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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
SSR SSR '2-(3-fluoro-2-methylbenzyl)-4-methyl' non-polymer 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSR
#
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
SSR F62 F F 0.000 0.000 0.000 0.000
SSR C51 C CR6 0.000 -1.084 -0.752 -0.292
SSR C50 C CR6 0.000 -2.113 -0.869 0.628
SSR C58 C CH3 0.000 -2.023 -0.159 1.954
SSR H58B H H 0.000 -1.368 0.669 1.868
SSR H58A H H 0.000 -2.985 0.181 2.238
SSR H58 H H 0.000 -1.654 -0.827 2.688
SSR C52 C CR16 0.000 -1.167 -1.404 -1.510
SSR H52 H H 0.000 -0.364 -1.313 -2.230
SSR C53 C CR16 0.000 -2.278 -2.173 -1.807
SSR H53 H H 0.000 -2.345 -2.681 -2.761
SSR C54 C CR16 0.000 -3.301 -2.295 -0.886
SSR H54 H H 0.000 -4.166 -2.905 -1.115
SSR C47 C CR6 0.000 -3.222 -1.638 0.328
SSR C46 C CH2 0.000 -4.342 -1.766 1.329
SSR H46 H H 0.000 -4.083 -1.215 2.236
SSR H46A H H 0.000 -4.491 -2.820 1.575
SSR C10 C CR5 0.000 -5.608 -1.201 0.740
SSR N9 N NR5 0.000 -6.581 -1.928 0.137
SSR C35 C CR6 0.000 -6.552 -3.319 -0.029
SSR C40 C CR16 0.000 -6.584 -4.153 1.080
SSR H40 H H 0.000 -6.626 -3.730 2.076
SSR C39 C CR16 0.000 -6.563 -5.524 0.912
SSR H39 H H 0.000 -6.598 -6.176 1.777
SSR C38 C CR16 0.000 -6.497 -6.066 -0.358
SSR H38 H H 0.000 -6.475 -7.141 -0.487
SSR C37 C CR16 0.000 -6.460 -5.238 -1.464
SSR H37 H H 0.000 -6.408 -5.665 -2.458
SSR C36 C CR16 0.000 -6.488 -3.866 -1.304
SSR H36 H H 0.000 -6.459 -3.218 -2.171
SSR C3 C CR56 0.000 -7.604 -1.102 -0.292
SSR C2 C CR16 0.000 -8.804 -1.340 -0.952
SSR H2 H H 0.000 -9.079 -2.351 -1.227
SSR C11 C CR5 0.000 -5.949 0.120 0.733
SSR C4 C CR56 0.000 -7.258 0.212 0.060
SSR C5 C CR6 0.000 -8.112 1.267 -0.250
SSR C12 C CH3 0.000 -7.742 2.678 0.127
SSR H12B H H 0.000 -8.623 3.239 0.305
SSR H12A H H 0.000 -7.149 2.666 1.004
SSR H12 H H 0.000 -7.195 3.123 -0.663
SSR C6 C CR6 0.000 -9.301 1.012 -0.907
SSR O16 O OH1 0.000 -10.141 2.038 -1.214
SSR HO16 H H 0.000 -10.760 2.177 -0.484
SSR C1 C CR16 0.000 -9.644 -0.291 -1.256
SSR H1 H H 0.000 -10.578 -0.482 -1.769
SSR C17 C C 0.000 -5.166 1.233 1.287
SSR O32 O O 0.000 -5.118 1.403 2.491
SSR N18 N N 0.000 -4.500 2.064 0.462
SSR C23 C CH2 0.000 -4.632 1.944 -0.998
SSR H23 H H 0.000 -5.171 2.808 -1.393
SSR H23A H H 0.000 -5.179 1.032 -1.247
SSR C22 C CH2 0.000 -3.235 1.886 -1.615
SSR H22 H H 0.000 -3.317 1.911 -2.704
SSR H22A H H 0.000 -2.740 0.962 -1.309
SSR N21 N NH1 0.000 -2.450 3.040 -1.155
SSR HN21 H H 0.000 -2.091 3.763 -1.761
SSR C20 C CH2 0.000 -2.257 3.005 0.301
SSR H20 H H 0.000 -1.624 3.842 0.605
SSR H20A H H 0.000 -1.776 2.066 0.583
SSR C19 C CH2 0.000 -3.618 3.113 0.996
SSR H19A H H 0.000 -4.058 4.093 0.802
SSR H19 H H 0.000 -3.498 2.975 2.073
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
SSR F62 n/a C51 START
SSR C51 F62 C52 .
