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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
LIC LIC '3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYD' non-polymer 61 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIC
#
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
LIC O4 O O 0.000 0.000 0.000 0.000
LIC C1 C C 0.000 -1.214 -0.053 -0.021
LIC N5 N NH1 0.000 -1.837 -1.247 -0.070
LIC HN5 H H 0.000 -2.845 -1.294 -0.026
LIC C7 C CH2 0.000 -1.051 -2.478 -0.189
LIC H71 H H 0.000 -0.380 -2.565 0.668
LIC H72 H H 0.000 -0.463 -2.447 -1.108
LIC C9 C CR6 0.000 -1.979 -3.664 -0.225
LIC C12 C CR6 0.000 -2.590 -4.099 0.938
LIC CL16 CL CL 0.000 -2.294 -3.275 2.436
LIC C15 C CR16 0.000 -3.448 -5.186 0.903
LIC H15 H H 0.000 -3.935 -5.521 1.811
LIC C11 C CR16 0.000 -3.682 -5.842 -0.290
LIC H11 H H 0.000 -4.349 -6.695 -0.317
LIC C14 C CR16 0.000 -3.066 -5.411 -1.450
LIC H14 H H 0.000 -3.251 -5.926 -2.385
LIC C13 C CR16 0.000 -2.214 -4.323 -1.418
LIC H13 H H 0.000 -1.730 -3.986 -2.326
LIC N1 N N 0.000 -1.939 1.084 0.007
LIC C2 C CR6 0.000 -3.337 1.022 0.079
LIC C23 C CR16 0.000 -4.107 1.411 -1.009
LIC H23 H H 0.000 -3.627 1.766 -1.912
LIC C24 C CR16 0.000 -5.484 1.345 -0.939
LIC H24 H H 0.000 -6.084 1.641 -1.791
LIC C22 C CR16 0.000 -3.954 0.574 1.239
LIC H22 H H 0.000 -3.355 0.271 2.089
LIC C25 C CR16 0.000 -5.332 0.513 1.310
LIC H25 H H 0.000 -5.813 0.163 2.215
LIC C21 C CR6 0.000 -6.100 0.902 0.222
LIC O30 O O2 0.000 -7.457 0.844 0.292
LIC C31 C CH3 0.000 -7.956 1.302 -0.965
LIC H313 H H 0.000 -9.015 1.273 -0.957
LIC H312 H H 0.000 -7.632 2.297 -1.133
LIC H311 H H 0.000 -7.592 0.677 -1.739
LIC C3 C CR6 0.000 -1.298 2.318 -0.036
LIC N42 N NRD6 0.000 0.003 2.393 -0.296
LIC C41 C CR6 0.000 0.615 3.567 -0.344
LIC N39 N NRD6 0.000 -0.037 4.699 -0.124
LIC C37 C CR16 0.000 -1.333 4.697 0.147
LIC H37 H H 0.000 -1.857 5.628 0.324
LIC C35 C CR16 0.000 -2.010 3.494 0.200
LIC H35 H H 0.000 -3.070 3.465 0.421
LIC N36 N NH1 0.000 1.969 3.611 -0.623
LIC HN36 H H 0.000 2.478 2.755 -0.792
LIC C43 C CH1 0.000 2.665 4.900 -0.674
LIC H43 H H 0.000 1.992 5.665 -1.086
LIC C45 C CH3 0.000 3.093 5.303 0.739
LIC H453 H H 0.000 3.596 6.235 0.704
LIC H452 H H 0.000 2.237 5.388 1.357
LIC H451 H H 0.000 3.743 4.566 1.136
LIC C47 C CT 0.000 3.903 4.776 -1.565
LIC C51 C CH3 0.000 4.629 6.122 -1.618
LIC H513 H H 0.000 5.486 6.038 -2.235
LIC H512 H H 0.000 3.981 6.859 -2.014
LIC H511 H H 0.000 4.926 6.403 -0.640
LIC O52 O OH1 0.000 4.779 3.782 -1.031
LIC HO52 H H 0.000 5.560 3.705 -1.595
LIC C53 C CH3 0.000 3.474 4.373 -2.978
LIC H533 H H 0.000 4.330 4.287 -3.596
LIC H532 H H 0.000 2.970 3.441 -2.943
LIC H531 H H 0.000 2.825 5.110 -3.375
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
LIC O4 n/a C1 START
LIC C1 O4 N1 .
