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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
976 976 '(2S)-2-(6-chloro-2-methyl-4-phenylqu' non-polymer 44 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_976
#
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
976 O2 O OC -0.500 0.000 0.000 0.000
976 C12 C C 0.000 -1.167 -0.442 0.093
976 O1 O OC -0.500 -1.456 -1.258 0.996
976 C11 C CH1 0.000 -2.223 0.009 -0.882
976 H11 H H 0.000 -2.346 1.099 -0.811
976 C13 C CH2 0.000 -1.798 -0.365 -2.304
976 H13 H H 0.000 -2.603 -0.121 -3.000
976 H13A H H 0.000 -1.591 -1.437 -2.351
976 C14 C CH2 0.000 -0.539 0.416 -2.682
976 H14 H H 0.000 0.264 0.170 -1.984
976 H14A H H 0.000 -0.748 1.487 -2.633
976 C15 C CH3 0.000 -0.114 0.042 -4.104
976 H15B H H 0.000 -0.892 0.280 -4.783
976 H15A H H 0.000 0.760 0.581 -4.369
976 H15 H H 0.000 0.089 -0.998 -4.154
976 C8 C CR6 0.000 -3.530 -0.666 -0.554
976 C7 C CR6 0.000 -3.626 -2.052 -0.576
976 C16 C CH3 0.000 -2.407 -2.864 -0.932
976 H16B H H 0.000 -1.535 -2.342 -0.631
976 H16A H H 0.000 -2.448 -3.799 -0.435
976 H16 H H 0.000 -2.380 -3.022 -1.978
976 N N NRD6 0.000 -4.746 -2.674 -0.297
976 C9 C CR6 0.000 -4.647 0.093 -0.230
976 C5 C CR66 0.000 -5.850 -0.593 0.070
976 C4 C CR66 0.000 -5.860 -2.009 0.024
976 C3 C CR16 0.000 -7.053 -2.693 0.322
976 H3 H H 0.000 -7.080 -3.775 0.292
976 C2 C CR16 0.000 -8.171 -1.990 0.646
976 H2 H H 0.000 -9.087 -2.522 0.874
976 C6 C CR16 0.000 -7.020 0.099 0.408
976 H6 H H 0.000 -7.020 1.182 0.445
976 C1 C CR6 0.000 -8.158 -0.597 0.690
976 CL CL CL 0.000 -9.607 0.262 1.110
976 C10 C CR6 0.000 -4.582 1.573 -0.197
976 C21 C CR16 0.000 -4.337 2.289 -1.369
976 H21 H H 0.000 -4.189 1.765 -2.305
976 C20 C CR16 0.000 -4.284 3.667 -1.333
976 H20 H H 0.000 -4.104 4.225 -2.244
976 C19 C CR16 0.000 -4.460 4.338 -0.137
976 H19 H H 0.000 -4.411 5.420 -0.113
976 C18 C CR16 0.000 -4.698 3.634 1.030
976 H18 H H 0.000 -4.837 4.165 1.963
976 C17 C CR16 0.000 -4.759 2.255 1.006
976 H17 H H 0.000 -4.944 1.705 1.920
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
976 O2 n/a C12 START
976 C12 O2 C11 .
976 O1 C12 . .
976 C11 C12 C8 .
976 H11 C11 . .
976 C13 C11 C14 .
976 H13 C13 . .
976 H13A C13 . .
976 C14 C13 C15 .
976 H14 C14 . .
976 H14A C14 . .
976 C15 C14 H15 .
976 H15B C15 . .
976 H15A C15 . .
976 H15 C15 . .
976 C8 C11 C9 .
976 C7 C8 N .
976 C16 C7 H16 .
976 H16B C16 . .
976 H16A C16 . .
976 H16 C16 . .
976 N C7 . .
976 C9 C8 C10 .
976 C5 C9 C6 .
976 C4 C5 C3 .
976 C3 C4 C2 .
976 H3 C3 . .
976 C2 C3 H2 .
976 H2 C2 . .
976 C6 C5 C1 .
976 H6 C6 . .
976 C1 C6 CL .
976 CL C1 . .
976 C10 C9 C21 .
976 C21 C10 C20 .
976 H21 C21 . .
976 C20 C21 C19 .
976 H20 C20 . .
976 C19 C20 C18 .
976 H19 C19 . .
976 C18 C19 C17 .
976 H18 C18 . .
976 C17 C18 H17 .
976 H17 C17 . END
976 N C4 . ADD
976 C1 C2 . ADD
