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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
LIB LIB '3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYD' non-polymer 58 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIB
#
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
LIB O18 O O 0.000 0.000 0.000 0.000
LIB C1 C C 0.000 -0.187 1.001 0.664
LIB N19 N NH1 0.000 0.810 1.503 1.421
LIB HN19 H H 0.000 0.677 2.371 1.921
LIB C20 C CR6 0.000 2.028 0.821 1.515
LIB C23 C CR16 0.000 2.456 0.013 0.470
LIB H23 H H 0.000 1.847 -0.090 -0.420
LIB C26 C CR16 0.000 3.659 -0.658 0.565
LIB H26 H H 0.000 3.993 -1.288 -0.250
LIB C24 C CR6 0.000 2.816 0.955 2.652
LIB CL28 CL CL 0.000 2.285 1.963 3.962
LIB C25 C CR16 0.000 4.016 0.275 2.744
LIB H25 H H 0.000 4.626 0.372 3.634
LIB C22 C CR16 0.000 4.438 -0.527 1.700
LIB H22 H H 0.000 5.381 -1.055 1.772
LIB N1 N N 0.000 -1.389 1.609 0.644
LIB C2 C CR6 0.000 -1.568 2.832 1.307
LIB C6 C CR16 0.000 -1.810 2.853 2.674
LIB H6 H H 0.000 -1.865 1.924 3.228
LIB C7 C CR16 0.000 -1.981 4.058 3.326
LIB H7 H H 0.000 -2.161 4.074 4.394
LIB C5 C CR16 0.000 -1.503 4.023 0.596
LIB H5 H H 0.000 -1.314 4.008 -0.471
LIB C8 C CR16 0.000 -1.679 5.227 1.249
LIB H8 H H 0.000 -1.628 6.156 0.694
LIB C4 C CR6 0.000 -1.922 5.247 2.614
LIB O13 O O2 0.000 -2.094 6.433 3.257
LIB C14 C CH3 0.000 -2.322 6.128 4.634
LIB H143 H H 0.000 -3.187 5.522 4.724
LIB H142 H H 0.000 -1.486 5.608 5.025
LIB H141 H H 0.000 -2.463 7.026 5.177
LIB C3 C CR6 0.000 -2.453 1.024 -0.034
LIB N33 N NRD6 0.000 -2.328 -0.186 -0.568
LIB C34 C CR6 0.000 -3.341 -0.748 -1.211
LIB N38 N NRD6 0.000 -4.503 -0.129 -1.354
LIB C37 C CR16 0.000 -4.695 1.081 -0.850
LIB H37 H H 0.000 -5.649 1.580 -0.971
LIB C32 C CR16 0.000 -3.666 1.701 -0.168
LIB H32 H H 0.000 -3.797 2.690 0.253
LIB N35 N NH1 0.000 -3.179 -2.012 -1.751
LIB HN35 H H 0.000 -2.298 -2.495 -1.648
LIB C40 C CH1 0.000 -4.285 -2.649 -2.470
LIB H40 H H 0.000 -5.238 -2.368 -2.000
LIB C43 C CH3 0.000 -4.280 -2.184 -3.928
LIB H433 H H 0.000 -5.080 -2.643 -4.449
LIB H432 H H 0.000 -4.394 -1.132 -3.965
LIB H431 H H 0.000 -3.363 -2.455 -4.383
LIB C42 C CT 0.000 -4.120 -4.169 -2.418
LIB O45 O OH1 0.000 -2.882 -4.535 -3.030
LIB HO45 H H 0.000 -2.778 -5.495 -2.996
LIB C46 C CH3 0.000 -5.275 -4.833 -3.168
LIB H463 H H 0.000 -5.162 -5.886 -3.133
LIB H462 H H 0.000 -6.194 -4.564 -2.715
LIB H461 H H 0.000 -5.273 -4.513 -4.178
LIB C47 C CH3 0.000 -4.126 -4.632 -0.960
LIB H473 H H 0.000 -4.010 -5.685 -0.923
LIB H472 H H 0.000 -3.326 -4.172 -0.439
LIB H471 H H 0.000 -5.044 -4.362 -0.506
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
LIB O18 n/a C1 START
LIB C1 O18 N1 .
LIB N19 C1 C20 .
LIB HN19 N19 . .
LIB C20 N19 C24 .
LIB C23 C20 C26 .
LIB H23 C23 . .
LIB C26 C23 H26 .
LIB H26 C26 . .
LIB C24 C20 C25 .
LIB CL28 C24 . .
LIB C25 C24 C22 .
LIB H25 C25 . .
LIB C22 C25 H22 .
LIB H22 C22 . .
LIB N1 C1 C3 .
