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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
008 008 '"(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHEN' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_008
#
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
008 O25 O O 0.000 0.000 0.000 0.000
008 C24 C C 0.000 -0.914 -0.635 0.480
008 N26 N NH2 0.000 -1.218 -1.853 -0.012
008 H262 H H 0.000 -1.981 -2.388 0.385
008 H261 H H 0.000 -0.685 -2.241 -0.781
008 C15 C CH1 0.000 -1.711 -0.065 1.624
008 H15 H H 0.000 -1.196 0.817 2.030
008 C16 C CH2 0.000 -1.868 -1.113 2.717
008 H161 H H 0.000 -0.907 -1.243 3.219
008 H162 H H 0.000 -2.168 -2.057 2.257
008 C17 C CR6 0.000 -2.907 -0.690 3.720
008 C23 C CR16 0.000 -2.886 -1.305 4.968
008 H23 H H 0.000 -2.126 -2.043 5.189
008 C22 C CR16 0.000 -3.825 -0.982 5.924
008 H22 H H 0.000 -3.801 -1.465 6.893
008 C21 C CR16 0.000 -4.798 -0.041 5.643
008 H21 H H 0.000 -5.541 0.212 6.389
008 C20 C CR16 0.000 -4.818 0.574 4.409
008 H20 H H 0.000 -5.579 1.312 4.188
008 C18 C CR6 0.000 -3.870 0.254 3.447
008 C19 C CH2 0.000 -3.941 0.972 2.122
008 H192 H H 0.000 -3.631 2.011 2.257
008 H191 H H 0.000 -4.968 0.945 1.751
008 N14 N N 0.000 -3.054 0.318 1.156
008 C12 C C 0.000 -3.453 0.069 -0.107
008 O13 O O 0.000 -2.663 -0.369 -0.916
008 C11 C CH2 0.000 -4.877 0.339 -0.513
008 H111 H H 0.000 -5.103 1.397 -0.366
008 H112 H H 0.000 -5.551 -0.264 0.100
008 C9 C CH1 0.000 -5.064 -0.024 -1.987
008 H9 H H 0.000 -4.837 -1.089 -2.134
008 N10 N NH2 0.000 -4.159 0.787 -2.810
008 H102 H H 0.000 -3.460 0.341 -3.393
008 H101 H H 0.000 -4.226 1.798 -2.801
008 C8 C CH2 0.000 -6.512 0.250 -2.400
008 H8C1 H H 0.000 -6.738 1.308 -2.254
008 H8C2 H H 0.000 -7.185 -0.353 -1.787
008 C6 C CR6 0.000 -6.696 -0.109 -3.852
008 C1 C CR6 0.000 -6.486 0.844 -4.833
008 F7 F F 0.000 -6.110 2.096 -4.490
008 C5 C CR16 0.000 -7.081 -1.388 -4.205
008 H5 H H 0.000 -7.250 -2.133 -3.438
008 C4 C CR16 0.000 -7.251 -1.717 -5.537
008 H4 H H 0.000 -7.553 -2.720 -5.812
008 C3 C CR16 0.000 -7.035 -0.766 -6.517
008 H3 H H 0.000 -7.169 -1.025 -7.560
008 C2 C CR16 0.000 -6.651 0.513 -6.167
008 H2 H H 0.000 -6.478 1.256 -6.935
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
008 O25 n/a C24 START
008 C24 O25 C15 .
008 N26 C24 H261 .
008 H262 N26 . .
008 H261 N26 . .
008 C15 C24 N14 .
008 H15 C15 . .
008 C16 C15 C17 .
008 H161 C16 . .
008 H162 C16 . .
008 C17 C16 C18 .
008 C23 C17 C22 .
008 H23 C23 . .
008 C22 C23 C21 .
008 H22 C22 . .
008 C21 C22 C20 .
008 H21 C21 . .
008 C20 C21 H20 .
008 H20 C20 . .
008 C18 C17 C19 .
008 C19 C18 H191 .
008 H192 C19 . .
008 H191 C19 . .
008 N14 C15 C12 .
008 C12 N14 C11 .
008 O13 C12 . .
008 C11 C12 C9 .
008 H111 C11 . .
008 H112 C11 . .
008 C9 C11 C8 .
008 H9 C9 . .
008 N10 C9 H101 .
008 H102 N10 . .
008 H101 N10 . .
008 C8 C9 C6 .
008 H8C1 C8 . .
008 H8C2 C8 . .
008 C6 C8 C5 .
008 C1 C6 F7 .
008 F7 C1 . .
008 C5 C6 C4 .
008 H5 C5 . .
008 C4 C5 C3 .
008 H4 C4 . .
008 C3 C4 C2 .
008 H3 C3 . .
008 C2 C3 H2 .
008 H2 C2 . END
008 C1 C2 . ADD
008 N14 C19 . ADD
008 C18 C20 . 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
008 F7 C1 single 1.345 0.020
008 C1 C2 double 1.390 0.020
