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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
CTM CTM '"(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTM
#
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
CTM CL25 CL CL 0.000 0.000 0.000 0.000
CTM C21 C CR6 0.000 -1.689 0.384 0.109
CTM C23 C CR16 0.000 -2.091 1.562 0.715
CTM H23 H H 0.000 -1.351 2.241 1.121
CTM C15 C CR16 0.000 -3.432 1.873 0.804
CTM H15 H H 0.000 -3.745 2.795 1.278
CTM C24 C CR16 0.000 -2.631 -0.492 -0.407
CTM H24 H H 0.000 -2.311 -1.413 -0.877
CTM C16 C CR16 0.000 -3.974 -0.192 -0.324
CTM H16 H H 0.000 -4.709 -0.878 -0.727
CTM C9 C CR6 0.000 -4.385 0.997 0.282
CTM C2 C CR5 0.000 -5.824 1.323 0.375
CTM S3 S S2 0.000 -6.497 2.775 1.113
CTM C5 C CR15 0.000 -8.122 2.214 0.721
CTM H5 H H 0.000 -9.045 2.735 0.947
CTM C4 C CR5 0.000 -8.018 1.036 0.098
CTM N1 N NRD5 0.000 -6.797 0.585 -0.075
CTM C17 C CH2 0.000 -9.228 0.274 -0.379
CTM H17 H H 0.000 -9.258 -0.703 0.109
CTM H17A H H 0.000 -9.169 0.137 -1.461
CTM O19 O O2 0.000 -10.411 1.007 -0.054
CTM C18 C CR6 0.000 -11.599 0.454 -0.417
CTM C12 C CR16 0.000 -12.786 1.112 -0.134
CTM H12 H H 0.000 -12.768 2.067 0.377
CTM C10 C CR6 0.000 -13.992 0.548 -0.503
CTM C27 C CH3 0.000 -15.283 1.262 -0.196
CTM H27B H H 0.000 -15.097 2.300 -0.098
CTM H27A H H 0.000 -15.972 1.100 -0.984
CTM H27 H H 0.000 -15.687 0.888 0.708
CTM C22 C CR16 0.000 -11.625 -0.771 -1.068
CTM H22 H H 0.000 -10.699 -1.289 -1.287
CTM C14 C CR16 0.000 -12.833 -1.330 -1.435
CTM H14 H H 0.000 -12.854 -2.287 -1.943
CTM C7 C CR6 0.000 -14.016 -0.671 -1.155
CTM C8 C CH2 0.000 -15.333 -1.283 -1.558
CTM H8 H H 0.000 -15.167 -2.009 -2.356
CTM H8A H H 0.000 -16.004 -0.499 -1.914
CTM C11 C CH1 0.000 -15.958 -1.984 -0.351
CTM H11 H H 0.000 -16.038 -1.274 0.484
CTM C6 C C 0.000 -17.333 -2.485 -0.718
CTM O20 O OC -0.500 -18.240 -1.671 -1.000
CTM O13 O OC -0.500 -17.564 -3.714 -0.740
CTM O26 O O2 0.000 -15.138 -3.087 0.039
CTM C28 C CH2 0.000 -15.190 -3.385 1.435
CTM H28 H H 0.000 -16.216 -3.630 1.717
CTM H28A H H 0.000 -14.855 -2.516 2.006
CTM C29 C CH3 0.000 -14.279 -4.577 1.736
CTM H29B H H 0.000 -13.281 -4.342 1.463
CTM H29A H H 0.000 -14.314 -4.802 2.772
CTM H29 H H 0.000 -14.602 -5.423 1.183
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
CTM CL25 n/a C21 START
CTM C21 CL25 C24 .
CTM C23 C21 C15 .
CTM H23 C23 . .
CTM C15 C23 H15 .
CTM H15 C15 . .
CTM C24 C21 C16 .
CTM H24 C24 . .
CTM C16 C24 C9 .
CTM H16 C16 . .
CTM C9 C16 C2 .
