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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
25B 25B '(1R,2R)-2-[(4-chlorophenyl)carbonyl]' non-polymer 68 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_25B
#
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
25B CL22 CL CL 0.000 0.000 0.000 0.000
25B C43 C CR6 0.000 -1.606 0.006 -0.660
25B C42 C CR16 0.000 -2.047 1.096 -1.391
25B H42 H H 0.000 -1.389 1.942 -1.550
25B C41 C CR16 0.000 -3.321 1.108 -1.917
25B H41 H H 0.000 -3.665 1.961 -2.488
25B C44 C CR16 0.000 -2.443 -1.079 -0.447
25B H44 H H 0.000 -2.093 -1.926 0.130
25B C45 C CR16 0.000 -3.719 -1.081 -0.967
25B H45 H H 0.000 -4.371 -1.929 -0.800
25B C40 C CR6 0.000 -4.169 0.014 -1.711
25B C39 C C 0.000 -5.530 0.019 -2.269
25B O41 O O 0.000 -5.919 0.973 -2.910
25B C19 C CH1 0.000 -6.441 -1.160 -2.044
25B H19 H H 0.000 -6.255 -1.582 -1.046
25B C18 C CH2 0.000 -6.168 -2.226 -3.107
25B H18 H H 0.000 -5.127 -2.549 -3.038
25B H18A H H 0.000 -6.352 -1.806 -4.098
25B C17 C CH2 0.000 -7.091 -3.423 -2.879
25B H17 H H 0.000 -6.906 -3.843 -1.888
25B H17A H H 0.000 -6.895 -4.184 -3.638
25B C16 C CH2 0.000 -8.549 -2.968 -2.977
25B H16 H H 0.000 -9.209 -3.823 -2.816
25B H16A H H 0.000 -8.733 -2.549 -3.969
25B C15 C CH2 0.000 -8.824 -1.902 -1.913
25B H15A H H 0.000 -8.640 -2.322 -0.922
25B H15 H H 0.000 -9.864 -1.578 -1.983
25B C14 C CH1 0.000 -7.899 -0.704 -2.142
25B H14 H H 0.000 -8.085 -0.283 -3.139
25B C13 C C 0.000 -8.168 0.345 -1.095
25B O39 O O 0.000 -7.282 0.694 -0.344
25B N12 N NH1 0.000 -9.394 0.895 -0.992
25B HN12 H H 0.000 -10.132 0.604 -1.618
25B C11 C CH1 0.000 -9.657 1.915 0.025
25B H11 H H 0.000 -9.077 1.687 0.931
25B C20 C CH2 0.000 -9.246 3.288 -0.511
25B H20 H H 0.000 -9.524 4.059 0.211
25B H20A H H 0.000 -9.757 3.476 -1.457
25B C21 C CH2 0.000 -7.733 3.317 -0.732
25B H21 H H 0.000 -7.456 2.546 -1.453
25B H21A H H 0.000 -7.223 3.128 0.215
25B C23 C CH2 0.000 -7.322 4.690 -1.269
25B H23 H H 0.000 -7.600 5.461 -0.546
25B H23A H H 0.000 -7.833 4.878 -2.215
25B C24 C CH3 0.000 -5.808 4.719 -1.490
25B H24B H H 0.000 -5.309 4.537 -0.572
25B H24A H H 0.000 -5.535 3.972 -2.191
25B H24 H H 0.000 -5.520 5.670 -1.862
25B C10 C CH2 0.000 -11.149 1.926 0.365
25B H10 H H 0.000 -11.728 2.066 -0.550
25B H10A H H 0.000 -11.359 2.745 1.056
25B C37 C CH2 0.000 -11.533 0.596 1.016
25B H37 H H 0.000 -10.951 0.457 1.930
25B H37A H H 0.000 -11.322 -0.222 0.324
25B S29 S ST 0.000 -13.301 0.609 1.419
25B O38 O OS 0.000 -14.083 0.593 0.231
25B O37 O OS 0.000 -13.569 1.537 2.460
25B C29 C CR6 0.000 -13.597 -0.965 2.153
25B C34 C CR16 0.000 -13.464 -1.126 3.519
25B H34 H H 0.000 -13.176 -0.285 4.138
25B C33 C CR16 0.000 -13.700 -2.360 4.096
25B H33 H H 0.000 -13.602 -2.485 5.168
25B C32 C CR16 0.000 -14.060 -3.436 3.305
25B H32 H H 0.000 -14.242 -4.403 3.757
25B C31 C CR16 0.000 -14.187 -3.276 1.938
25B H31 H H 0.000 -14.469 -4.119 1.319
25B C30 C CR16 0.000 -13.954 -2.041 1.362
25B H30 H H 0.000 -14.053 -1.917 0.291
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
25B CL22 n/a C43 START
25B C43 CL22 C44 .