LIC N5 C1 C7 .
LIC HN5 N5 . .
LIC C7 N5 C9 .
LIC H71 C7 . .
LIC H72 C7 . .
LIC C9 C7 C13 .
LIC C12 C9 C15 .
LIC CL16 C12 . .
LIC C15 C12 C11 .
LIC H15 C15 . .
LIC C11 C15 C14 .
LIC H11 C11 . .
LIC C14 C11 H14 .
LIC H14 C14 . .
LIC C13 C9 H13 .
LIC H13 C13 . .
LIC N1 C1 C3 .
LIC C2 N1 C22 .
LIC C23 C2 C24 .
LIC H23 C23 . .
LIC C24 C23 H24 .
LIC H24 C24 . .
LIC C22 C2 C25 .
LIC H22 C22 . .
LIC C25 C22 C21 .
LIC H25 C25 . .
LIC C21 C25 O30 .
LIC O30 C21 C31 .
LIC C31 O30 H311 .
LIC H313 C31 . .
LIC H312 C31 . .
LIC H311 C31 . .
LIC C3 N1 N42 .
LIC N42 C3 C41 .
LIC C41 N42 N36 .
LIC N39 C41 C37 .
LIC C37 N39 C35 .
LIC H37 C37 . .
LIC C35 C37 H35 .
LIC H35 C35 . .
LIC N36 C41 C43 .
LIC HN36 N36 . .
LIC C43 N36 C47 .
LIC H43 C43 . .
LIC C45 C43 H451 .
LIC H453 C45 . .
LIC H452 C45 . .
LIC H451 C45 . .
LIC C47 C43 C53 .
LIC C51 C47 H511 .
LIC H513 C51 . .
LIC H512 C51 . .
LIC H511 C51 . .
LIC O52 C47 HO52 .
LIC HO52 O52 . .
LIC C53 C47 H531 .
LIC H533 C53 . .
LIC H532 C53 . .
LIC H531 C53 . END
LIC C13 C14 . ADD
LIC C21 C24 . ADD
LIC C3 C35 . 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
LIC N1 C1 single 1.330 0.020
LIC C2 N1 single 1.400 0.020
LIC C3 N1 single 1.400 0.020
LIC C9 C7 single 1.511 0.020
LIC C7 N5 single 1.450 0.020
LIC H71 C7 single 1.092 0.020
LIC H72 C7 single 1.092 0.020
LIC C13 C14 double 1.390 0.020
LIC C13 C9 single 1.390 0.020
LIC H13 C13 single 1.083 0.020
LIC C15 C12 single 1.390 0.020
LIC C11 C15 double 1.390 0.020
LIC H15 C15 single 1.083 0.020
LIC C21 C24 double 1.390 0.020
LIC C21 C25 single 1.390 0.020
LIC O30 C21 single 1.370 0.020
LIC C22 C2 single 1.390 0.020
LIC C25 C22 double 1.390 0.020
LIC H22 C22 single 1.083 0.020
LIC C24 C23 single 1.390 0.020
LIC H24 C24 single 1.083 0.020
LIC CL16 C12 single 1.795 0.020
LIC C12 C9 double 1.487 0.020
LIC C14 C11 single 1.390 0.020
LIC H11 C11 single 1.083 0.020
LIC H14 C14 single 1.083 0.020
LIC N5 C1 single 1.330 0.020
LIC HN5 N5 single 1.010 0.020
LIC C1 O4 double 1.220 0.020
LIC C23 C2 double 1.390 0.020
LIC H25 C25 single 1.083 0.020
LIC C31 O30 single 1.426 0.020
LIC H311 C31 single 1.059 0.020
LIC H312 C31 single 1.059 0.020
LIC H313 C31 single 1.059 0.020
LIC H23 C23 single 1.083 0.020
LIC C3 C35 single 1.390 0.020
LIC N42 C3 double 1.350 0.020