976 C10 C17 . 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
976 N C4 double 1.350 0.020
976 N C7 single 1.350 0.020
976 CL C1 single 1.795 0.020
976 C1 C2 single 1.390 0.020
976 C1 C6 double 1.390 0.020
976 O1 C12 deloc 1.250 0.020
976 C2 C3 double 1.390 0.020
976 C12 O2 deloc 1.250 0.020
976 C3 C4 single 1.390 0.020
976 C4 C5 single 1.490 0.020
976 C6 C5 single 1.390 0.020
976 C5 C9 double 1.490 0.020
976 C7 C8 double 1.487 0.020
976 C16 C7 single 1.506 0.020
976 C9 C8 single 1.487 0.020
976 C8 C11 single 1.480 0.020
976 C10 C9 single 1.487 0.020
976 C10 C17 double 1.390 0.020
976 C21 C10 single 1.390 0.020
976 C11 C12 single 1.500 0.020
976 C13 C11 single 1.524 0.020
976 C14 C13 single 1.524 0.020
976 C15 C14 single 1.513 0.020
976 C17 C18 single 1.390 0.020
976 C18 C19 double 1.390 0.020
976 C19 C20 single 1.390 0.020
976 C20 C21 double 1.390 0.020
976 H2 C2 single 1.083 0.020
976 H3 C3 single 1.083 0.020
976 H6 C6 single 1.083 0.020
976 H11 C11 single 1.099 0.020
976 H13 C13 single 1.092 0.020
976 H13A C13 single 1.092 0.020
976 H14 C14 single 1.092 0.020
976 H14A C14 single 1.092 0.020
976 H15 C15 single 1.059 0.020
976 H15A C15 single 1.059 0.020
976 H15B C15 single 1.059 0.020
976 H16 C16 single 1.059 0.020
976 H16A C16 single 1.059 0.020
976 H16B C16 single 1.059 0.020
976 H17 C17 single 1.083 0.020
976 H18 C18 single 1.083 0.020
976 H19 C19 single 1.083 0.020
976 H20 C20 single 1.083 0.020
976 H21 C21 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
976 O2 C12 O1 123.000 3.000
976 O2 C12 C11 118.500 3.000
976 O1 C12 C11 118.500 3.000
976 C12 C11 H11 108.810 3.000
976 C12 C11 C13 109.470 3.000
976 C12 C11 C8 109.500 3.000
976 H11 C11 C13 108.340 3.000
976 H11 C11 C8 109.470 3.000
976 C13 C11 C8 109.470 3.000
976 C11 C13 H13 109.470 3.000
976 C11 C13 H13A 109.470 3.000
976 C11 C13 C14 111.000 3.000
976 H13 C13 H13A 107.900 3.000
976 H13 C13 C14 109.470 3.000
976 H13A C13 C14 109.470 3.000
976 C13 C14 H14 109.470 3.000
976 C13 C14 H14A 109.470 3.000
976 C13 C14 C15 111.000 3.000
976 H14 C14 H14A 107.900 3.000
976 H14 C14 C15 109.470 3.000
976 H14A C14 C15 109.470 3.000
976 C14 C15 H15B 109.470 3.000
976 C14 C15 H15A 109.470 3.000
976 C14 C15 H15 109.470 3.000
976 H15B C15 H15A 109.470 3.000
976 H15B C15 H15 109.470 3.000
976 H15A C15 H15 109.470 3.000
976 C11 C8 C7 120.000 3.000
976 C11 C8 C9 120.000 3.000
976 C7 C8 C9 120.000 3.000
976 C8 C7 C16 120.000 3.000
976 C8 C7 N 120.000 3.000
976 C16 C7 N 120.000 3.000
976 C7 C16 H16B 109.470 3.000
976 C7 C16 H16A 109.470 3.000
976 C7 C16 H16 109.470 3.000
976 H16B C16 H16A 109.470 3.000
976 H16B C16 H16 109.470 3.000
976 H16A C16 H16 109.470 3.000
976 C7 N C4 120.000 3.000
976 C8 C9 C5 120.000 3.000
976 C8 C9 C10 120.000 3.000
976 C5 C9 C10 120.000 3.000
976 C9 C5 C4 120.000 3.000
976 C9 C5 C6 120.000 3.000
976 C4 C5 C6 120.000 3.000