008 C1 C6 single 1.487 0.020
008 C2 C3 single 1.390 0.020
008 H2 C2 single 1.083 0.020
008 C3 C4 double 1.390 0.020
008 H3 C3 single 1.083 0.020
008 C4 C5 single 1.390 0.020
008 H4 C4 single 1.083 0.020
008 C5 C6 double 1.390 0.020
008 H5 C5 single 1.083 0.020
008 C6 C8 single 1.511 0.020
008 C8 C9 single 1.524 0.020
008 H8C1 C8 single 1.092 0.020
008 H8C2 C8 single 1.092 0.020
008 N10 C9 single 1.450 0.020
008 C9 C11 single 1.524 0.020
008 H9 C9 single 1.099 0.020
008 H101 N10 single 1.010 0.020
008 H102 N10 single 1.010 0.020
008 C11 C12 single 1.510 0.020
008 H111 C11 single 1.092 0.020
008 H112 C11 single 1.092 0.020
008 O13 C12 double 1.220 0.020
008 C12 N14 single 1.330 0.020
008 N14 C19 single 1.455 0.020
008 N14 C15 single 1.455 0.020
008 C19 C18 single 1.511 0.020
008 H191 C19 single 1.092 0.020
008 H192 C19 single 1.092 0.020
008 C18 C20 double 1.390 0.020
008 C18 C17 single 1.487 0.020
008 C20 C21 single 1.390 0.020
008 H20 C20 single 1.083 0.020
008 C21 C22 double 1.390 0.020
008 H21 C21 single 1.083 0.020
008 C22 C23 single 1.390 0.020
008 H22 C22 single 1.083 0.020
008 C23 C17 double 1.390 0.020
008 C17 C16 single 1.511 0.020
008 H23 C23 single 1.083 0.020
008 C16 C15 single 1.524 0.020
008 H161 C16 single 1.092 0.020
008 H162 C16 single 1.092 0.020
008 C15 C24 single 1.500 0.020
008 H15 C15 single 1.099 0.020
008 C24 O25 double 1.220 0.020
008 N26 C24 single 1.332 0.020
008 H261 N26 single 1.010 0.020
008 H262 N26 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
008 O25 C24 N26 123.000 3.000
008 O25 C24 C15 120.500 3.000
008 N26 C24 C15 120.000 3.000
008 C24 N26 H262 120.000 3.000
008 C24 N26 H261 120.000 3.000
008 H262 N26 H261 120.000 3.000
008 C24 C15 H15 108.810 3.000
008 C24 C15 C16 109.470 3.000
008 C24 C15 N14 111.600 3.000
008 H15 C15 C16 108.340 3.000
008 H15 C15 N14 109.470 3.000
008 C16 C15 N14 105.000 3.000
008 C15 C16 H161 109.470 3.000
008 C15 C16 H162 109.470 3.000
008 C15 C16 C17 109.470 3.000
008 H161 C16 H162 107.900 3.000
008 H161 C16 C17 109.470 3.000
008 H162 C16 C17 109.470 3.000
008 C16 C17 C23 120.000 3.000
008 C16 C17 C18 120.000 3.000
008 C23 C17 C18 120.000 3.000
008 C17 C23 H23 120.000 3.000
008 C17 C23 C22 120.000 3.000
008 H23 C23 C22 120.000 3.000
008 C23 C22 H22 120.000 3.000
008 C23 C22 C21 120.000 3.000
008 H22 C22 C21 120.000 3.000
008 C22 C21 H21 120.000 3.000
008 C22 C21 C20 120.000 3.000
008 H21 C21 C20 120.000 3.000
008 C21 C20 H20 120.000 3.000
008 C21 C20 C18 120.000 3.000
008 H20 C20 C18 120.000 3.000
008 C17 C18 C19 120.000 3.000
008 C17 C18 C20 120.000 3.000
008 C19 C18 C20 120.000 3.000
008 C18 C19 H192 109.470 3.000
008 C18 C19 H191 109.470 3.000
008 C18 C19 N14 109.470 3.000
008 H192 C19 H191 107.900 3.000
008 H192 C19 N14 109.470 3.000
008 H191 C19 N14 109.470 3.000
008 C15 N14 C12 121.000 3.000
008 C15 N14 C19 112.000 3.000
008 C12 N14 C19 127.000 3.000
008 N14 C12 O13 123.000 3.000
008 N14 C12 C11 116.500 3.000
008 O13 C12 C11 120.500 3.000
008 C12 C11 H111 109.470 3.000
008 C12 C11 H112 109.470 3.000
008 C12 C11 C9 109.470 3.000
008 H111 C11 H112 107.900 3.000
008 H111 C11 C9 109.470 3.000
008 H112 C11 C9 109.470 3.000