SSR C50 C51 C58 .
SSR C58 C50 H58 .
SSR H58B C58 . .
SSR H58A C58 . .
SSR H58 C58 . .
SSR C52 C51 C53 .
SSR H52 C52 . .
SSR C53 C52 C54 .
SSR H53 C53 . .
SSR C54 C53 C47 .
SSR H54 C54 . .
SSR C47 C54 C46 .
SSR C46 C47 C10 .
SSR H46 C46 . .
SSR H46A C46 . .
SSR C10 C46 C11 .
SSR N9 C10 C3 .
SSR C35 N9 C40 .
SSR C40 C35 C39 .
SSR H40 C40 . .
SSR C39 C40 C38 .
SSR H39 C39 . .
SSR C38 C39 C37 .
SSR H38 C38 . .
SSR C37 C38 C36 .
SSR H37 C37 . .
SSR C36 C37 H36 .
SSR H36 C36 . .
SSR C3 N9 C2 .
SSR C2 C3 H2 .
SSR H2 C2 . .
SSR C11 C10 C17 .
SSR C4 C11 C5 .
SSR C5 C4 C6 .
SSR C12 C5 H12 .
SSR H12B C12 . .
SSR H12A C12 . .
SSR H12 C12 . .
SSR C6 C5 C1 .
SSR O16 C6 HO16 .
SSR HO16 O16 . .
SSR C1 C6 H1 .
SSR H1 C1 . .
SSR C17 C11 N18 .
SSR O32 C17 . .
SSR N18 C17 C23 .
SSR C23 N18 C22 .
SSR H23 C23 . .
SSR H23A C23 . .
SSR C22 C23 N21 .
SSR H22 C22 . .
SSR H22A C22 . .
SSR N21 C22 C20 .
SSR HN21 N21 . .
SSR C20 N21 C19 .
SSR H20 C20 . .
SSR H20A C20 . .
SSR C19 C20 H19 .
SSR H19A C19 . .
SSR H19 C19 . END
SSR C1 C2 . ADD
SSR C3 C4 . ADD
SSR N18 C19 . ADD
SSR C35 C36 . ADD
SSR C47 C50 . 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
SSR C1 C2 double 1.390 0.020
SSR C1 C6 single 1.390 0.020
SSR C2 C3 single 1.390 0.020
SSR C3 C4 double 1.490 0.020
SSR C3 N9 single 1.337 0.020
SSR C5 C4 single 1.490 0.020
SSR C4 C11 single 1.490 0.020
SSR C6 C5 double 1.487 0.020
SSR C12 C5 single 1.506 0.020
SSR O16 C6 single 1.362 0.020
SSR N9 C10 single 1.337 0.020
SSR C35 N9 single 1.337 0.020
SSR C11 C10 double 1.490 0.020
SSR C10 C46 single 1.510 0.020
SSR C17 C11 single 1.490 0.020
SSR N18 C17 single 1.330 0.020
SSR O32 C17 double 1.220 0.020
SSR N18 C19 single 1.455 0.020
SSR C23 N18 single 1.455 0.020
SSR C19 C20 single 1.524 0.020
SSR C20 N21 single 1.450 0.020
SSR N21 C22 single 1.450 0.020
SSR C22 C23 single 1.524 0.020
SSR C35 C36 double 1.390 0.020
SSR C40 C35 single 1.390 0.020
SSR C36 C37 single 1.390 0.020
SSR C37 C38 double 1.390 0.020
SSR C38 C39 single 1.390 0.020
SSR C39 C40 double 1.390 0.020
SSR C46 C47 single 1.511 0.020
SSR C47 C50 double 1.487 0.020
SSR C47 C54 single 1.390 0.020
SSR C50 C51 single 1.487 0.020
SSR C58 C50 single 1.506 0.020
SSR C52 C51 double 1.390 0.020
SSR C51 F62 single 1.345 0.020
SSR C53 C52 single 1.390 0.020
SSR C54 C53 double 1.390 0.020
SSR H1 C1 single 1.083 0.020
SSR H2 C2 single 1.083 0.020