976 C5 C4 C3 120.000 3.000
976 C5 C4 N 120.000 3.000
976 C3 C4 N 120.000 3.000
976 C4 C3 H3 120.000 3.000
976 C4 C3 C2 120.000 3.000
976 H3 C3 C2 120.000 3.000
976 C3 C2 H2 120.000 3.000
976 C3 C2 C1 120.000 3.000
976 H2 C2 C1 120.000 3.000
976 C5 C6 H6 120.000 3.000
976 C5 C6 C1 120.000 3.000
976 H6 C6 C1 120.000 3.000
976 C6 C1 CL 120.000 3.000
976 C6 C1 C2 120.000 3.000
976 CL C1 C2 120.000 3.000
976 C9 C10 C21 120.000 3.000
976 C9 C10 C17 120.000 3.000
976 C21 C10 C17 120.000 3.000
976 C10 C21 H21 120.000 3.000
976 C10 C21 C20 120.000 3.000
976 H21 C21 C20 120.000 3.000
976 C21 C20 H20 120.000 3.000
976 C21 C20 C19 120.000 3.000
976 H20 C20 C19 120.000 3.000
976 C20 C19 H19 120.000 3.000
976 C20 C19 C18 120.000 3.000
976 H19 C19 C18 120.000 3.000
976 C19 C18 H18 120.000 3.000
976 C19 C18 C17 120.000 3.000
976 H18 C18 C17 120.000 3.000
976 C18 C17 H17 120.000 3.000
976 C18 C17 C10 120.000 3.000
976 H17 C17 C10 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
976 var_1 O2 C12 C11 C8 179.966 20.000 3
976 var_2 C12 C11 C13 C14 -64.996 20.000 3
976 var_3 C11 C13 C14 C15 180.000 20.000 3
976 var_4 C13 C14 C15 H15 -59.962 20.000 3
976 var_5 C12 C11 C8 C9 120.070 20.000 1
976 CONST_1 C11 C8 C7 N 180.000 0.000 0
976 var_6 C8 C7 C16 H16 -90.064 20.000 1
976 CONST_2 C8 C7 N C4 0.000 0.000 0
976 CONST_3 C7 N C4 C5 0.000 0.000 0
976 CONST_4 C11 C8 C9 C10 0.000 0.000 0
976 CONST_5 C8 C9 C5 C6 180.000 0.000 0
976 CONST_6 C9 C5 C4 C3 180.000 0.000 0
976 CONST_7 C5 C4 C3 C2 0.000 0.000 0
976 CONST_8 C4 C3 C2 C1 0.000 0.000 0
976 CONST_9 C9 C5 C6 C1 180.000 0.000 0
976 CONST_10 C5 C6 C1 CL 180.000 0.000 0
976 CONST_11 C6 C1 C2 C3 0.000 0.000 0
976 CONST_12 C8 C9 C10 C21 0.000 0.000 0
976 CONST_13 C9 C10 C17 C18 180.000 0.000 0
976 CONST_14 C9 C10 C21 C20 180.000 0.000 0
976 CONST_15 C10 C21 C20 C19 0.000 0.000 0
976 CONST_16 C21 C20 C19 C18 0.000 0.000 0
976 CONST_17 C20 C19 C18 C17 0.000 0.000 0
976 CONST_18 C19 C18 C17 C10 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
976 chir_01 C11 C8 C12 C13 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
976 plan-1 N 0.020
976 plan-1 C4 0.020
976 plan-1 C7 0.020
976 plan-1 C8 0.020
976 plan-1 C9 0.020
976 plan-1 C3 0.020
976 plan-1 C5 0.020
976 plan-1 C6 0.020
976 plan-1 C1 0.020
976 plan-1 H6 0.020
976 plan-1 C16 0.020
976 plan-1 C11 0.020
976 plan-1 C10 0.020
976 plan-1 C2 0.020
976 plan-1 CL 0.020
976 plan-1 H2 0.020
976 plan-1 H3 0.020
976 plan-2 C10 0.020
976 plan-2 C9 0.020
976 plan-2 C17 0.020
976 plan-2 C21 0.020
976 plan-2 C18 0.020
976 plan-2 C19 0.020
976 plan-2 C20 0.020
976 plan-2 H17 0.020
976 plan-2 H18 0.020
976 plan-2 H19 0.020
976 plan-2 H20 0.020
976 plan-2 H21 0.020
976 plan-3 C12 0.020
976 plan-3 O1 0.020
976 plan-3 O2 0.020
976 plan-3 C11 0.020
# ------------------------------------------------------
|
