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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
732 732 '5-(4-chlorophenyl)-N-[(1S)-1-cyclohe' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_732
#
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
732 O19 O O 0.000 0.000 0.000 0.000
732 C18 C C 0.000 0.218 0.163 -1.182
732 N20 N NH1 0.000 1.474 0.045 -1.658
732 H221 H H 0.000 1.668 0.255 -2.627
732 C21 C CH3 0.000 2.556 -0.388 -0.771
732 H231 H H 0.000 2.338 -1.351 -0.386
732 H21A H H 0.000 3.467 -0.424 -1.311
732 H21 H H 0.000 2.653 0.296 0.033
732 C16 C CH1 0.000 -0.914 0.497 -2.118
732 H16 H H 0.000 -0.763 -0.022 -3.075
732 C17 C CH1 0.000 -0.950 2.008 -2.356
732 H17 H H 0.000 0.009 2.335 -2.781
732 C26 C CH2 0.000 -1.192 2.727 -1.029
732 H26 H H 0.000 -0.386 2.486 -0.333
732 H26A H H 0.000 -2.145 2.402 -0.607
732 C25 C CH2 0.000 -1.228 4.239 -1.266
732 H25 H H 0.000 -0.274 4.564 -1.688
732 H25A H H 0.000 -1.399 4.753 -0.318
732 C24 C CH2 0.000 -2.358 4.574 -2.242
732 H24 H H 0.000 -2.384 5.653 -2.410
732 H24A H H 0.000 -3.311 4.250 -1.818
732 C23 C CH2 0.000 -2.116 3.854 -3.570
732 H23 H H 0.000 -1.163 4.180 -3.993
732 H23A H H 0.000 -2.923 4.095 -4.266
732 C22 C CH2 0.000 -2.081 2.344 -3.332
732 H22A H H 0.000 -1.910 1.830 -4.280
732 H22 H H 0.000 -3.035 2.020 -2.910
732 N15 N NH1 0.000 -2.182 0.066 -1.524
732 HN15 H H 0.000 -2.742 0.722 -0.998
732 C13 C C 0.000 -2.602 -1.206 -1.678
732 O14 O O 0.000 -1.926 -1.996 -2.312
732 C11 C CR5 0.000 -3.869 -1.636 -1.084
732 C10 C CR15 0.000 -4.412 -2.901 -1.165
732 H10 H H 0.000 -3.986 -3.755 -1.676
732 C9 C CR15 0.000 -5.620 -2.866 -0.459
732 H9 H H 0.000 -6.307 -3.691 -0.320
732 O12 O O2 0.000 -4.712 -0.863 -0.366
732 C7 C CR5 0.000 -5.769 -1.597 0.020
732 C2 C CR6 0.000 -6.907 -1.109 0.826
732 C3 C CR16 0.000 -7.952 -1.973 1.157
732 H3 H H 0.000 -7.931 -3.004 0.825
732 C4 C CR16 0.000 -9.012 -1.511 1.908
732 H4 H H 0.000 -9.824 -2.180 2.166
732 C5 C CR6 0.000 -9.041 -0.193 2.334
732 CL8 CL CL 0.000 -10.379 0.380 3.280
732 C6 C CR16 0.000 -8.004 0.667 2.014
732 H6 H H 0.000 -8.028 1.694 2.357
732 C1 C CR16 0.000 -6.941 0.219 1.258
732 H1 H H 0.000 -6.135 0.895 1.000
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
732 O19 n/a C18 START
732 C18 O19 C16 .
732 N20 C18 C21 .
732 H221 N20 . .
732 C21 N20 H21 .
732 H231 C21 . .
732 H21A C21 . .
732 H21 C21 . .
732 C16 C18 N15 .
732 H16 C16 . .
732 C17 C16 C26 .
732 H17 C17 . .
732 C26 C17 C25 .
732 H26 C26 . .
732 H26A C26 . .
732 C25 C26 C24 .
732 H25 C25 . .
732 H25A C25 . .
732 C24 C25 C23 .
732 H24 C24 . .
732 H24A C24 . .
732 C23 C24 C22 .
732 H23 C23 . .
732 H23A C23 . .
732 C22 C23 H22 .
732 H22A C22 . .
732 H22 C22 . .
732 N15 C16 C13 .
732 HN15 N15 . .
732 C13 N15 C11 .
732 O14 C13 . .
732 C11 C13 O12 .
732 C10 C11 C9 .
732 H10 C10 . .
732 C9 C10 H9 .
732 H9 C9 . .
732 O12 C11 C7 .
732 C7 O12 C2 .
732 C2 C7 C3 .
732 C3 C2 C4 .
732 H3 C3 . .
732 C4 C3 C5 .
732 H4 C4 . .
732 C5 C4 C6 .
732 CL8 C5 . .
732 C6 C5 C1 .
732 H6 C6 . .
732 C1 C6 H1 .
732 H1 C1 . END
732 C1 C2 . ADD
732 C7 C9 . ADD
732 C17 C22 . 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
732 C1 C2 single 1.390 0.020