25B C42 C43 C41 .
25B H42 C42 . .
25B C41 C42 H41 .
25B H41 C41 . .
25B C44 C43 C45 .
25B H44 C44 . .
25B C45 C44 C40 .
25B H45 C45 . .
25B C40 C45 C39 .
25B C39 C40 C19 .
25B O41 C39 . .
25B C19 C39 C14 .
25B H19 C19 . .
25B C18 C19 C17 .
25B H18 C18 . .
25B H18A C18 . .
25B C17 C18 C16 .
25B H17 C17 . .
25B H17A C17 . .
25B C16 C17 C15 .
25B H16 C16 . .
25B H16A C16 . .
25B C15 C16 H15 .
25B H15A C15 . .
25B H15 C15 . .
25B C14 C19 C13 .
25B H14 C14 . .
25B C13 C14 N12 .
25B O39 C13 . .
25B N12 C13 C11 .
25B HN12 N12 . .
25B C11 N12 C10 .
25B H11 C11 . .
25B C20 C11 C21 .
25B H20 C20 . .
25B H20A C20 . .
25B C21 C20 C23 .
25B H21 C21 . .
25B H21A C21 . .
25B C23 C21 C24 .
25B H23 C23 . .
25B H23A C23 . .
25B C24 C23 H24 .
25B H24B C24 . .
25B H24A C24 . .
25B H24 C24 . .
25B C10 C11 C37 .
25B H10 C10 . .
25B H10A C10 . .
25B C37 C10 S29 .
25B H37 C37 . .
25B H37A C37 . .
25B S29 C37 C29 .
25B O38 S29 . .
25B O37 S29 . .
25B C29 S29 C34 .
25B C34 C29 C33 .
25B H34 C34 . .
25B C33 C34 C32 .
25B H33 C33 . .
25B C32 C33 C31 .
25B H32 C32 . .
25B C31 C32 C30 .
25B H31 C31 . .
25B C30 C31 H30 .
25B H30 C30 . END
25B C29 C30 . ADD
25B C14 C15 . ADD
25B C40 C41 . 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
25B O38 S29 double 1.436 0.020
25B O37 S29 double 1.436 0.020
25B S29 C37 single 1.662 0.020
25B C29 S29 single 1.595 0.020
25B C29 C30 double 1.390 0.020
25B C34 C29 single 1.390 0.020
25B C30 C31 single 1.390 0.020
25B H30 C30 single 1.083 0.020
25B C31 C32 double 1.390 0.020
25B H31 C31 single 1.083 0.020
25B C32 C33 single 1.390 0.020
25B H32 C32 single 1.083 0.020
25B C33 C34 double 1.390 0.020
25B H33 C33 single 1.083 0.020
25B H34 C34 single 1.083 0.020
25B C37 C10 single 1.524 0.020
25B H37 C37 single 1.092 0.020
25B H37A C37 single 1.092 0.020
25B C10 C11 single 1.524 0.020
25B H10 C10 single 1.092 0.020
25B H10A C10 single 1.092 0.020
25B C20 C11 single 1.524 0.020
25B C11 N12 single 1.450 0.020
25B H11 C11 single 1.099 0.020
25B C21 C20 single 1.524 0.020
25B H20 C20 single 1.092 0.020
25B H20A C20 single 1.092 0.020
25B C23 C21 single 1.524 0.020
25B H21 C21 single 1.092 0.020
25B H21A C21 single 1.092 0.020
25B C24 C23 single 1.513 0.020
25B H23 C23 single 1.092 0.020
25B H23A C23 single 1.092 0.020
25B H24 C24 single 1.059 0.020
25B H24A C24 single 1.059 0.020
25B H24B C24 single 1.059 0.020
25B N12 C13 single 1.330 0.020
25B HN12 N12 single 1.010 0.020
25B O39 C13 double 1.220 0.020
25B C13 C14 single 1.500 0.020