LIB C2 N1 C5 .
LIB C6 C2 C7 .
LIB H6 C6 . .
LIB C7 C6 H7 .
LIB H7 C7 . .
LIB C5 C2 C8 .
LIB H5 C5 . .
LIB C8 C5 C4 .
LIB H8 C8 . .
LIB C4 C8 O13 .
LIB O13 C4 C14 .
LIB C14 O13 H141 .
LIB H143 C14 . .
LIB H142 C14 . .
LIB H141 C14 . .
LIB C3 N1 N33 .
LIB N33 C3 C34 .
LIB C34 N33 N35 .
LIB N38 C34 C37 .
LIB C37 N38 C32 .
LIB H37 C37 . .
LIB C32 C37 H32 .
LIB H32 C32 . .
LIB N35 C34 C40 .
LIB HN35 N35 . .
LIB C40 N35 C42 .
LIB H40 C40 . .
LIB C43 C40 H431 .
LIB H433 C43 . .
LIB H432 C43 . .
LIB H431 C43 . .
LIB C42 C40 C47 .
LIB O45 C42 HO45 .
LIB HO45 O45 . .
LIB C46 C42 H461 .
LIB H463 C46 . .
LIB H462 C46 . .
LIB H461 C46 . .
LIB C47 C42 H471 .
LIB H473 C47 . .
LIB H472 C47 . .
LIB H471 C47 . END
LIB C4 C7 . ADD
LIB C22 C26 . ADD
LIB C3 C32 . 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
LIB N1 C1 single 1.330 0.020
LIB C2 N1 single 1.400 0.020
LIB C3 N1 single 1.400 0.020
LIB C4 C7 double 1.390 0.020
LIB C4 C8 single 1.390 0.020
LIB O13 C4 single 1.370 0.020
LIB C8 C5 double 1.390 0.020
LIB C5 C2 single 1.390 0.020
LIB H5 C5 single 1.083 0.020
LIB C7 C6 single 1.390 0.020
LIB C6 C2 double 1.390 0.020
LIB H6 C6 single 1.083 0.020
LIB H7 C7 single 1.083 0.020
LIB H8 C8 single 1.083 0.020
LIB C24 C20 single 1.487 0.020
LIB C23 C20 double 1.390 0.020
LIB C20 N19 single 1.350 0.020
LIB C22 C26 double 1.390 0.020
LIB C22 C25 single 1.390 0.020
LIB H22 C22 single 1.083 0.020
LIB CL28 C24 single 1.795 0.020
LIB C25 C24 double 1.390 0.020
LIB C26 C23 single 1.390 0.020
LIB H26 C26 single 1.083 0.020
LIB H25 C25 single 1.083 0.020
LIB H23 C23 single 1.083 0.020
LIB N19 C1 single 1.330 0.020
LIB HN19 N19 single 1.010 0.020
LIB C1 O18 double 1.220 0.020
LIB C14 O13 single 1.426 0.020
LIB H141 C14 single 1.059 0.020
LIB H142 C14 single 1.059 0.020
LIB H143 C14 single 1.059 0.020
LIB C3 C32 single 1.390 0.020
LIB N33 C3 double 1.350 0.020
LIB C32 C37 double 1.390 0.020
LIB H32 C32 single 1.083 0.020
LIB C37 N38 single 1.337 0.020
LIB H37 C37 single 1.083 0.020
LIB N38 C34 double 1.350 0.020
LIB C34 N33 single 1.350 0.020
LIB N35 C34 single 1.350 0.020
LIB C40 N35 single 1.450 0.020
LIB HN35 N35 single 1.010 0.020
LIB C43 C40 single 1.524 0.020
LIB C42 C40 single 1.524 0.020
LIB H40 C40 single 1.099 0.020
LIB H431 C43 single 1.059 0.020
LIB H432 C43 single 1.059 0.020
LIB H433 C43 single 1.059 0.020
LIB C47 C42 single 1.524 0.020
LIB C46 C42 single 1.524 0.020
LIB O45 C42 single 1.432 0.020
LIB H471 C47 single 1.059 0.020
LIB H472 C47 single 1.059 0.020
LIB H473 C47 single 1.059 0.020
LIB H461 C46 single 1.059 0.020
LIB H462 C46 single 1.059 0.020
LIB H463 C46 single 1.059 0.020
LIB HO45 O45 single 0.967 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
LIB O18 C1 N19 123.000 3.000
LIB O18 C1 N1 123.000 3.000
LIB N19 C1 N1 120.000 3.000
