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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
C3D C3D '(5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-' non-polymer 62 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C3D
#
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
C3D O7 O OH1 0.000 0.000 0.000 0.000
C3D HO7 H H 0.000 -0.384 0.100 -0.882
C3D C7 C CR6 0.000 -0.570 0.900 0.847
C3D C6 C CR16 0.000 -0.544 0.675 2.224
C3D H6 H H 0.000 -0.065 -0.216 2.611
C3D C8 C CR16 0.000 -1.172 2.047 0.343
C3D H8 H H 0.000 -1.192 2.225 -0.725
C3D C9 C CR16 0.000 -1.750 2.969 1.215
C3D H9 H H 0.000 -2.215 3.862 0.816
C3D C10 C CR6 0.000 -1.737 2.755 2.606
C3D C5 C CR6 0.000 -1.130 1.589 3.113
C3D C4 C CH2 0.000 -1.022 1.321 4.592
C3D H41 H H 0.000 0.012 1.522 4.879
C3D H42 H H 0.000 -1.241 0.261 4.742
C3D C3 C CH2 0.000 -1.963 2.163 5.451
C3D H32 H H 0.000 -1.646 2.095 6.494
C3D H31 H H 0.000 -2.977 1.769 5.355
C3D C1 C CH1 0.000 -2.405 3.780 3.519
C3D H1 H H 0.000 -2.040 4.761 3.185
C3D C2 C CH1 0.000 -1.938 3.633 5.001
C3D H2 H H 0.000 -0.878 3.923 5.005
C3D C11 C CR6 0.000 -2.628 4.602 5.949
C3D C16 C CR16 0.000 -3.702 4.168 6.723
C3D H16 H H 0.000 -4.044 3.143 6.650
C3D C15 C CR16 0.000 -4.335 5.057 7.591
C3D H15 H H 0.000 -5.170 4.722 8.194
C3D C14 C CR16 0.000 -3.893 6.377 7.684
C3D H14 H H 0.000 -4.385 7.066 8.359
C3D C13 C CR16 0.000 -2.817 6.808 6.907
C3D H13 H H 0.000 -2.474 7.832 6.978
C3D C12 C CR16 0.000 -2.184 5.919 6.039
C3D H12 H H 0.000 -1.348 6.251 5.435
C3D C17 C CR6 0.000 -3.923 3.814 3.339
C3D C22 C CR16 0.000 -4.606 2.639 3.054
C3D H22 H H 0.000 -4.068 1.704 2.960
C3D C21 C CR16 0.000 -5.991 2.671 2.891
C3D H21 H H 0.000 -6.531 1.759 2.668
C3D C20 C CR6 0.000 -6.681 3.878 3.015
C3D C19 C CR16 0.000 -5.985 5.052 3.302
C3D H19 H H 0.000 -6.520 5.989 3.398
C3D C18 C CR16 0.000 -4.599 5.020 3.465
C3D H18 H H 0.000 -4.056 5.929 3.689
C3D O23 O O2 0.000 -8.032 3.910 2.858
C3D C24 C CH2 0.000 -8.749 4.901 3.593
C3D H241 H H 0.000 -8.829 5.810 2.994
C3D H242 H H 0.000 -8.216 5.122 4.520
C3D C25 C CH2 0.000 -10.138 4.382 3.916
C3D H251 H H 0.000 -10.054 3.457 4.490
C3D H252 H H 0.000 -10.677 4.185 2.987
C3D N26 N NT 0.000 -10.866 5.384 4.703
C3D C27 C CH2 0.000 -12.199 4.895 5.061
C3D H272 H H 0.000 -12.182 4.216 5.916
C3D H271 H H 0.000 -12.708 4.413 4.224
C3D C30 C CH2 0.000 -11.106 6.592 3.912
C3D H301 H H 0.000 -11.445 6.369 2.898
C3D H302 H H 0.000 -10.233 7.245 3.867
C3D C29 C CH2 0.000 -12.222 7.285 4.680
C3D H291 H H 0.000 -12.926 7.778 4.007
C3D H292 H H 0.000 -11.826 8.014 5.390
C3D C28 C CH2 0.000 -12.937 6.171 5.439
C3D H282 H H 0.000 -13.984 6.090 5.139
C3D H281 H H 0.000 -12.879 6.320 6.519
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
C3D O7 n/a C7 START
C3D HO7 O7 . .