SSR H12 C12 single 1.059 0.020
SSR H12A C12 single 1.059 0.020
SSR H12B C12 single 1.059 0.020
SSR HO16 O16 single 0.967 0.020
SSR H19 C19 single 1.092 0.020
SSR H19A C19 single 1.092 0.020
SSR H20 C20 single 1.092 0.020
SSR H20A C20 single 1.092 0.020
SSR HN21 N21 single 1.010 0.020
SSR H22 C22 single 1.092 0.020
SSR H22A C22 single 1.092 0.020
SSR H23 C23 single 1.092 0.020
SSR H23A C23 single 1.092 0.020
SSR H36 C36 single 1.083 0.020
SSR H37 C37 single 1.083 0.020
SSR H38 C38 single 1.083 0.020
SSR H39 C39 single 1.083 0.020
SSR H40 C40 single 1.083 0.020
SSR H46 C46 single 1.092 0.020
SSR H46A C46 single 1.092 0.020
SSR H52 C52 single 1.083 0.020
SSR H53 C53 single 1.083 0.020
SSR H54 C54 single 1.083 0.020
SSR H58 C58 single 1.059 0.020
SSR H58A C58 single 1.059 0.020
SSR H58B C58 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
SSR F62 C51 C50 120.000 3.000
SSR F62 C51 C52 120.000 3.000
SSR C50 C51 C52 120.000 3.000
SSR C51 C50 C58 120.000 3.000
SSR C51 C50 C47 120.000 3.000
SSR C58 C50 C47 120.000 3.000
SSR C50 C58 H58B 109.470 3.000
SSR C50 C58 H58A 109.470 3.000
SSR C50 C58 H58 109.470 3.000
SSR H58B C58 H58A 109.470 3.000
SSR H58B C58 H58 109.470 3.000
SSR H58A C58 H58 109.470 3.000
SSR C51 C52 H52 120.000 3.000
SSR C51 C52 C53 120.000 3.000
SSR H52 C52 C53 120.000 3.000
SSR C52 C53 H53 120.000 3.000
SSR C52 C53 C54 120.000 3.000
SSR H53 C53 C54 120.000 3.000
SSR C53 C54 H54 120.000 3.000
SSR C53 C54 C47 120.000 3.000
SSR H54 C54 C47 120.000 3.000
SSR C54 C47 C46 120.000 3.000
SSR C54 C47 C50 120.000 3.000
SSR C46 C47 C50 120.000 3.000
SSR C47 C46 H46 109.470 3.000
SSR C47 C46 H46A 109.470 3.000
SSR C47 C46 C10 109.500 3.000
SSR H46 C46 H46A 107.900 3.000
SSR H46 C46 C10 109.470 3.000
SSR H46A C46 C10 109.470 3.000
SSR C46 C10 N9 126.000 3.000
SSR C46 C10 C11 126.000 3.000
SSR N9 C10 C11 108.000 3.000
SSR C10 N9 C35 108.000 3.000
SSR C10 N9 C3 108.000 3.000
SSR C35 N9 C3 108.000 3.000
SSR N9 C35 C40 132.000 3.000
SSR N9 C35 C36 132.000 3.000
SSR C40 C35 C36 120.000 3.000
SSR C35 C40 H40 120.000 3.000
SSR C35 C40 C39 120.000 3.000
SSR H40 C40 C39 120.000 3.000
SSR C40 C39 H39 120.000 3.000
SSR C40 C39 C38 120.000 3.000
SSR H39 C39 C38 120.000 3.000
SSR C39 C38 H38 120.000 3.000
SSR C39 C38 C37 120.000 3.000
SSR H38 C38 C37 120.000 3.000
SSR C38 C37 H37 120.000 3.000
SSR C38 C37 C36 120.000 3.000