732 H1 C1 single 1.083 0.020
732 C2 C7 single 1.490 0.020
732 C3 C2 double 1.390 0.020
732 H3 C3 single 1.083 0.020
732 C4 C3 single 1.390 0.020
732 H4 C4 single 1.083 0.020
732 C5 C4 double 1.390 0.020
732 C6 C5 single 1.390 0.020
732 C1 C6 double 1.390 0.020
732 H6 C6 single 1.083 0.020
732 C7 C9 double 1.387 0.020
732 C7 O12 single 1.370 0.020
732 CL8 C5 single 1.795 0.020
732 C9 C10 single 1.380 0.020
732 H9 C9 single 1.083 0.020
732 C10 C11 double 1.387 0.020
732 H10 C10 single 1.083 0.020
732 C11 C13 single 1.490 0.020
732 O12 C11 single 1.370 0.020
732 O14 C13 double 1.220 0.020
732 C13 N15 single 1.330 0.020
732 N15 C16 single 1.450 0.020
732 HN15 N15 single 1.010 0.020
732 H16 C16 single 1.099 0.020
732 C17 C16 single 1.524 0.020
732 C26 C17 single 1.524 0.020
732 H17 C17 single 1.099 0.020
732 C16 C18 single 1.500 0.020
732 N20 C18 single 1.330 0.020
732 C18 O19 double 1.220 0.020
732 C21 N20 single 1.450 0.020
732 H21 C21 single 1.059 0.020
732 H21A C21 single 1.059 0.020
732 C17 C22 single 1.524 0.020
732 H22 C22 single 1.092 0.020
732 H22A C22 single 1.092 0.020
732 C22 C23 single 1.524 0.020
732 C23 C24 single 1.524 0.020
732 H23 C23 single 1.092 0.020
732 H23A C23 single 1.092 0.020
732 C24 C25 single 1.524 0.020
732 H24 C24 single 1.092 0.020
732 H24A C24 single 1.092 0.020
732 C25 C26 single 1.524 0.020
732 H25 C25 single 1.092 0.020
732 H25A C25 single 1.092 0.020
732 H26 C26 single 1.092 0.020
732 H26A C26 single 1.092 0.020
732 H221 N20 single 1.010 0.020
732 H231 C21 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
732 O19 C18 N20 123.000 3.000
732 O19 C18 C16 120.500 3.000
732 N20 C18 C16 116.500 3.000
732 C18 N20 H221 120.000 3.000
732 C18 N20 C21 121.500 3.000
732 H221 N20 C21 118.500 3.000
732 N20 C21 H231 109.470 3.000
732 N20 C21 H21A 109.470 3.000
732 N20 C21 H21 109.470 3.000
732 H231 C21 H21A 109.470 3.000
732 H231 C21 H21 109.470 3.000
732 H21A C21 H21 109.470 3.000
732 C18 C16 H16 108.810 3.000
732 C18 C16 C17 109.470 3.000
732 C18 C16 N15 111.600 3.000
732 H16 C16 C17 108.340 3.000
732 H16 C16 N15 108.550 3.000
732 C17 C16 N15 110.000 3.000
732 C16 C17 H17 108.340 3.000
732 C16 C17 C26 111.000 3.000
732 C16 C17 C22 111.000 3.000
732 H17 C17 C26 108.340 3.000
732 H17 C17 C22 108.340 3.000
732 C26 C17 C22 109.470 3.000
732 C17 C26 H26 109.470 3.000
732 C17 C26 H26A 109.470 3.000
732 C17 C26 C25 111.000 3.000
732 H26 C26 H26A 107.900 3.000
732 H26 C26 C25 109.470 3.000
732 H26A C26 C25 109.470 3.000
732 C26 C25 H25 109.470 3.000
732 C26 C25 H25A 109.470 3.000
732 C26 C25 C24 111.000 3.000
732 H25 C25 H25A 107.900 3.000
732 H25 C25 C24 109.470 3.000
732 H25A C25 C24 109.470 3.000
732 C25 C24 H24 109.470 3.000
732 C25 C24 H24A 109.470 3.000
732 C25 C24 C23 111.000 3.000
732 H24 C24 H24A 107.900 3.000
732 H24 C24 C23 109.470 3.000
732 H24A C24 C23 109.470 3.000
732 C24 C23 H23 109.470 3.000
732 C24 C23 H23A 109.470 3.000
732 C24 C23 C22 111.000 3.000
732 H23 C23 H23A 107.900 3.000
732 H23 C23 C22 109.470 3.000
732 H23A C23 C22 109.470 3.000
732 C23 C22 H22A 109.470 3.000
732 C23 C22 H22 109.470 3.000
732 C23 C22 C17 111.000 3.000
732 H22A C22 H22 107.900 3.000
732 H22A C22 C17 109.470 3.000