LIB C1 N19 HN19 120.000 3.000
LIB C1 N19 C20 120.000 3.000
LIB HN19 N19 C20 120.000 3.000
LIB N19 C20 C23 120.000 3.000
LIB N19 C20 C24 120.000 3.000
LIB C23 C20 C24 120.000 3.000
LIB C20 C23 H23 120.000 3.000
LIB C20 C23 C26 120.000 3.000
LIB H23 C23 C26 120.000 3.000
LIB C23 C26 H26 120.000 3.000
LIB C23 C26 C22 120.000 3.000
LIB H26 C26 C22 120.000 3.000
LIB C20 C24 CL28 120.000 3.000
LIB C20 C24 C25 120.000 3.000
LIB CL28 C24 C25 120.000 3.000
LIB C24 C25 H25 120.000 3.000
LIB C24 C25 C22 120.000 3.000
LIB H25 C25 C22 120.000 3.000
LIB C25 C22 H22 120.000 3.000
LIB C25 C22 C26 120.000 3.000
LIB H22 C22 C26 120.000 3.000
LIB C1 N1 C2 120.000 3.000
LIB C1 N1 C3 120.000 3.000
LIB C2 N1 C3 120.000 3.000
LIB N1 C2 C6 120.000 3.000
LIB N1 C2 C5 120.000 3.000
LIB C6 C2 C5 120.000 3.000
LIB C2 C6 H6 120.000 3.000
LIB C2 C6 C7 120.000 3.000
LIB H6 C6 C7 120.000 3.000
LIB C6 C7 H7 120.000 3.000
LIB C6 C7 C4 120.000 3.000
LIB H7 C7 C4 120.000 3.000
LIB C2 C5 H5 120.000 3.000
LIB C2 C5 C8 120.000 3.000
LIB H5 C5 C8 120.000 3.000
LIB C5 C8 H8 120.000 3.000
LIB C5 C8 C4 120.000 3.000
LIB H8 C8 C4 120.000 3.000
LIB C8 C4 O13 120.000 3.000
LIB C8 C4 C7 120.000 3.000
LIB O13 C4 C7 120.000 3.000
LIB C4 O13 C14 120.000 3.000
LIB O13 C14 H143 109.470 3.000
LIB O13 C14 H142 109.470 3.000
LIB O13 C14 H141 109.470 3.000
LIB H143 C14 H142 109.470 3.000
LIB H143 C14 H141 109.470 3.000
LIB H142 C14 H141 109.470 3.000
LIB N1 C3 N33 120.000 3.000
LIB N1 C3 C32 120.000 3.000
LIB N33 C3 C32 120.000 3.000
LIB C3 N33 C34 120.000 3.000
LIB N33 C34 N38 120.000 3.000
LIB N33 C34 N35 120.000 3.000
LIB N38 C34 N35 120.000 3.000
LIB C34 N38 C37 120.000 3.000
LIB N38 C37 H37 120.000 3.000
LIB N38 C37 C32 120.000 3.000
LIB H37 C37 C32 120.000 3.000
LIB C37 C32 H32 120.000 3.000
LIB C37 C32 C3 120.000 3.000
LIB H32 C32 C3 120.000 3.000
LIB C34 N35 HN35 120.000 3.000
LIB C34 N35 C40 120.000 3.000
LIB HN35 N35 C40 118.500 3.000
LIB N35 C40 H40 108.550 3.000
LIB N35 C40 C43 110.000 3.000
LIB N35 C40 C42 110.000 3.000
LIB H40 C40 C43 108.340 3.000
LIB H40 C40 C42 108.340 3.000
LIB C43 C40 C42 111.000 3.000
LIB C40 C43 H433 109.470 3.000
LIB C40 C43 H432 109.470 3.000
LIB C40 C43 H431 109.470 3.000
LIB H433 C43 H432 109.470 3.000
LIB H433 C43 H431 109.470 3.000
LIB H432 C43 H431 109.470 3.000
LIB C40 C42 O45 109.470 3.000
LIB C40 C42 C46 111.000 3.000
LIB C40 C42 C47 111.000 3.000
LIB O45 C42 C46 109.470 3.000
LIB O45 C42 C47 109.470 3.000
LIB C46 C42 C47 111.000 3.000
LIB C42 O45 HO45 109.470 3.000
LIB C42 C46 H463 109.470 3.000
LIB C42 C46 H462 109.470 3.000
LIB C42 C46 H461 109.470 3.000
LIB H463 C46 H462 109.470 3.000
LIB H463 C46 H461 109.470 3.000
LIB H462 C46 H461 109.470 3.000
LIB C42 C47 H473 109.470 3.000
LIB C42 C47 H472 109.470 3.000
LIB C42 C47 H471 109.470 3.000
