.000
331 H40 C12 H41 107.900 3.000
331 H40 C12 N9 109.470 3.000
331 H41 C12 N9 109.470 3.000
331 C12 N9 C13 120.000 3.000
331 C12 N9 C5 127.000 3.000
331 C13 N9 C5 127.000 3.000
331 N9 C13 H42 109.470 3.000
331 N9 C13 H43 109.470 3.000
331 N9 C13 C16 105.000 3.000
331 H42 C13 H43 107.900 3.000
331 H42 C13 C16 109.470 3.000
331 H43 C13 C16 109.470 3.000
331 C13 C16 H46 109.470 3.000
331 C13 C16 H47 109.470 3.000
331 C13 C16 C18 111.000 3.000
331 H46 C16 H47 107.900 3.000
331 H46 C16 C18 109.470 3.000
331 H47 C16 C18 109.470 3.000
331 C16 C18 H48 109.470 3.000
331 C16 C18 H49 109.470 3.000
331 C16 C18 C21 111.000 3.000
331 H48 C18 H49 107.900 3.000
331 H48 C18 C21 109.470 3.000
331 H49 C18 C21 109.470 3.000
331 C18 C21 H52 109.470 3.000
331 C18 C21 H53 109.470 3.000
331 C18 C21 C24 111.000 3.000
331 H52 C21 H53 107.900 3.000
331 H52 C21 C24 109.470 3.000
331 H53 C21 C24 109.470 3.000
331 C21 C24 H56 109.470 3.000
331 C21 C24 H57 109.470 3.000
331 C21 C24 C26 111.000 3.000
331 H56 C24 H57 107.900 3.000
331 H56 C24 C26 109.470 3.000
331 H57 C24 C26 109.470 3.000
331 C24 C26 H58 109.470 3.000
331 C24 C26 H59 109.470 3.000
331 C24 C26 C28 111.000 3.000
331 H58 C26 H59 107.900 3.000
331 H58 C26 C28 109.470 3.000
331 H59 C26 C28 109.470 3.000
331 C26 C28 H62 109.470 3.000
331 C26 C28 H61 109.470 3.000
331 C26 C28 H60 109.470 3.000
331 H62 C28 H61 109.470 3.000
331 H62 C28 H60 109.470 3.000
331 H61 C28 H60 109.470 3.000
331 N9 C5 O10 123.000 3.000
331 N9 C5 N2 120.000 3.000
331 O10 C5 N2 123.000 3.000
331 C5 N2 H36 120.000 3.000
331 C5 N2 C1 120.000 3.000
331 H36 N2 C1 120.000 3.000
331 N2 C1 C4 120.000 3.000
331 N2 C1 C3 120.000 3.000
331 C4 C1 C3 120.000 3.000
331 C1 C4 H37 120.000 3.000
331 C1 C4 C8 120.000 3.000
331 H37 C4 C8 120.000 3.000
331 C4 C8 H39 120.000 3.000
331 C4 C8 C11 120.000 3.000
331 H39 C8 C11 120.000 3.000
331 C8 C11 F14 120.000 3.000
331 C8 C11 C6 120.000 3.000
331 F14 C11 C6 120.000 3.000
331 C11 C6 H38 120.000 3.000
331 C11 C6 C3 120.000 3.000
331 H38 C6 C3 120.000 3.000
331 C6 C3 F7 120.000 3.000
331 C6 C3 C1 120.000 3.000
331 F7 C3 C1 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
331 var_1 O34 C30 C29 O27 -7.982 20.000 1
331 var_2 C30 C29 C32 H65 169.065 20.000 1
331 var_3 C30 C29 C31 C35 -60.008 20.000 1
331 var_4 C29 C31 C35 H69 -179.961 20.000 3
331 var_5 C30 C29 O27 C25 -66.019 20.000 1
331 var_6 C29 O27 C25 C23 -80.742 20.000 1
331 CONST_1 O27 C25 C22 C19 180.000 0.000 0
331 CONST_2 C25 C22 C19 C17 0.000 0.000 0
331 CONST_3 O27 C25 C23 C20 180.000 0.000 0
331 CONST_4 C25 C23 C20 C17 0.000 0.000 0
331 CONST_5 C23 C20 C17 C15 180.000 0.000 0
331 CONST_6 C20 C17 C19 C22 0.000 0.000 0
331 var_7 C20 C17 C15 C12 89.999 20.000 2
331 var_8 C17 C15 C12 N9 179.999 20.000 3
331 var_9 C15 C12 N9 C5 -90.042 20.000 1
331 var_10 C12 N9 C13 C16 89.946 20.000 1
331 var_11 N9 C13 C16 C18 179.990 20.000 3
331 var_12 C13 C16 C18 C21 -179.978 20.000 3
331 var_13 C16 C18 C21 C24 180.000 20.000 3
331 var_14 C18 C21 C24 C26 179.981 20.000 3
331 var_15 C21 C24 C26 C28 -179.962 20.000 3
331 var_16 C24 C26 C28 H60 -179.958 20.000 3
331 CONST_7 C12 N9 C5 N2 180.000 0.000 0
331 CONST_8 N9 C5 N2 C1 180.000 0.000 0
331 var_17 C5 N2 C1 C4 21.239 20.000 1
331 CONST_9 N2 C1 C3 C6 180.000 0.000 0
331 CONST_10 N2 C1 C4 C8 180.000 0.000 0
331 CONST_11 C1 C4 C8 C11 0.000 0.000 0
331 CONST_12 C4 C8 C11 C6 0.000 0.000 0
331 CONST_13 C8 C11 C6 C3 0.000 0.000 0
331 CONST_14 C11 C6 C3 F7 180.000 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
331 chir_01 C29 O27 C30 C31 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
331 plan-1 C1 0.020
331 plan-1 N2 0.020
331 plan-1 C3 0.020
331 plan-1 C4 0.020
331 plan-1 C6 0.020
331 plan-1 C8 0.020
331 plan-1 C11 0.020
331 plan-1 F7 0.020
331 plan-1 H37 0.020
331 plan-1 H38 0.020
331 plan-1 H39 0.020
331 plan-1 F14 0.020
331 plan-1 H36 0.020
331 plan-2 N2 0.020
331 plan-2 C1 0.020
331 plan-2 C5 0.020
331 plan-2 H36 0.020
331 plan-3 C5 0.020
331 plan-3 N2 0.020
331 plan-3 N9 0.020
331 plan-3 O10 0.020
331 plan-3 H36 0.020
331 plan-4 N9 0.020
331 plan-4 C5 0.020
331 plan-4 C12 0.020
331 plan-4 C13 0.020
331 plan-5 C17 0.020
331 plan-5 C15 0.020
331 plan-5 C19 0.020
331 plan-5 C20 0.020
331 plan-5 C22 0.020
331 plan-5 C23 0.020
331 plan-5 C25 0.020
331 plan-5 H50 0.020
331 plan-5 H51 0.020
331 plan-5 H54 0.020
331 plan-5 H55 0.020
331 plan-5 O27 0.020
331 plan-6 C30 0.020
331 plan-6 C29 0.020
331 plan-6 O33 0.020
331 plan-6 O34 0.020
# ------------------------------------------------------
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