CTM C2 C9 S3 .
CTM S3 C2 C5 .
CTM C5 S3 C4 .
CTM H5 C5 . .
CTM C4 C5 C17 .
CTM N1 C4 . .
CTM C17 C4 O19 .
CTM H17 C17 . .
CTM H17A C17 . .
CTM O19 C17 C18 .
CTM C18 O19 C22 .
CTM C12 C18 C10 .
CTM H12 C12 . .
CTM C10 C12 C27 .
CTM C27 C10 H27 .
CTM H27B C27 . .
CTM H27A C27 . .
CTM H27 C27 . .
CTM C22 C18 C14 .
CTM H22 C22 . .
CTM C14 C22 C7 .
CTM H14 C14 . .
CTM C7 C14 C8 .
CTM C8 C7 C11 .
CTM H8 C8 . .
CTM H8A C8 . .
CTM C11 C8 O26 .
CTM H11 C11 . .
CTM C6 C11 O13 .
CTM O20 C6 . .
CTM O13 C6 . .
CTM O26 C11 C28 .
CTM C28 O26 C29 .
CTM H28 C28 . .
CTM H28A C28 . .
CTM C29 C28 H29 .
CTM H29B C29 . .
CTM H29A C29 . .
CTM H29 C29 . END
CTM N1 C2 . ADD
CTM C7 C10 . ADD
CTM C9 C15 . 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
CTM N1 C2 double 1.350 0.020
CTM N1 C4 single 1.350 0.020
CTM S3 C2 single 1.745 0.020
CTM C2 C9 single 1.490 0.020
CTM C5 S3 single 1.745 0.020
CTM C4 C5 double 1.387 0.020
CTM C17 C4 single 1.510 0.020
CTM C6 C11 single 1.500 0.020
CTM O13 C6 deloc 1.250 0.020
CTM O20 C6 deloc 1.250 0.020
CTM C8 C7 single 1.511 0.020
CTM C7 C10 double 1.487 0.020
CTM C7 C14 single 1.390 0.020
CTM C11 C8 single 1.524 0.020
CTM C9 C15 double 1.390 0.020
CTM C9 C16 single 1.390 0.020
CTM C10 C12 single 1.390 0.020
CTM C27 C10 single 1.506 0.020
CTM O26 C11 single 1.426 0.020
CTM C12 C18 double 1.390 0.020
CTM C14 C22 double 1.390 0.020
CTM C15 C23 single 1.390 0.020
CTM C16 C24 double 1.390 0.020
CTM O19 C17 single 1.426 0.020
CTM C18 O19 single 1.370 0.020
CTM C22 C18 single 1.390 0.020
CTM C23 C21 double 1.390 0.020
CTM C24 C21 single 1.390 0.020
CTM C21 CL25 single 1.795 0.020
CTM C28 O26 single 1.426 0.020
CTM C29 C28 single 1.513 0.020
CTM H5 C5 single 1.083 0.020
CTM H8 C8 single 1.092 0.020
CTM H8A C8 single 1.092 0.020
CTM H11 C11 single 1.099 0.020
CTM H12 C12 single 1.083 0.020
CTM H14 C14 single 1.083 0.020
CTM H15 C15 single 1.083 0.020
CTM H16 C16 single 1.083 0.020
CTM H17 C17 single 1.092 0.020
CTM H17A C17 single 1.092 0.020
CTM H22 C22 single 1.083 0.020
CTM H23 C23 single 1.083 0.020
CTM H24 C24 single 1.083 0.020
CTM H27 C27 single 1.059 0.020
CTM H27A C27 single 1.059 0.020
CTM H27B C27 single 1.059 0.020
CTM H28 C28 single 1.092 0.020
CTM H28A C28 single 1.092 0.020
CTM H29 C29 single 1.059 0.020
CTM H29A C29 single 1.059 0.020
CTM H29B C29 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