SSR H37 C37 C36 120.000 3.000
SSR C37 C36 H36 120.000 3.000
SSR C37 C36 C35 120.000 3.000
SSR H36 C36 C35 120.000 3.000
SSR N9 C3 C2 132.000 3.000
SSR N9 C3 C4 108.000 3.000
SSR C2 C3 C4 120.000 3.000
SSR C3 C2 H2 120.000 3.000
SSR C3 C2 C1 120.000 3.000
SSR H2 C2 C1 120.000 3.000
SSR C10 C11 C4 108.000 3.000
SSR C10 C11 C17 117.000 3.000
SSR C4 C11 C17 108.000 3.000
SSR C11 C4 C5 132.000 3.000
SSR C11 C4 C3 108.000 3.000
SSR C5 C4 C3 120.000 3.000
SSR C4 C5 C12 120.000 3.000
SSR C4 C5 C6 120.000 3.000
SSR C12 C5 C6 120.000 3.000
SSR C5 C12 H12B 109.470 3.000
SSR C5 C12 H12A 109.470 3.000
SSR C5 C12 H12 109.470 3.000
SSR H12B C12 H12A 109.470 3.000
SSR H12B C12 H12 109.470 3.000
SSR H12A C12 H12 109.470 3.000
SSR C5 C6 O16 120.000 3.000
SSR C5 C6 C1 120.000 3.000
SSR O16 C6 C1 120.000 3.000
SSR C6 O16 HO16 109.470 3.000
SSR C6 C1 H1 120.000 3.000
SSR C6 C1 C2 120.000 3.000
SSR H1 C1 C2 120.000 3.000
SSR C11 C17 O32 120.500 3.000
SSR C11 C17 N18 120.000 3.000
SSR O32 C17 N18 123.000 3.000
SSR C17 N18 C23 127.000 3.000
SSR C17 N18 C19 127.000 3.000
SSR C23 N18 C19 120.000 3.000
SSR N18 C23 H23 109.470 3.000
SSR N18 C23 H23A 109.470 3.000
SSR N18 C23 C22 105.000 3.000
SSR H23 C23 H23A 107.900 3.000
SSR H23 C23 C22 109.470 3.000
SSR H23A C23 C22 109.470 3.000
SSR C23 C22 H22 109.470 3.000
SSR C23 C22 H22A 109.470 3.000
SSR C23 C22 N21 112.000 3.000
SSR H22 C22 H22A 107.900 3.000
SSR H22 C22 N21 109.470 3.000
SSR H22A C22 N21 109.470 3.000
SSR C22 N21 HN21 118.500 3.000
SSR C22 N21 C20 120.000 3.000
SSR HN21 N21 C20 118.500 3.000
SSR N21 C20 H20 109.470 3.000
SSR N21 C20 H20A 109.470 3.000
SSR N21 C20 C19 112.000 3.000
SSR H20 C20 H20A 107.900 3.000
SSR H20 C20 C19 109.470 3.000
SSR H20A C20 C19 109.470 3.000
SSR C20 C19 H19A 109.470 3.000
SSR C20 C19 H19 109.470 3.000
SSR C20 C19 N18 105.000 3.000
SSR H19A C19 H19 107.900 3.000
SSR H19A C19 N18 109.470 3.000
SSR H19 C19 N18 109.470 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
SSR CONST_1 F62 C51 C50 C58 0.000 0.000 0
SSR var_1 C51 C50 C58 H58 -96.177 20.000 1
SSR CONST_2 F62 C51 C52 C53 180.000 0.000 0
SSR CONST_3 C51 C52 C53 C54 0.000 0.000 0
SSR CONST_4 C52 C53 C54 C47 0.000 0.000 0
SSR CONST_5 C53 C54 C47 C46 180.000 0.000 0
SSR CONST_6 C54 C47 C50 C51 0.000 0.000 0
SSR var_2 C54 C47 C46 C10 -62.242 20.000 2
SSR var_3 C47 C46 C10 C11 -83.213 20.000 2
SSR CONST_7 C46 C10 N9 C3 180.000 0.000 0