008 C11 C9 H9 108.340 3.000
008 C11 C9 N10 109.470 3.000
008 C11 C9 C8 109.470 3.000
008 H9 C9 N10 109.470 3.000
008 H9 C9 C8 108.340 3.000
008 N10 C9 C8 109.470 3.000
008 C9 N10 H102 120.000 3.000
008 C9 N10 H101 120.000 3.000
008 H102 N10 H101 120.000 3.000
008 C9 C8 H8C1 109.470 3.000
008 C9 C8 H8C2 109.470 3.000
008 C9 C8 C6 109.470 3.000
008 H8C1 C8 H8C2 107.900 3.000
008 H8C1 C8 C6 109.470 3.000
008 H8C2 C8 C6 109.470 3.000
008 C8 C6 C1 120.000 3.000
008 C8 C6 C5 120.000 3.000
008 C1 C6 C5 120.000 3.000
008 C6 C1 F7 120.000 3.000
008 C6 C1 C2 120.000 3.000
008 F7 C1 C2 120.000 3.000
008 C6 C5 H5 120.000 3.000
008 C6 C5 C4 120.000 3.000
008 H5 C5 C4 120.000 3.000
008 C5 C4 H4 120.000 3.000
008 C5 C4 C3 120.000 3.000
008 H4 C4 C3 120.000 3.000
008 C4 C3 H3 120.000 3.000
008 C4 C3 C2 120.000 3.000
008 H3 C3 C2 120.000 3.000
008 C3 C2 H2 120.000 3.000
008 C3 C2 C1 120.000 3.000
008 H2 C2 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
008 CONST_1 O25 C24 N26 H261 0.000 0.000 0
008 var_1 O25 C24 C15 N14 108.319 20.000 3
008 var_2 C24 C15 C16 C17 180.000 20.000 3
008 var_3 C15 C16 C17 C18 30.000 20.000 2
008 CONST_2 C16 C17 C23 C22 180.000 0.000 0
008 CONST_3 C17 C23 C22 C21 0.000 0.000 0
008 CONST_4 C23 C22 C21 C20 0.000 0.000 0
008 CONST_5 C22 C21 C20 C18 0.000 0.000 0
008 CONST_6 C16 C17 C18 C19 0.000 0.000 0
008 CONST_7 C17 C18 C20 C21 0.000 0.000 0
008 var_4 C17 C18 C19 N14 0.000 20.000 2
008 var_5 C24 C15 N14 C12 0.000 20.000 3
008 var_6 C15 N14 C19 C18 -30.000 20.000 1
008 CONST_8 C15 N14 C12 C11 180.000 0.000 0
008 var_7 N14 C12 C11 C9 179.925 20.000 3
008 var_8 C12 C11 C9 C8 179.991 20.000 3
008 var_9 C11 C9 N10 H101 -60.039 20.000 1
008 var_10 C11 C9 C8 C6 -179.969 20.000 3
008 var_11 C9 C8 C6 C5 90.006 20.000 2
008 CONST_9 C8 C6 C1 F7 0.000 0.000 0
008 CONST_10 C6 C1 C2 C3 0.000 0.000 0
008 CONST_11 C8 C6 C5 C4 180.000 0.000 0
008 CONST_12 C6 C5 C4 C3 0.000 0.000 0
008 CONST_13 C5 C4 C3 C2 0.000 0.000 0
008 CONST_14 C4 C3 C2 C1 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
008 chir_01 C9 C8 N10 C11 negativ
008 chir_02 C15 N14 C16 C24 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
008 plan-1 C1 0.020
008 plan-1 F7 0.020
008 plan-1 C2 0.020
008 plan-1 C6 0.020
008 plan-1 C3 0.020
008 plan-1 C4 0.020
008 plan-1 C5 0.020
008 plan-1 H2 0.020
008 plan-1 H3 0.020
008 plan-1 H4 0.020
008 plan-1 H5 0.020
008 plan-1 C8 0.020
008 plan-2 N10 0.020
008 plan-2 C9 0.020
008 plan-2 H101 0.020
008 plan-2 H102 0.020
008 plan-3 C12 0.020
008 plan-3 C11 0.020
008 plan-3 O13 0.020
008 plan-3 N14 0.020
008 plan-4 N14 0.020
008 plan-4 C12 0.020
008 plan-4 C19 0.020
008 plan-4 C15 0.020
008 plan-5 C18 0.020
008 plan-5 C19 0.020
008 plan-5 C20 0.020
008 plan-5 C17 0.020
008 plan-5 C21 0.020
008 plan-5 C22 0.020
008 plan-5 C23 0.020
008 plan-5 H20 0.020
008 plan-5 H21 0.020
008 plan-5 H22 0.020
008 plan-5 C16 0.020
008 plan-5 H23 0.020
008 plan-6 C24 0.020
008 plan-6 C15 0.020
008 plan-6 O25 0.020
008 plan-6 N26 0.020
008 plan-6 H262 0.020
008 plan-6 H261 0.020
008 plan-7 N26 0.020
008 plan-7 C24 0.020
008 plan-7 H261 0.020
008 plan-7 H262 0.020
# ------------------------------------------------------
|
