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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
2FR 2FR '3-[3-(3-methyl-6-{[(1S)-1-phenylethy' non-polymer 55 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FR
#
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
2FR O22 O O 0.000 0.000 0.000 0.000
2FR C20 C C 0.000 -0.408 -0.458 -1.047
2FR N21 N NH2 0.000 0.447 -1.058 -1.898
2FR HN2A H H 0.000 0.111 -1.442 -2.773
2FR HN21 H H 0.000 1.430 -1.130 -1.668
2FR C19 C CH2 0.000 -1.871 -0.355 -1.394
2FR H19 H H 0.000 -2.285 -1.357 -1.522
2FR H19A H H 0.000 -1.985 0.206 -2.324
2FR C18 C CH2 0.000 -2.614 0.366 -0.268
2FR H18 H H 0.000 -2.198 1.367 -0.141
2FR H18A H H 0.000 -2.497 -0.196 0.662
2FR C16 C CR6 0.000 -4.077 0.468 -0.615
2FR C15 C CR16 0.000 -4.547 1.568 -1.309
2FR H15 H H 0.000 -3.861 2.353 -1.605
2FR C14 C CR16 0.000 -5.888 1.669 -1.626
2FR H14 H H 0.000 -6.252 2.532 -2.170
2FR C13 C CR16 0.000 -6.765 0.669 -1.249
2FR H13 H H 0.000 -7.816 0.748 -1.498
2FR C12 C CR6 0.000 -6.296 -0.436 -0.552
2FR C17 C CR16 0.000 -4.947 -0.535 -0.236
2FR H17 H H 0.000 -4.578 -1.396 0.306
2FR N8 N NR5 0.000 -7.182 -1.451 -0.170
2FR N9 N NRD5 0.000 -6.880 -2.817 -0.122
2FR C10 C CR5 0.000 -7.922 -3.493 0.271
2FR C11 C CH3 0.000 -7.995 -4.988 0.449
2FR H11B H H 0.000 -7.038 -5.359 0.713
2FR H11A H H 0.000 -8.687 -5.219 1.216
2FR H11 H H 0.000 -8.309 -5.437 -0.457
2FR C4 C CR56 0.000 -8.482 -1.267 0.214
2FR C3 C CR16 0.000 -9.316 -0.163 0.362
2FR H3 H H 0.000 -8.954 0.835 0.146
2FR C2 C CR6 0.000 -10.618 -0.362 0.790
2FR N1 N NRD6 0.000 -11.076 -1.579 1.061
2FR C6 C CR16 0.000 -10.329 -2.655 0.938
2FR H6 H H 0.000 -10.743 -3.628 1.169
2FR C5 C CR56 0.000 -9.005 -2.546 0.512
2FR N7 N NH1 0.000 -11.462 0.735 0.941
2FR HN7 H H 0.000 -12.413 0.601 1.254
2FR C23 C CH1 0.000 -10.970 2.083 0.647
2FR H23 H H 0.000 -9.912 2.157 0.933
2FR C24 C CH3 0.000 -11.115 2.362 -0.851
2FR H24B H H 0.000 -10.550 1.654 -1.400
2FR H24A H H 0.000 -12.135 2.290 -1.128
2FR H24 H H 0.000 -10.760 3.337 -1.065
2FR C25 C CR6 0.000 -11.774 3.091 1.426
2FR C26 C CR16 0.000 -13.140 2.930 1.563
2FR H26 H H 0.000 -13.633 2.078 1.110
2FR C27 C CR16 0.000 -13.877 3.856 2.276
2FR H27 H H 0.000 -14.948 3.731 2.382
2FR C28 C CR16 0.000 -13.248 4.942 2.856
2FR H28 H H 0.000 -13.825 5.667 3.417
2FR C29 C CR16 0.000 -11.882 5.104 2.720
2FR H29 H H 0.000 -11.389 5.955 3.173
2FR C30 C CR16 0.000 -11.144 4.179 2.005
2FR H30 H H 0.000 -10.074 4.305 1.898
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
2FR O22 n/a C20 START
2FR C20 O22 C19 .
2FR N21 C20 HN21 .
2FR HN2A N21 . .
2FR HN21 N21 . .
2FR C19 C20 C18 .
2FR H19 C19 . .
2FR H19A C19 . .
2FR C18 C19 C16 .
2FR H18 C18 . .
2FR H18A C18 . .
2FR C16 C18 C15 .
2FR C15 C16 C14 .
2FR H15 C15 . .
2FR C14 C15 C13 .
2FR H14 C14 . .