LIC C35 C37 double 1.390 0.020
LIC H35 C35 single 1.083 0.020
LIC C37 N39 single 1.337 0.020
LIC H37 C37 single 1.083 0.020
LIC N39 C41 double 1.350 0.020
LIC C41 N42 single 1.350 0.020
LIC N36 C41 single 1.350 0.020
LIC C43 N36 single 1.450 0.020
LIC HN36 N36 single 1.010 0.020
LIC C45 C43 single 1.524 0.020
LIC C47 C43 single 1.524 0.020
LIC H43 C43 single 1.099 0.020
LIC H451 C45 single 1.059 0.020
LIC H452 C45 single 1.059 0.020
LIC H453 C45 single 1.059 0.020
LIC C53 C47 single 1.524 0.020
LIC O52 C47 single 1.432 0.020
LIC C51 C47 single 1.524 0.020
LIC H531 C53 single 1.059 0.020
LIC H532 C53 single 1.059 0.020
LIC H533 C53 single 1.059 0.020
LIC HO52 O52 single 0.967 0.020
LIC H511 C51 single 1.059 0.020
LIC H512 C51 single 1.059 0.020
LIC H513 C51 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
LIC O4 C1 N5 123.000 3.000
LIC O4 C1 N1 123.000 3.000
LIC N5 C1 N1 120.000 3.000
LIC C1 N5 HN5 120.000 3.000
LIC C1 N5 C7 121.500 3.000
LIC HN5 N5 C7 118.500 3.000
LIC N5 C7 H71 109.470 3.000
LIC N5 C7 H72 109.470 3.000
LIC N5 C7 C9 109.500 3.000
LIC H71 C7 H72 107.900 3.000
LIC H71 C7 C9 109.470 3.000
LIC H72 C7 C9 109.470 3.000
LIC C7 C9 C12 120.000 3.000
LIC C7 C9 C13 120.000 3.000
LIC C12 C9 C13 120.000 3.000
LIC C9 C12 CL16 120.000 3.000
LIC C9 C12 C15 120.000 3.000
LIC CL16 C12 C15 120.000 3.000
LIC C12 C15 H15 120.000 3.000
LIC C12 C15 C11 120.000 3.000
LIC H15 C15 C11 120.000 3.000
LIC C15 C11 H11 120.000 3.000
LIC C15 C11 C14 120.000 3.000
LIC H11 C11 C14 120.000 3.000
LIC C11 C14 H14 120.000 3.000
LIC C11 C14 C13 120.000 3.000
LIC H14 C14 C13 120.000 3.000
LIC C9 C13 H13 120.000 3.000
LIC C9 C13 C14 120.000 3.000
LIC H13 C13 C14 120.000 3.000
LIC C1 N1 C2 120.000 3.000
LIC C1 N1 C3 120.000 3.000
LIC C2 N1 C3 120.000 3.000
LIC N1 C2 C23 120.000 3.000
LIC N1 C2 C22 120.000 3.000
LIC C23 C2 C22 120.000 3.000
LIC C2 C23 H23 120.000 3.000
LIC C2 C23 C24 120.000 3.000
LIC H23 C23 C24 120.000 3.000
LIC C23 C24 H24 120.000 3.000
LIC C23 C24 C21 120.000 3.000
LIC H24 C24 C21 120.000 3.000
LIC C2 C22 H22 120.000 3.000
LIC C2 C22 C25 120.000 3.000
LIC H22 C22 C25 120.000 3.000
LIC C22 C25 H25 120.000 3.000
LIC C22 C25 C21 120.000 3.000
LIC H25 C25 C21 120.000 3.000
LIC C25 C21 O30 120.000 3.000