25B C14 C19 single 1.524 0.020
25B C14 C15 single 1.524 0.020
25B H14 C14 single 1.099 0.020
25B C15 C16 single 1.524 0.020
25B H15 C15 single 1.092 0.020
25B H15A C15 single 1.092 0.020
25B C16 C17 single 1.524 0.020
25B H16 C16 single 1.092 0.020
25B H16A C16 single 1.092 0.020
25B C17 C18 single 1.524 0.020
25B H17 C17 single 1.092 0.020
25B H17A C17 single 1.092 0.020
25B C18 C19 single 1.524 0.020
25B H18 C18 single 1.092 0.020
25B H18A C18 single 1.092 0.020
25B C19 C39 single 1.500 0.020
25B H19 C19 single 1.099 0.020
25B C39 C40 single 1.500 0.020
25B O41 C39 double 1.220 0.020
25B C40 C45 double 1.390 0.020
25B C40 C41 single 1.390 0.020
25B C41 C42 double 1.390 0.020
25B H41 C41 single 1.083 0.020
25B C45 C44 single 1.390 0.020
25B H45 C45 single 1.083 0.020
25B C44 C43 double 1.390 0.020
25B H44 C44 single 1.083 0.020
25B C43 CL22 single 1.795 0.020
25B C42 C43 single 1.390 0.020
25B H42 C42 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
25B CL22 C43 C42 120.000 3.000
25B CL22 C43 C44 120.000 3.000
25B C42 C43 C44 120.000 3.000
25B C43 C42 H42 120.000 3.000
25B C43 C42 C41 120.000 3.000
25B H42 C42 C41 120.000 3.000
25B C42 C41 H41 120.000 3.000
25B C42 C41 C40 120.000 3.000
25B H41 C41 C40 120.000 3.000
25B C43 C44 H44 120.000 3.000
25B C43 C44 C45 120.000 3.000
25B H44 C44 C45 120.000 3.000
25B C44 C45 H45 120.000 3.000
25B C44 C45 C40 120.000 3.000
25B H45 C45 C40 120.000 3.000
25B C45 C40 C39 120.000 3.000
25B C45 C40 C41 120.000 3.000
25B C39 C40 C41 120.000 3.000
25B C40 C39 O41 120.500 3.000
25B C40 C39 C19 120.000 3.000
25B O41 C39 C19 120.500 3.000
25B C39 C19 H19 108.810 3.000
25B C39 C19 C18 109.470 3.000
25B C39 C19 C14 109.470 3.000
25B H19 C19 C18 108.340 3.000
25B H19 C19 C14 108.340 3.000
25B C18 C19 C14 111.000 3.000
25B C19 C18 H18 109.470 3.000
25B C19 C18 H18A 109.470 3.000
25B C19 C18 C17 111.000 3.000
25B H18 C18 H18A 107.900 3.000
25B H18 C18 C17 109.470 3.000
25B H18A C18 C17 109.470 3.000
25B C18 C17 H17 109.470 3.000
25B C18 C17 H17A 109.470 3.000
25B C18 C17 C16 111.000 3.000
25B H17 C17 H17A 107.900 3.000
25B H17 C17 C16 109.470 3.000
25B H17A C17 C16 109.470 3.000
25B C17 C16 H16 109.470 3.000
25B C17 C16 H16A 109.470 3.000
25B C17 C16 C15 111.000 3.000
25B H16 C16 H16A 107.900 3.000
25B H16 C16 C15 109.470 3.000
25B H16A C16 C15 109.470 3.000
25B C16 C15 H15A 109.470 3.000
25B C16 C15 H15 109.470 3.000
25B C16 C15 C14 111.000 3.000
25B H15A C15 H15 107.900 3.000