2FR C13 C14 C12 .
2FR H13 C13 . .
2FR C12 C13 N8 .
2FR C17 C12 H17 .
2FR H17 C17 . .
2FR N8 C12 C4 .
2FR N9 N8 C10 .
2FR C10 N9 C11 .
2FR C11 C10 H11 .
2FR H11B C11 . .
2FR H11A C11 . .
2FR H11 C11 . .
2FR C4 N8 C3 .
2FR C3 C4 C2 .
2FR H3 C3 . .
2FR C2 C3 N7 .
2FR N1 C2 C6 .
2FR C6 N1 C5 .
2FR H6 C6 . .
2FR C5 C6 . .
2FR N7 C2 C23 .
2FR HN7 N7 . .
2FR C23 N7 C25 .
2FR H23 C23 . .
2FR C24 C23 H24 .
2FR H24B C24 . .
2FR H24A C24 . .
2FR H24 C24 . .
2FR C25 C23 C26 .
2FR C26 C25 C27 .
2FR H26 C26 . .
2FR C27 C26 C28 .
2FR H27 C27 . .
2FR C28 C27 C29 .
2FR H28 C28 . .
2FR C29 C28 C30 .
2FR H29 C29 . .
2FR C30 C29 H30 .
2FR H30 C30 . END
2FR C30 C25 . ADD
2FR C16 C17 . ADD
2FR C10 C5 . ADD
2FR C4 C5 . 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
2FR C30 C25 double 1.390 0.020
2FR C30 C29 single 1.390 0.020
2FR C28 C27 single 1.390 0.020
2FR C29 C28 double 1.390 0.020
2FR C27 C26 double 1.390 0.020
2FR C26 C25 single 1.390 0.020
2FR C24 C23 single 1.524 0.020
2FR C23 N7 single 1.450 0.020
2FR C25 C23 single 1.480 0.020
2FR N21 C20 single 1.332 0.020
2FR C16 C17 double 1.390 0.020
2FR C15 C16 single 1.390 0.020
2FR C16 C18 single 1.511 0.020
2FR C17 C12 single 1.390 0.020
2FR C20 O22 double 1.220 0.020
2FR C19 C20 single 1.510 0.020
2FR C14 C15 double 1.390 0.020
2FR C12 C13 double 1.390 0.020
2FR N8 C12 single 1.337 0.020
2FR C13 C14 single 1.390 0.020
2FR C11 C10 single 1.506 0.020
2FR C10 C5 single 1.490 0.020
2FR C10 N9 double 1.350 0.020
2FR C4 C5 double 1.490 0.020
2FR C3 C4 single 1.390 0.020
2FR C4 N8 single 1.337 0.020
2FR C5 C6 single 1.390 0.020
2FR C6 N1 double 1.337 0.020
2FR C2 C3 double 1.390 0.020
2FR N1 C2 single 1.350 0.020
2FR N7 C2 single 1.350 0.020
2FR C18 C19 single 1.524 0.020
2FR N9 N8 single 1.402 0.020
2FR H30 C30 single 1.083 0.020
2FR H28 C28 single 1.083 0.020
2FR H27 C27 single 1.083 0.020
2FR H26 C26 single 1.083 0.020
2FR H24 C24 single 1.059 0.020
2FR H24A C24 single 1.059 0.020
2FR H24B C24 single 1.059 0.020
2FR H23 C23 single 1.099 0.020
2FR HN21 N21 single 1.010 0.020
2FR HN2A N21 single 1.010 0.020
2FR H17 C17 single 1.083 0.020
2FR H15 C15 single 1.083 0.020
2FR H13 C13 single 1.083 0.020
2FR H14 C14 single 1.083 0.020
2FR H11 C11 single 1.059 0.020
2FR H11A C11 single 1.059 0.020
2FR H11B C11 single 1.059 0.020
2FR H6 C6 single 1.083 0.020
2FR H3 C3 single 1.083 0.020
2FR H19 C19 single 1.092 0.020
2FR H19A C19 single 1.092 0.020
2FR H18 C18 single 1.092 0.020
2FR H18A C18 single 1.092 0.020
2FR HN7 N7 single 1.010 0.020
2FR H29 C29 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
2FR O22 C20 N21 123.000 3.000
2FR O22 C20 C19 120.500 3.000
2FR N21 C20 C19 116.500 3.000
2FR C20 N21 HN2A 120.000 3.000