LIC C25 C21 C24 120.000 3.000
LIC O30 C21 C24 120.000 3.000
LIC C21 O30 C31 120.000 3.000
LIC O30 C31 H313 109.470 3.000
LIC O30 C31 H312 109.470 3.000
LIC O30 C31 H311 109.470 3.000
LIC H313 C31 H312 109.470 3.000
LIC H313 C31 H311 109.470 3.000
LIC H312 C31 H311 109.470 3.000
LIC N1 C3 N42 120.000 3.000
LIC N1 C3 C35 120.000 3.000
LIC N42 C3 C35 120.000 3.000
LIC C3 N42 C41 120.000 3.000
LIC N42 C41 N39 120.000 3.000
LIC N42 C41 N36 120.000 3.000
LIC N39 C41 N36 120.000 3.000
LIC C41 N39 C37 120.000 3.000
LIC N39 C37 H37 120.000 3.000
LIC N39 C37 C35 120.000 3.000
LIC H37 C37 C35 120.000 3.000
LIC C37 C35 H35 120.000 3.000
LIC C37 C35 C3 120.000 3.000
LIC H35 C35 C3 120.000 3.000
LIC C41 N36 HN36 120.000 3.000
LIC C41 N36 C43 120.000 3.000
LIC HN36 N36 C43 118.500 3.000
LIC N36 C43 H43 108.550 3.000
LIC N36 C43 C45 110.000 3.000
LIC N36 C43 C47 110.000 3.000
LIC H43 C43 C45 108.340 3.000
LIC H43 C43 C47 108.340 3.000
LIC C45 C43 C47 111.000 3.000
LIC C43 C45 H453 109.470 3.000
LIC C43 C45 H452 109.470 3.000
LIC C43 C45 H451 109.470 3.000
LIC H453 C45 H452 109.470 3.000
LIC H453 C45 H451 109.470 3.000
LIC H452 C45 H451 109.470 3.000
LIC C43 C47 C51 111.000 3.000
LIC C43 C47 O52 109.470 3.000
LIC C43 C47 C53 111.000 3.000
LIC C51 C47 O52 109.470 3.000
LIC C51 C47 C53 111.000 3.000
LIC O52 C47 C53 109.470 3.000
LIC C47 C51 H513 109.470 3.000
LIC C47 C51 H512 109.470 3.000
LIC C47 C51 H511 109.470 3.000
LIC H513 C51 H512 109.470 3.000
LIC H513 C51 H511 109.470 3.000
LIC H512 C51 H511 109.470 3.000
LIC C47 O52 HO52 109.470 3.000
LIC C47 C53 H533 109.470 3.000
LIC C47 C53 H532 109.470 3.000
LIC C47 C53 H531 109.470 3.000
LIC H533 C53 H532 109.470 3.000
LIC H533 C53 H531 109.470 3.000
LIC H532 C53 H531 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
LIC CONST_1 O4 C1 N5 C7 0.000 0.000 0
LIC var_1 C1 N5 C7 C9 -179.958 20.000 3
LIC var_2 N5 C7 C9 C13 105.060 20.000 2
LIC CONST_2 C7 C9 C12 C15 180.000 0.000 0
LIC CONST_3 C9 C12 C15 C11 0.000 0.000 0
LIC CONST_4 C12 C15 C11 C14 0.000 0.000 0
LIC CONST_5 C15 C11 C14 C13 0.000 0.000 0
LIC CONST_6 C7 C9 C13 C14 180.000 0.000 0
LIC CONST_7 C9 C13 C14 C11 0.000 0.000 0
LIC CONST_8 O4 C1 N1 C3 0.000 0.000 0
LIC var_3 C1 N1 C2 C22 69.196 20.000 1
LIC CONST_9 N1 C2 C23 C24 180.000 0.000 0