25B H15A C15 C14 109.470 3.000
25B H15 C15 C14 109.470 3.000
25B C19 C14 H14 108.340 3.000
25B C19 C14 C13 109.470 3.000
25B C19 C14 C15 111.000 3.000
25B H14 C14 C13 108.810 3.000
25B H14 C14 C15 108.340 3.000
25B C13 C14 C15 109.470 3.000
25B C14 C13 O39 120.500 3.000
25B C14 C13 N12 116.500 3.000
25B O39 C13 N12 123.000 3.000
25B C13 N12 HN12 120.000 3.000
25B C13 N12 C11 121.500 3.000
25B HN12 N12 C11 118.500 3.000
25B N12 C11 H11 108.550 3.000
25B N12 C11 C20 110.000 3.000
25B N12 C11 C10 110.000 3.000
25B H11 C11 C20 108.340 3.000
25B H11 C11 C10 108.340 3.000
25B C20 C11 C10 109.470 3.000
25B C11 C20 H20 109.470 3.000
25B C11 C20 H20A 109.470 3.000
25B C11 C20 C21 111.000 3.000
25B H20 C20 H20A 107.900 3.000
25B H20 C20 C21 109.470 3.000
25B H20A C20 C21 109.470 3.000
25B C20 C21 H21 109.470 3.000
25B C20 C21 H21A 109.470 3.000
25B C20 C21 C23 111.000 3.000
25B H21 C21 H21A 107.900 3.000
25B H21 C21 C23 109.470 3.000
25B H21A C21 C23 109.470 3.000
25B C21 C23 H23 109.470 3.000
25B C21 C23 H23A 109.470 3.000
25B C21 C23 C24 111.000 3.000
25B H23 C23 H23A 107.900 3.000
25B H23 C23 C24 109.470 3.000
25B H23A C23 C24 109.470 3.000
25B C23 C24 H24B 109.470 3.000
25B C23 C24 H24A 109.470 3.000
25B C23 C24 H24 109.470 3.000
25B H24B C24 H24A 109.470 3.000
25B H24B C24 H24 109.470 3.000
25B H24A C24 H24 109.470 3.000
25B C11 C10 H10 109.470 3.000
25B C11 C10 H10A 109.470 3.000
25B C11 C10 C37 111.000 3.000
25B H10 C10 H10A 107.900 3.000
25B H10 C10 C37 109.470 3.000
25B H10A C10 C37 109.470 3.000
25B C10 C37 H37 109.470 3.000
25B C10 C37 H37A 109.470 3.000
25B C10 C37 S29 109.500 3.000
25B H37 C37 H37A 107.900 3.000
25B H37 C37 S29 109.500 3.000
25B H37A C37 S29 109.500 3.000
25B C37 S29 O38 109.500 3.000
25B C37 S29 O37 109.500 3.000
25B C37 S29 C29 109.500 3.000
25B O38 S29 O37 109.500 3.000
25B O38 S29 C29 109.500 3.000
25B O37 S29 C29 109.500 3.000
25B S29 C29 C34 120.000 3.000
25B S29 C29 C30 120.000 3.000
25B C34 C29 C30 120.000 3.000
25B C29 C34 H34 120.000 3.000
25B C29 C34 C33 120.000 3.000
25B H34 C34 C33 120.000 3.000
25B C34 C33 H33 120.000 3.000
25B C34 C33 C32 120.000 3.000
25B H33 C33 C32 120.000 3.000
25B C33 C32 H32 120.000 3.000
25B C33 C32 C31 120.000 3.000
25B H32 C32 C31 120.000 3.000
25B C32 C31 H31 120.000 3.000
25B C32 C31 C30 120.000 3.000
25B H31 C31 C30 120.000 3.000
25B C31 C30 H30 120.000 3.000
25B C31 C30 C29 120.000 3.000
25B H30 C30 C29 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