CTM CL25 C21 C23 120.000 3.000
CTM CL25 C21 C24 120.000 3.000
CTM C23 C21 C24 120.000 3.000
CTM C21 C23 H23 120.000 3.000
CTM C21 C23 C15 120.000 3.000
CTM H23 C23 C15 120.000 3.000
CTM C23 C15 H15 120.000 3.000
CTM C23 C15 C9 120.000 3.000
CTM H15 C15 C9 120.000 3.000
CTM C21 C24 H24 120.000 3.000
CTM C21 C24 C16 120.000 3.000
CTM H24 C24 C16 120.000 3.000
CTM C24 C16 H16 120.000 3.000
CTM C24 C16 C9 120.000 3.000
CTM H16 C16 C9 120.000 3.000
CTM C16 C9 C2 120.000 3.000
CTM C16 C9 C15 120.000 3.000
CTM C2 C9 C15 120.000 3.000
CTM C9 C2 S3 108.000 3.000
CTM C9 C2 N1 126.000 3.000
CTM S3 C2 N1 108.000 3.000
CTM C2 S3 C5 89.834 3.000
CTM S3 C5 H5 108.000 3.000
CTM S3 C5 C4 108.000 3.000
CTM H5 C5 C4 126.000 3.000
CTM C5 C4 N1 108.000 3.000
CTM C5 C4 C17 126.000 3.000
CTM N1 C4 C17 126.000 3.000
CTM C4 N1 C2 108.000 3.000
CTM C4 C17 H17 109.470 3.000
CTM C4 C17 H17A 109.470 3.000
CTM C4 C17 O19 109.500 3.000
CTM H17 C17 H17A 107.900 3.000
CTM H17 C17 O19 109.470 3.000
CTM H17A C17 O19 109.470 3.000
CTM C17 O19 C18 120.000 3.000
CTM O19 C18 C12 120.000 3.000
CTM O19 C18 C22 120.000 3.000
CTM C12 C18 C22 120.000 3.000
CTM C18 C12 H12 120.000 3.000
CTM C18 C12 C10 120.000 3.000
CTM H12 C12 C10 120.000 3.000
CTM C12 C10 C27 120.000 3.000
CTM C12 C10 C7 120.000 3.000
CTM C27 C10 C7 120.000 3.000
CTM C10 C27 H27B 109.470 3.000
CTM C10 C27 H27A 109.470 3.000
CTM C10 C27 H27 109.470 3.000
CTM H27B C27 H27A 109.470 3.000
CTM H27B C27 H27 109.470 3.000
CTM H27A C27 H27 109.470 3.000
CTM C18 C22 H22 120.000 3.000
CTM C18 C22 C14 120.000 3.000
CTM H22 C22 C14 120.000 3.000
CTM C22 C14 H14 120.000 3.000
CTM C22 C14 C7 120.000 3.000
CTM H14 C14 C7 120.000 3.000
CTM C14 C7 C8 120.000 3.000
CTM C14 C7 C10 120.000 3.000
CTM C8 C7 C10 120.000 3.000
CTM C7 C8 H8 109.470 3.000
CTM C7 C8 H8A 109.470 3.000
CTM C7 C8 C11 109.470 3.000
CTM H8 C8 H8A 107.900 3.000
CTM H8 C8 C11 109.470 3.000
CTM H8A C8 C11 109.470 3.000
CTM C8 C11 H11 108.340 3.000
CTM C8 C11 C6 109.470 3.000
CTM C8 C11 O26 109.470 3.000
CTM H11 C11 C6 108.810 3.000
CTM H11 C11 O26 109.470 3.000
CTM C6 C11 O26 109.470 3.000
CTM C11 C6 O20 118.500 3.000
CTM C11 C6 O13 118.500 3.000
CTM O20 C6 O13 123.000 3.000
CTM C11 O26 C28 111.800 3.000
CTM O26 C28 H28 109.470 3.000
CTM O26 C28 H28A 109.470 3.000
CTM O26 C28 C29 109.470 3.000
CTM H28 C28 H28A 107.900 3.000
CTM H28 C28 C29 109.470 3.000