LIB H473 C47 H472 109.470 3.000
LIB H473 C47 H471 109.470 3.000
LIB H472 C47 H471 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
LIB CONST_1 O18 C1 N19 C20 0.000 0.000 0
LIB var_1 C1 N19 C20 C24 -152.328 20.000 1
LIB CONST_2 N19 C20 C23 C26 180.000 0.000 0
LIB CONST_3 C20 C23 C26 C22 0.000 0.000 0
LIB CONST_4 N19 C20 C24 C25 180.000 0.000 0
LIB CONST_5 C20 C24 C25 C22 0.000 0.000 0
LIB CONST_6 C24 C25 C22 C26 0.000 0.000 0
LIB CONST_7 C25 C22 C26 C23 0.000 0.000 0
LIB CONST_8 O18 C1 N1 C3 0.000 0.000 0
LIB var_2 C1 N1 C2 C5 97.891 20.000 1
LIB CONST_9 N1 C2 C6 C7 180.000 0.000 0
LIB CONST_10 C2 C6 C7 C4 0.000 0.000 0
LIB CONST_11 N1 C2 C5 C8 180.000 0.000 0
LIB CONST_12 C2 C5 C8 C4 0.000 0.000 0
LIB CONST_13 C5 C8 C4 O13 180.000 0.000 0
LIB CONST_14 C8 C4 C7 C6 0.000 0.000 0
LIB var_3 C8 C4 O13 C14 -179.984 20.000 1
LIB var_4 C4 O13 C14 H141 -179.959 20.000 1
LIB var_5 C1 N1 C3 N33 5.780 20.000 1
LIB CONST_15 N1 C3 C32 C37 180.000 0.000 0
LIB CONST_16 N1 C3 N33 C34 180.000 0.000 0
LIB CONST_17 C3 N33 C34 N35 180.000 0.000 0
LIB CONST_18 N33 C34 N38 C37 0.000 0.000 0
LIB CONST_19 C34 N38 C37 C32 0.000 0.000 0
LIB CONST_20 N38 C37 C32 C3 0.000 0.000 0
LIB var_6 N33 C34 N35 C40 -179.767 20.000 1
LIB var_7 C34 N35 C40 C42 -155.029 20.000 3
LIB var_8 N35 C40 C43 H431 60.071 20.000 3
LIB var_9 N35 C40 C42 C47 59.994 20.000 1
LIB var_10 C40 C42 O45 HO45 179.987 20.000 1
LIB var_11 C40 C42 C46 H461 59.963 20.000 1
LIB var_12 C40 C42 C47 H471 60.037 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
LIB chir_01 C40 N35 C43 C42 negativ
LIB chir_02 C42 C40 C47 C46 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
LIB plan-1 N1 0.020
LIB plan-1 C1 0.020
LIB plan-1 C2 0.020
LIB plan-1 C3 0.020
LIB plan-2 C4 0.020
LIB plan-2 C7 0.020
LIB plan-2 C8 0.020
LIB plan-2 O13 0.020
LIB plan-2 C5 0.020
LIB plan-2 C6 0.020
LIB plan-2 C2 0.020
LIB plan-2 H5 0.020
LIB plan-2 H6 0.020
LIB plan-2 H7 0.020
LIB plan-2 H8 0.020
LIB plan-2 N1 0.020
LIB plan-3 C20 0.020
LIB plan-3 C24 0.020
LIB plan-3 C23 0.020
LIB plan-3 N19 0.020
LIB plan-3 C22 0.020
LIB plan-3 C26 0.020
LIB plan-3 C25 0.020
LIB plan-3 H22 0.020
LIB plan-3 CL28 0.020
LIB plan-3 H26 0.020
LIB plan-3 H25 0.020
LIB plan-3 H23 0.020
LIB plan-3 HN19 0.020
LIB plan-4 N19 0.020
LIB plan-4 C20 0.020
LIB plan-4 C1 0.020
LIB plan-4 HN19 0.020
LIB plan-5 C1 0.020
LIB plan-5 N1 0.020
LIB plan-5 N19 0.020
LIB plan-5 O18 0.020
LIB plan-5 HN19 0.020
LIB plan-6 C3 0.020
LIB plan-6 N1 0.020
LIB plan-6 C32 0.020
LIB plan-6 N33 0.020
LIB plan-6 C37 0.020
LIB plan-6 N38 0.020
LIB plan-6 C34 0.020
LIB plan-6 H32 0.020
LIB plan-6 H37 0.020
LIB plan-6 N35 0.020
LIB plan-6 HN35 0.020
LIB plan-7 N35 0.020
LIB plan-7 C34 0.020
LIB plan-7 C40 0.020
LIB plan-7 HN35 0.020
# ------------------------------------------------------
|