C3D C7 O7 C8 .
C3D C6 C7 H6 .
C3D H6 C6 . .
C3D C8 C7 C9 .
C3D H8 C8 . .
C3D C9 C8 C10 .
C3D H9 C9 . .
C3D C10 C9 C1 .
C3D C5 C10 C4 .
C3D C4 C5 C3 .
C3D H41 C4 . .
C3D H42 C4 . .
C3D C3 C4 H31 .
C3D H32 C3 . .
C3D H31 C3 . .
C3D C1 C10 C17 .
C3D H1 C1 . .
C3D C2 C1 C11 .
C3D H2 C2 . .
C3D C11 C2 C16 .
C3D C16 C11 C15 .
C3D H16 C16 . .
C3D C15 C16 C14 .
C3D H15 C15 . .
C3D C14 C15 C13 .
C3D H14 C14 . .
C3D C13 C14 C12 .
C3D H13 C13 . .
C3D C12 C13 H12 .
C3D H12 C12 . .
C3D C17 C1 C22 .
C3D C22 C17 C21 .
C3D H22 C22 . .
C3D C21 C22 C20 .
C3D H21 C21 . .
C3D C20 C21 O23 .
C3D C19 C20 C18 .
C3D H19 C19 . .
C3D C18 C19 H18 .
C3D H18 C18 . .
C3D O23 C20 C24 .
C3D C24 O23 C25 .
C3D H241 C24 . .
C3D H242 C24 . .
C3D C25 C24 N26 .
C3D H251 C25 . .
C3D H252 C25 . .
C3D N26 C25 C30 .
C3D C27 N26 H271 .
C3D H272 C27 . .
C3D H271 C27 . .
C3D C30 N26 C29 .
C3D H301 C30 . .
C3D H302 C30 . .
C3D C29 C30 C28 .
C3D H291 C29 . .
C3D H292 C29 . .
C3D C28 C29 H281 .
C3D H282 C28 . .
C3D H281 C28 . END
C3D C2 C3 . ADD
C3D C5 C6 . ADD
C3D C11 C12 . ADD
C3D C17 C18 . ADD
C3D C27 C28 . 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
C3D C17 C1 single 1.480 0.020
C3D C1 C10 single 1.480 0.020
C3D C2 C1 single 1.524 0.020
C3D H1 C1 single 1.099 0.020
C3D C2 C3 single 1.524 0.020
C3D C11 C2 single 1.480 0.020
C3D H2 C2 single 1.099 0.020
C3D C3 C4 single 1.524 0.020
C3D H31 C3 single 1.092 0.020
C3D H32 C3 single 1.092 0.020
C3D C4 C5 single 1.511 0.020
C3D H41 C4 single 1.092 0.020
C3D H42 C4 single 1.092 0.020
C3D C5 C6 double 1.390 0.020
C3D C5 C10 single 1.487 0.020
C3D C6 C7 single 1.390 0.020
C3D H6 C6 single 1.083 0.020
C3D C7 O7 single 1.362 0.020
C3D C8 C7 double 1.390 0.020
C3D C9 C8 single 1.390 0.020
C3D H8 C8 single 1.083 0.020
C3D C10 C9 double 1.390 0.020
C3D H9 C9 single 1.083 0.020
C3D C16 C11 single 1.390 0.020
C3D C11 C12 double 1.390 0.020
C3D C12 C13 single 1.390 0.020
C3D H12 C12 single 1.083 0.020
C3D C13 C14 double 1.390 0.020
C3D H13 C13 single 1.083 0.020
C3D C14 C15 single 1.390 0.020
C3D H14 C14 single 1.083 0.020
C3D C15 C16 double 1.390 0.020
C3D H15 C15 single 1.083 0.020
C3D H16 C16 single 1.083 0.020
C3D C17 C18 double 1.390 0.020
C3D C22 C17 single 1.390 0.020
C3D C18 C19 single 1.390 0.020
C3D H18 C18 single 1.083 0.020
C3D C19 C20 double 1.390 0.020
C3D H19 C19 single 1.083 0.020
C3D O23 C20 single 1.370 0.020
C3D C20 C21 single 1.390 0.020
C3D C21 C22 double 1.390 0.020
C3D H21 C21 single 1.083 0.020
C3D H22 C22 single 1.083 0.020
C3D C25 C24 single 1.524 0.020
C3D C24 O23 single 1.426 0.020