732 H22 C22 C17 109.470 3.000
732 C16 N15 HN15 118.500 3.000
732 C16 N15 C13 121.500 3.000
732 HN15 N15 C13 120.000 3.000
732 N15 C13 O14 123.000 3.000
732 N15 C13 C11 120.000 3.000
732 O14 C13 C11 120.500 3.000
732 C13 C11 C10 126.000 3.000
732 C13 C11 O12 108.000 3.000
732 C10 C11 O12 108.000 3.000
732 C11 C10 H10 126.000 3.000
732 C11 C10 C9 108.000 3.000
732 H10 C10 C9 126.000 3.000
732 C10 C9 H9 126.000 3.000
732 C10 C9 C7 108.000 3.000
732 H9 C9 C7 126.000 3.000
732 C11 O12 C7 108.000 3.000
732 O12 C7 C2 126.000 3.000
732 O12 C7 C9 108.000 3.000
732 C2 C7 C9 126.000 3.000
732 C7 C2 C3 120.000 3.000
732 C7 C2 C1 120.000 3.000
732 C3 C2 C1 120.000 3.000
732 C2 C3 H3 120.000 3.000
732 C2 C3 C4 120.000 3.000
732 H3 C3 C4 120.000 3.000
732 C3 C4 H4 120.000 3.000
732 C3 C4 C5 120.000 3.000
732 H4 C4 C5 120.000 3.000
732 C4 C5 CL8 120.000 3.000
732 C4 C5 C6 120.000 3.000
732 CL8 C5 C6 120.000 3.000
732 C5 C6 H6 120.000 3.000
732 C5 C6 C1 120.000 3.000
732 H6 C6 C1 120.000 3.000
732 C6 C1 H1 120.000 3.000
732 C6 C1 C2 120.000 3.000
732 H1 C1 C2 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
732 CONST_1 O19 C18 N20 C21 0.000 0.000 0
732 var_1 C18 N20 C21 H21 -60.040 20.000 1
732 var_2 O19 C18 C16 N15 -22.002 20.000 3
732 var_3 C18 C16 C17 C26 -61.276 20.000 3
732 var_4 C16 C17 C22 C23 180.000 20.000 3
732 var_5 C16 C17 C26 C25 180.000 20.000 3
732 var_6 C17 C26 C25 C24 60.000 20.000 3
732 var_7 C26 C25 C24 C23 -60.000 20.000 3
732 var_8 C25 C24 C23 C22 60.000 20.000 3
732 var_9 C24 C23 C22 C17 -60.000 20.000 3
732 var_10 C18 C16 N15 C13 -85.023 20.000 3
732 CONST_2 C16 N15 C13 C11 180.000 0.000 0
732 var_11 N15 C13 C11 O12 0.305 20.000 1
732 CONST_3 C13 C11 C10 C9 180.000 0.000 0
732 CONST_4 C11 C10 C9 C7 0.000 0.000 0
732 CONST_5 C13 C11 O12 C7 180.000 0.000 0
732 CONST_6 C11 O12 C7 C2 180.000 0.000 0
732 CONST_7 O12 C7 C9 C10 0.000 0.000 0
732 var_12 O12 C7 C2 C3 179.673 20.000 1
732 CONST_8 C7 C2 C3 C4 180.000 0.000 0
732 CONST_9 C2 C3 C4 C5 0.000 0.000 0
732 CONST_10 C3 C4 C5 C6 0.000 0.000 0
732 CONST_11 C4 C5 C6 C1 0.000 0.000 0
732 CONST_12 C5 C6 C1 C2 0.000 0.000 0
732 CONST_13 C6 C1 C2 C7 180.000 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
732 chir_01 C16 N15 C17 C18 negativ
732 chir_02 C17 C16 C22 C26 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
732 plan-1 C1 0.020
732 plan-1 C2 0.020
732 plan-1 C6 0.020
732 plan-1 H1 0.020
732 plan-1 C3 0.020
732 plan-1 C4 0.020
732 plan-1 C5 0.020
732 plan-1 C7 0.020
732 plan-1 H3 0.020
732 plan-1 H4 0.020
732 plan-1 CL8 0.020
732 plan-1 H6 0.020
732 plan-2 C7 0.020
732 plan-2 C2 0.020
732 plan-2 C9 0.020
732 plan-2 O12 0.020
732 plan-2 C10 0.020
732 plan-2 C11 0.020
732 plan-2 H9 0.020
732 plan-2 H10 0.020
732 plan-2 C13 0.020
732 plan-3 C13 0.020
732 plan-3 C11 0.020
732 plan-3 O14 0.020
732 plan-3 N15 0.020
732 plan-3 HN15 0.020
732 plan-4 N15 0.020
732 plan-4 C13 0.020
732 plan-4 C16 0.020
732 plan-4 HN15 0.020
732 plan-5 C18 0.020
732 plan-5 C16 0.020
732 plan-5 O19 0.020
732 plan-5 N20 0.020
732 plan-5 H221 0.020
732 plan-6 N20 0.020
732 plan-6 C18 0.020
732 plan-6 C21 0.020
732 plan-6 H221 0.020
# ------------------------------------------------------
|