25B CONST_1 CL22 C43 C42 C41 180.000 0.000 0
25B CONST_2 C43 C42 C41 C40 0.000 0.000 0
25B CONST_3 CL22 C43 C44 C45 180.000 0.000 0
25B CONST_4 C43 C44 C45 C40 0.000 0.000 0
25B CONST_5 C44 C45 C40 C39 180.000 0.000 0
25B CONST_6 C45 C40 C41 C42 0.000 0.000 0
25B var_1 C45 C40 C39 C19 -0.258 20.000 1
25B var_2 C40 C39 C19 C14 154.998 20.000 3
25B var_3 C39 C19 C18 C17 180.000 20.000 3
25B var_4 C19 C18 C17 C16 60.000 20.000 3
25B var_5 C18 C17 C16 C15 -60.000 20.000 3
25B var_6 C17 C16 C15 C14 60.000 20.000 3
25B var_7 C39 C19 C14 C13 -60.000 20.000 3
25B var_8 C19 C14 C15 C16 -60.000 20.000 3
25B var_9 C19 C14 C13 N12 -179.989 20.000 3
25B CONST_7 C14 C13 N12 C11 180.000 0.000 0
25B var_10 C13 N12 C11 C10 -155.011 20.000 3
25B var_11 N12 C11 C20 C21 -64.990 20.000 3
25B var_12 C11 C20 C21 C23 180.000 20.000 3
25B var_13 C20 C21 C23 C24 -179.996 20.000 3
25B var_14 C21 C23 C24 H24 179.971 20.000 3
25B var_15 N12 C11 C10 C37 64.985 20.000 3
25B var_16 C11 C10 C37 S29 179.976 20.000 3
25B var_17 C10 C37 S29 C29 179.996 20.000 1
25B var_18 C37 S29 C29 C34 90.032 20.000 1
25B CONST_8 S29 C29 C30 C31 180.000 0.000 0
25B CONST_9 S29 C29 C34 C33 180.000 0.000 0
25B CONST_10 C29 C34 C33 C32 0.000 0.000 0
25B CONST_11 C34 C33 C32 C31 0.000 0.000 0
25B CONST_12 C33 C32 C31 C30 0.000 0.000 0
25B CONST_13 C32 C31 C30 C29 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
25B chir_01 S29 O38 O37 C29 negativ
25B chir_02 C11 C10 C20 N12 positiv
25B chir_03 C14 C13 C15 C19 positiv
25B chir_04 C19 C14 C18 C39 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
25B plan-1 C29 0.020
25B plan-1 S29 0.020
25B plan-1 C30 0.020
25B plan-1 C34 0.020
25B plan-1 C31 0.020
25B plan-1 C32 0.020
25B plan-1 C33 0.020
25B plan-1 H30 0.020
25B plan-1 H31 0.020
25B plan-1 H32 0.020
25B plan-1 H33 0.020
25B plan-1 H34 0.020
25B plan-2 N12 0.020
25B plan-2 C11 0.020
25B plan-2 C13 0.020
25B plan-2 HN12 0.020
25B plan-3 C13 0.020
25B plan-3 N12 0.020
25B plan-3 O39 0.020
25B plan-3 C14 0.020
25B plan-3 HN12 0.020
25B plan-4 C39 0.020
25B plan-4 C19 0.020
25B plan-4 O41 0.020
25B plan-4 C40 0.020
25B plan-5 C40 0.020
25B plan-5 C39 0.020
25B plan-5 C41 0.020
25B plan-5 C45 0.020
25B plan-5 C44 0.020
25B plan-5 C43 0.020
25B plan-5 C42 0.020
25B plan-5 H41 0.020
25B plan-5 H45 0.020
25B plan-5 H44 0.020
25B plan-5 CL22 0.020
25B plan-5 H42 0.020
# ------------------------------------------------------
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