C3D H241 C24 single 1.092 0.020
C3D H242 C24 single 1.092 0.020
C3D N26 C25 single 1.469 0.020
C3D H251 C25 single 1.092 0.020
C3D H252 C25 single 1.092 0.020
C3D C27 C28 single 1.524 0.020
C3D C27 N26 single 1.469 0.020
C3D H271 C27 single 1.092 0.020
C3D H272 C27 single 1.092 0.020
C3D C28 C29 single 1.524 0.020
C3D H281 C28 single 1.092 0.020
C3D H282 C28 single 1.092 0.020
C3D HO7 O7 single 0.967 0.020
C3D C30 N26 single 1.469 0.020
C3D C29 C30 single 1.524 0.020
C3D H291 C29 single 1.092 0.020
C3D H292 C29 single 1.092 0.020
C3D H301 C30 single 1.092 0.020
C3D H302 C30 single 1.092 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
C3D HO7 O7 C7 109.470 3.000
C3D O7 C7 C6 120.000 3.000
C3D O7 C7 C8 120.000 3.000
C3D C6 C7 C8 120.000 3.000
C3D C7 C6 H6 120.000 3.000
C3D C7 C6 C5 120.000 3.000
C3D H6 C6 C5 120.000 3.000
C3D C7 C8 H8 120.000 3.000
C3D C7 C8 C9 120.000 3.000
C3D H8 C8 C9 120.000 3.000
C3D C8 C9 H9 120.000 3.000
C3D C8 C9 C10 120.000 3.000
C3D H9 C9 C10 120.000 3.000
C3D C9 C10 C5 120.000 3.000
C3D C9 C10 C1 120.000 3.000
C3D C5 C10 C1 120.000 3.000
C3D C10 C5 C4 120.000 3.000
C3D C10 C5 C6 120.000 3.000
C3D C4 C5 C6 120.000 3.000
C3D C5 C4 H41 109.470 3.000
C3D C5 C4 H42 109.470 3.000
C3D C5 C4 C3 109.470 3.000
C3D H41 C4 H42 107.900 3.000
C3D H41 C4 C3 109.470 3.000
C3D H42 C4 C3 109.470 3.000
C3D C4 C3 H32 109.470 3.000
C3D C4 C3 H31 109.470 3.000
C3D C4 C3 C2 111.000 3.000
C3D H32 C3 H31 107.900 3.000
C3D H32 C3 C2 109.470 3.000
C3D H31 C3 C2 109.470 3.000
C3D C10 C1 H1 109.470 3.000
C3D C10 C1 C2 109.470 3.000
C3D C10 C1 C17 109.500 3.000
C3D H1 C1 C2 108.340 3.000
C3D H1 C1 C17 109.470 3.000
C3D C2 C1 C17 109.470 3.000
C3D C1 C2 H2 108.340 3.000
C3D C1 C2 C11 109.470 3.000
C3D C1 C2 C3 111.000 3.000
C3D H2 C2 C11 109.470 3.000
C3D H2 C2 C3 108.340 3.000
C3D C11 C2 C3 109.470 3.000
C3D C2 C11 C16 120.000 3.000
C3D C2 C11 C12 120.000 3.000
C3D C16 C11 C12 120.000 3.000
C3D C11 C16 H16 120.000 3.000
C3D C11 C16 C15 120.000 3.000
C3D H16 C16 C15 120.000 3.000
C3D C16 C15 H15 120.000 3.000
C3D C16 C15 C14 120.000 3.000
C3D H15 C15 C14 120.000 3.000
C3D C15 C14 H14 120.000 3.000
C3D C15 C14 C13 120.000 3.000
C3D H14 C14 C13 120.000 3.000
C3D C14 C13 H13 120.000 3.000
C3D C14 C13 C12 120.000 3.000
C3D H13 C13 C12 120.000 3.000
C3D C13 C12 H12 120.000 3.000
C3D C13 C12 C11 120.000 3.000
C3D H12 C12 C11 120.000 3.000
C3D C1 C17 C22 120.000 3.000
C3D C1 C17 C18 120.000 3.000
C3D C22 C17 C18 120.000 3.000
C3D C17 C22 H22 120.000 3.000
C3D C17 C22 C21 120.000 3.000
C3D H22 C22 C21 120.000 3.000
C3D C22 C21 H21 120.000 3.000