SSR var_4 C10 N9 C35 C40 64.844 20.000 1
SSR CONST_8 N9 C35 C36 C37 180.000 0.000 0
SSR CONST_9 N9 C35 C40 C39 180.000 0.000 0
SSR CONST_10 C35 C40 C39 C38 0.000 0.000 0
SSR CONST_11 C40 C39 C38 C37 0.000 0.000 0
SSR CONST_12 C39 C38 C37 C36 0.000 0.000 0
SSR CONST_13 C38 C37 C36 C35 0.000 0.000 0
SSR CONST_14 C10 N9 C3 C2 180.000 0.000 0
SSR CONST_15 N9 C3 C4 C11 0.000 0.000 0
SSR CONST_16 N9 C3 C2 C1 180.000 0.000 0
SSR CONST_17 C46 C10 C11 C17 0.000 0.000 0
SSR CONST_18 C10 C11 C4 C5 180.000 0.000 0
SSR CONST_19 C11 C4 C5 C6 180.000 0.000 0
SSR var_5 C4 C5 C12 H12 89.991 20.000 1
SSR CONST_20 C4 C5 C6 C1 0.000 0.000 0
SSR var_6 C5 C6 O16 HO16 -89.980 20.000 1
SSR CONST_21 C5 C6 C1 C2 0.000 0.000 0
SSR CONST_22 C6 C1 C2 C3 0.000 0.000 0
SSR var_7 C10 C11 C17 N18 104.840 20.000 1
SSR CONST_23 C11 C17 N18 C23 0.000 0.000 0
SSR var_8 C17 N18 C19 C20 120.000 20.000 1
SSR var_9 C17 N18 C23 C22 -120.000 20.000 1
SSR var_10 N18 C23 C22 N21 -60.000 20.000 3
SSR var_11 C23 C22 N21 C20 60.000 20.000 3
SSR var_12 C22 N21 C20 C19 -60.000 20.000 3
SSR var_13 N21 C20 C19 N18 60.000 20.000 3
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
SSR plan-1 C1 0.020
SSR plan-1 C2 0.020
SSR plan-1 C6 0.020
SSR plan-1 H1 0.020
SSR plan-1 C5 0.020
SSR plan-1 C3 0.020
SSR plan-1 H2 0.020
SSR plan-1 C4 0.020
SSR plan-1 N9 0.020
SSR plan-1 C10 0.020
SSR plan-1 C11 0.020
SSR plan-1 C12 0.020
SSR plan-1 O16 0.020
SSR plan-1 C35 0.020
SSR plan-1 C46 0.020
SSR plan-1 C17 0.020
SSR plan-2 C17 0.020
SSR plan-2 C11 0.020
SSR plan-2 N18 0.020
SSR plan-2 O32 0.020
SSR plan-3 N18 0.020
SSR plan-3 C17 0.020
SSR plan-3 C19 0.020
SSR plan-3 C23 0.020
SSR plan-4 N21 0.020
SSR plan-4 C20 0.020
SSR plan-4 C22 0.020
SSR plan-4 HN21 0.020
SSR plan-5 C35 0.020
SSR plan-5 N9 0.020
SSR plan-5 C36 0.020
SSR plan-5 C40 0.020
SSR plan-5 C37 0.020
SSR plan-5 C38 0.020
SSR plan-5 C39 0.020
SSR plan-5 H36 0.020
SSR plan-5 H37 0.020
SSR plan-5 H38 0.020
SSR plan-5 H39 0.020
SSR plan-5 H40 0.020
SSR plan-6 C47 0.020
SSR plan-6 C46 0.020
SSR plan-6 C50 0.020
SSR plan-6 C54 0.020
SSR plan-6 C51 0.020
SSR plan-6 C52 0.020
SSR plan-6 C53 0.020
SSR plan-6 C58 0.020
SSR plan-6 F62 0.020
SSR plan-6 H52 0.020
SSR plan-6 H53 0.020
SSR plan-6 H54 0.020
# ------------------------------------------------------
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