2FR C20 N21 HN21 120.000 3.000
2FR HN2A N21 HN21 120.000 3.000
2FR C20 C19 H19 109.470 3.000
2FR C20 C19 H19A 109.470 3.000
2FR C20 C19 C18 109.470 3.000
2FR H19 C19 H19A 107.900 3.000
2FR H19 C19 C18 109.470 3.000
2FR H19A C19 C18 109.470 3.000
2FR C19 C18 H18 109.470 3.000
2FR C19 C18 H18A 109.470 3.000
2FR C19 C18 C16 109.470 3.000
2FR H18 C18 H18A 107.900 3.000
2FR H18 C18 C16 109.470 3.000
2FR H18A C18 C16 109.470 3.000
2FR C18 C16 C15 120.000 3.000
2FR C18 C16 C17 120.000 3.000
2FR C15 C16 C17 120.000 3.000
2FR C16 C15 H15 120.000 3.000
2FR C16 C15 C14 120.000 3.000
2FR H15 C15 C14 120.000 3.000
2FR C15 C14 H14 120.000 3.000
2FR C15 C14 C13 120.000 3.000
2FR H14 C14 C13 120.000 3.000
2FR C14 C13 H13 120.000 3.000
2FR C14 C13 C12 120.000 3.000
2FR H13 C13 C12 120.000 3.000
2FR C13 C12 C17 120.000 3.000
2FR C13 C12 N8 132.000 3.000
2FR C17 C12 N8 132.000 3.000
2FR C12 C17 H17 120.000 3.000
2FR C12 C17 C16 120.000 3.000
2FR H17 C17 C16 120.000 3.000
2FR C12 N8 N9 108.000 3.000
2FR C12 N8 C4 108.000 3.000
2FR N9 N8 C4 108.000 3.000
2FR N8 N9 C10 108.000 3.000
2FR N9 C10 C11 126.000 3.000
2FR N9 C10 C5 108.000 3.000
2FR C11 C10 C5 108.000 3.000
2FR C10 C11 H11B 109.470 3.000
2FR C10 C11 H11A 109.470 3.000
2FR C10 C11 H11 109.470 3.000
2FR H11B C11 H11A 109.470 3.000
2FR H11B C11 H11 109.470 3.000
2FR H11A C11 H11 109.470 3.000
2FR N8 C4 C3 132.000 3.000
2FR N8 C4 C5 108.000 3.000
2FR C3 C4 C5 120.000 3.000
2FR C4 C3 H3 120.000 3.000
2FR C4 C3 C2 120.000 3.000
2FR H3 C3 C2 120.000 3.000
2FR C3 C2 N1 120.000 3.000
2FR C3 C2 N7 120.000 3.000
2FR N1 C2 N7 120.000 3.000
2FR C2 N1 C6 120.000 3.000
2FR N1 C6 H6 120.000 3.000
2FR N1 C6 C5 120.000 3.000
2FR H6 C6 C5 120.000 3.000
2FR C6 C5 C10 126.000 3.000
2FR C6 C5 C4 120.000 3.000
2FR C10 C5 C4 108.000 3.000
2FR C2 N7 HN7 120.000 3.000
2FR C2 N7 C23 120.000 3.000
2FR HN7 N7 C23 118.500 3.000
2FR N7 C23 H23 108.550 3.000
2FR N7 C23 C24 110.000 3.000
2FR N7 C23 C25 109.470 3.000
2FR H23 C23 C24 108.340 3.000
2FR H23 C23 C25 109.470 3.000
2FR C24 C23 C25 109.470 3.000
2FR C23 C24 H24B 109.470 3.000
2FR C23 C24 H24A 109.470 3.000
2FR C23 C24 H24 109.470 3.000
2FR H24B C24 H24A 109.470 3.000
2FR H24B C24 H24 109.470 3.000
2FR H24A C24 H24 109.470 3.000
2FR C23 C25 C26 120.000 3.000
2FR C23 C25 C30 120.000 3.000
2FR C26 C25 C30 120.000 3.000
2FR C25 C26 H26 120.000 3.000
2FR C25 C26 C27 120.000 3.000
2FR H26 C26 C27 120.000 3.000
2FR C26 C27 H27 120.000 3.000
2FR C26 C27 C28 120.000 3.000
2FR H27 C27 C28 120.000 3.000
2FR C27 C28 H28 120.000 3.000
2FR C27 C28 C29 120.000 3.000
2FR H28 C28 C29 120.000 3.000
2FR C28 C29 H29 120.000 3.000
2FR C28 C29 C30 120.000 3.000
2FR H29 C29 C30 120.000 3.000
2FR C29 C30 H30 120.000 3.000