CTM H28A C28 C29 109.470 3.000
CTM C28 C29 H29B 109.470 3.000
CTM C28 C29 H29A 109.470 3.000
CTM C28 C29 H29 109.470 3.000
CTM H29B C29 H29A 109.470 3.000
CTM H29B C29 H29 109.470 3.000
CTM H29A C29 H29 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
CTM CONST_1 CL25 C21 C23 C15 180.000 0.000 0
CTM CONST_2 C21 C23 C15 C9 0.000 0.000 0
CTM CONST_3 CL25 C21 C24 C16 180.000 0.000 0
CTM CONST_4 C21 C24 C16 C9 0.000 0.000 0
CTM CONST_5 C24 C16 C9 C2 180.000 0.000 0
CTM CONST_6 C16 C9 C15 C23 0.000 0.000 0
CTM var_1 C16 C9 C2 S3 179.678 20.000 1
CTM CONST_7 C9 C2 S3 C5 180.000 0.000 0
CTM CONST_8 C2 S3 C5 C4 0.000 0.000 0
CTM CONST_9 S3 C5 C4 C17 180.000 0.000 0
CTM CONST_10 C5 C4 N1 C2 0.000 0.000 0
CTM CONST_11 C4 N1 C2 C9 180.000 0.000 0
CTM var_2 C5 C4 C17 O19 -0.009 20.000 2
CTM var_3 C4 C17 O19 C18 179.985 20.000 1
CTM var_4 C17 O19 C18 C22 0.288 20.000 1
CTM CONST_12 O19 C18 C12 C10 180.000 0.000 0
CTM CONST_13 C18 C12 C10 C27 180.000 0.000 0
CTM var_5 C12 C10 C27 H27 -95.814 20.000 1
CTM CONST_14 O19 C18 C22 C14 180.000 0.000 0
CTM CONST_15 C18 C22 C14 C7 0.000 0.000 0
CTM CONST_16 C22 C14 C7 C8 180.000 0.000 0
CTM CONST_17 C14 C7 C10 C12 0.000 0.000 0
CTM var_6 C14 C7 C8 C11 98.806 20.000 2
CTM var_7 C7 C8 C11 O26 -65.246 20.000 3
CTM var_8 C8 C11 C6 O13 115.011 20.000 3
CTM var_9 C8 C11 O26 C28 150.020 20.000 1
CTM var_10 C11 O26 C28 C29 179.963 20.000 1
CTM var_11 O26 C28 C29 H29 -60.010 20.000 3
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
CTM chir_01 C11 C6 C8 O26 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
CTM plan-1 N1 0.020
CTM plan-1 C2 0.020
CTM plan-1 C4 0.020
CTM plan-1 S3 0.020
CTM plan-1 C5 0.020
CTM plan-1 C9 0.020
CTM plan-1 C17 0.020
CTM plan-1 H5 0.020
CTM plan-2 C6 0.020
CTM plan-2 C11 0.020
CTM plan-2 O13 0.020
CTM plan-2 O20 0.020
CTM plan-3 C7 0.020
CTM plan-3 C8 0.020
CTM plan-3 C10 0.020
CTM plan-3 C14 0.020
CTM plan-3 C12 0.020
CTM plan-3 C18 0.020
CTM plan-3 C22 0.020
CTM plan-3 C27 0.020
CTM plan-3 H12 0.020
CTM plan-3 H14 0.020
CTM plan-3 O19 0.020
CTM plan-3 H22 0.020
CTM plan-4 C9 0.020
CTM plan-4 C2 0.020
CTM plan-4 C15 0.020
CTM plan-4 C16 0.020
CTM plan-4 C21 0.020
CTM plan-4 C23 0.020
CTM plan-4 C24 0.020
CTM plan-4 H15 0.020
CTM plan-4 H16 0.020
CTM plan-4 CL25 0.020
CTM plan-4 H23 0.020
CTM plan-4 H24 0.020
# ------------------------------------------------------
|