LIC CONST_10 C2 C23 C24 C21 0.000 0.000 0
LIC CONST_11 N1 C2 C22 C25 180.000 0.000 0
LIC CONST_12 C2 C22 C25 C21 0.000 0.000 0
LIC CONST_13 C22 C25 C21 O30 180.000 0.000 0
LIC CONST_14 C25 C21 C24 C23 0.000 0.000 0
LIC var_4 C25 C21 O30 C31 179.962 20.000 1
LIC var_5 C21 O30 C31 H311 59.951 20.000 1
LIC var_6 C1 N1 C3 N42 9.674 20.000 1
LIC CONST_15 N1 C3 C35 C37 180.000 0.000 0
LIC CONST_16 N1 C3 N42 C41 180.000 0.000 0
LIC CONST_17 C3 N42 C41 N36 180.000 0.000 0
LIC CONST_18 N42 C41 N39 C37 0.000 0.000 0
LIC CONST_19 C41 N39 C37 C35 0.000 0.000 0
LIC CONST_20 N39 C37 C35 C3 0.000 0.000 0
LIC var_7 N42 C41 N36 C43 -179.721 20.000 1
LIC var_8 C41 N36 C43 C47 -155.019 20.000 3
LIC var_9 N36 C43 C45 H451 60.023 20.000 3
LIC var_10 N36 C43 C47 C53 60.068 20.000 1
LIC var_11 C43 C47 C51 H511 60.044 20.000 1
LIC var_12 C43 C47 O52 HO52 179.996 20.000 1
LIC var_13 C43 C47 C53 H531 59.991 20.000 1
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
LIC chir_01 C43 N36 C45 C47 negativ
LIC chir_02 C47 C43 C53 O52 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
LIC plan-1 N1 0.020
LIC plan-1 C1 0.020
LIC plan-1 C2 0.020
LIC plan-1 C3 0.020
LIC plan-2 C13 0.020
LIC plan-2 C14 0.020
LIC plan-2 C9 0.020
LIC plan-2 H13 0.020
LIC plan-2 C15 0.020
LIC plan-2 C12 0.020
LIC plan-2 C11 0.020
LIC plan-2 H15 0.020
LIC plan-2 CL16 0.020
LIC plan-2 H11 0.020
LIC plan-2 H14 0.020
LIC plan-2 C7 0.020
LIC plan-3 C21 0.020
LIC plan-3 C24 0.020
LIC plan-3 C25 0.020
LIC plan-3 O30 0.020
LIC plan-3 C22 0.020
LIC plan-3 C2 0.020
LIC plan-3 C23 0.020
LIC plan-3 H22 0.020
LIC plan-3 H24 0.020
LIC plan-3 N1 0.020
LIC plan-3 H25 0.020
LIC plan-3 H23 0.020
LIC plan-4 N5 0.020
LIC plan-4 C7 0.020
LIC plan-4 C1 0.020
LIC plan-4 HN5 0.020
LIC plan-5 C1 0.020
LIC plan-5 N1 0.020
LIC plan-5 N5 0.020
LIC plan-5 O4 0.020
LIC plan-5 HN5 0.020
LIC plan-6 C3 0.020
LIC plan-6 N1 0.020
LIC plan-6 C35 0.020
LIC plan-6 N42 0.020
LIC plan-6 C37 0.020
LIC plan-6 N39 0.020
LIC plan-6 C41 0.020
LIC plan-6 H35 0.020
LIC plan-6 H37 0.020
LIC plan-6 N36 0.020
LIC plan-6 HN36 0.020
LIC plan-7 N36 0.020
LIC plan-7 C41 0.020
LIC plan-7 C43 0.020
LIC plan-7 HN36 0.020
# ------------------------------------------------------
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