2FR C29 C30 C25 120.000 3.000
2FR H30 C30 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
2FR CONST_1 O22 C20 N21 HN21 0.000 0.000 0
2FR var_1 O22 C20 C19 C18 0.031 20.000 3
2FR var_2 C20 C19 C18 C16 -179.964 20.000 3
2FR var_3 C19 C18 C16 C15 -90.266 20.000 2
2FR CONST_2 C18 C16 C17 C12 180.000 0.000 0
2FR CONST_3 C18 C16 C15 C14 180.000 0.000 0
2FR CONST_4 C16 C15 C14 C13 0.000 0.000 0
2FR CONST_5 C15 C14 C13 C12 0.000 0.000 0
2FR CONST_6 C14 C13 C12 N8 180.000 0.000 0
2FR CONST_7 C13 C12 C17 C16 0.000 0.000 0
2FR var_4 C13 C12 N8 C4 -35.005 20.000 1
2FR CONST_8 C12 N8 N9 C10 180.000 0.000 0
2FR CONST_9 N8 N9 C10 C11 180.000 0.000 0
2FR CONST_10 N9 C10 C5 C6 180.000 0.000 0
2FR var_5 N9 C10 C11 H11 -90.237 20.000 1
2FR CONST_11 C12 N8 C4 C3 0.000 0.000 0
2FR CONST_12 N8 C4 C5 C6 180.000 0.000 0
2FR CONST_13 N8 C4 C3 C2 180.000 0.000 0
2FR CONST_14 C4 C3 C2 N7 180.000 0.000 0
2FR CONST_15 C3 C2 N1 C6 0.000 0.000 0
2FR CONST_16 C2 N1 C6 C5 0.000 0.000 0
2FR CONST_17 N1 C6 C5 C10 180.000 0.000 0
2FR var_6 C3 C2 N7 C23 0.051 20.000 1
2FR var_7 C2 N7 C23 C25 -155.044 20.000 3
2FR var_8 N7 C23 C24 H24 179.967 20.000 3
2FR var_9 N7 C23 C25 C26 -40.004 20.000 1
2FR CONST_18 C23 C25 C26 C27 180.000 0.000 0
2FR CONST_19 C25 C26 C27 C28 0.000 0.000 0
2FR CONST_20 C26 C27 C28 C29 0.000 0.000 0
2FR CONST_21 C27 C28 C29 C30 0.000 0.000 0
2FR CONST_22 C28 C29 C30 C25 0.000 0.000 0
2FR CONST_23 C29 C30 C25 C23 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
2FR chir_01 C23 C24 N7 C25 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
2FR plan-1 C30 0.020
2FR plan-1 C25 0.020
2FR plan-1 C29 0.020
2FR plan-1 H30 0.020
2FR plan-1 C28 0.020
2FR plan-1 C27 0.020
2FR plan-1 C26 0.020
2FR plan-1 H28 0.020
2FR plan-1 H27 0.020
2FR plan-1 H26 0.020
2FR plan-1 C23 0.020
2FR plan-1 H29 0.020
2FR plan-2 N21 0.020
2FR plan-2 C20 0.020
2FR plan-2 HN21 0.020
2FR plan-2 HN2A 0.020
2FR plan-3 C16 0.020
2FR plan-3 C17 0.020
2FR plan-3 C15 0.020
2FR plan-3 C18 0.020
2FR plan-3 C12 0.020
2FR plan-3 C13 0.020
2FR plan-3 C14 0.020
2FR plan-3 H17 0.020
2FR plan-3 H15 0.020
2FR plan-3 N8 0.020
2FR plan-3 H13 0.020
2FR plan-3 H14 0.020
2FR plan-4 C20 0.020
2FR plan-4 N21 0.020
2FR plan-4 O22 0.020
2FR plan-4 C19 0.020
2FR plan-4 HN2A 0.020
2FR plan-4 HN21 0.020
2FR plan-5 C10 0.020
2FR plan-5 C11 0.020
2FR plan-5 C5 0.020
2FR plan-5 N9 0.020
2FR plan-5 N8 0.020
2FR plan-5 C4 0.020
2FR plan-5 C6 0.020
2FR plan-5 N1 0.020
2FR plan-5 H6 0.020
2FR plan-5 C12 0.020
2FR plan-5 C2 0.020
2FR plan-5 C3 0.020
2FR plan-5 H3 0.020
2FR plan-5 N7 0.020
2FR plan-5 HN7 0.020
2FR plan-6 N7 0.020
2FR plan-6 C23 0.020
2FR plan-6 C2 0.020
2FR plan-6 HN7 0.020
# ------------------------------------------------------
|