C3D C22 C21 C20 120.000 3.000
C3D H21 C21 C20 120.000 3.000
C3D C21 C20 C19 120.000 3.000
C3D C21 C20 O23 120.000 3.000
C3D C19 C20 O23 120.000 3.000
C3D C20 C19 H19 120.000 3.000
C3D C20 C19 C18 120.000 3.000
C3D H19 C19 C18 120.000 3.000
C3D C19 C18 H18 120.000 3.000
C3D C19 C18 C17 120.000 3.000
C3D H18 C18 C17 120.000 3.000
C3D C20 O23 C24 120.000 3.000
C3D O23 C24 H241 109.470 3.000
C3D O23 C24 H242 109.470 3.000
C3D O23 C24 C25 109.470 3.000
C3D H241 C24 H242 107.900 3.000
C3D H241 C24 C25 109.470 3.000
C3D H242 C24 C25 109.470 3.000
C3D C24 C25 H251 109.470 3.000
C3D C24 C25 H252 109.470 3.000
C3D C24 C25 N26 109.470 3.000
C3D H251 C25 H252 107.900 3.000
C3D H251 C25 N26 109.470 3.000
C3D H252 C25 N26 109.470 3.000
C3D C25 N26 C27 109.470 3.000
C3D C25 N26 C30 109.470 3.000
C3D C27 N26 C30 109.470 3.000
C3D N26 C27 H272 109.470 3.000
C3D N26 C27 H271 109.470 3.000
C3D N26 C27 C28 109.470 3.000
C3D H272 C27 H271 107.900 3.000
C3D H272 C27 C28 109.470 3.000
C3D H271 C27 C28 109.470 3.000
C3D N26 C30 H301 109.470 3.000
C3D N26 C30 H302 109.470 3.000
C3D N26 C30 C29 109.470 3.000
C3D H301 C30 H302 107.900 3.000
C3D H301 C30 C29 109.470 3.000
C3D H302 C30 C29 109.470 3.000
C3D C30 C29 H291 109.470 3.000
C3D C30 C29 H292 109.470 3.000
C3D C30 C29 C28 111.000 3.000
C3D H291 C29 H292 107.900 3.000
C3D H291 C29 C28 109.470 3.000
C3D H292 C29 C28 109.470 3.000
C3D C29 C28 H282 109.470 3.000
C3D C29 C28 H281 109.470 3.000
C3D C29 C28 C27 111.000 3.000
C3D H282 C28 H281 107.900 3.000
C3D H282 C28 C27 109.470 3.000
C3D H281 C28 C27 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
C3D var_1 HO7 O7 C7 C8 -22.328 20.000 1
C3D CONST_1 O7 C7 C6 C5 180.000 0.000 0
C3D CONST_2 O7 C7 C8 C9 180.000 0.000 0
C3D CONST_3 C7 C8 C9 C10 0.000 0.000 0
C3D CONST_4 C8 C9 C10 C1 180.000 0.000 0
C3D CONST_5 C9 C10 C5 C4 180.000 0.000 0
C3D CONST_6 C10 C5 C6 C7 0.000 0.000 0
C3D var_2 C10 C5 C4 C3 30.000 20.000 2
C3D var_3 C5 C4 C3 C2 -60.000 20.000 3
C3D var_4 C9 C10 C1 C17 60.000 20.000 1
C3D var_5 C10 C1 C2 C11 180.000 20.000 3
C3D var_6 C1 C2 C3 C4 60.000 20.000 3
C3D var_7 C1 C2 C11 C16 99.346 20.000 1
C3D CONST_7 C2 C11 C12 C13 180.000 0.000 0
C3D CONST_8 C2 C11 C16 C15 180.000 0.000 0
C3D CONST_9 C11 C16 C15 C14 0.000 0.000 0
C3D CONST_10 C16 C15 C14 C13 0.000 0.000 0
C3D CONST_11 C15 C14 C13 C12 0.000 0.000 0
C3D CONST_12 C14 C13 C12 C11 0.000 0.000 0
C3D var_8 C10 C1 C17 C22 34.568 20.000 1
C3D CONST_13 C1 C17 C18 C19 180.000 0.000 0
C3D CONST_14 C1 C17 C22 C21 180.000 0.000 0
C3D CONST_15 C17 C22 C21 C20 0.000 0.000 0
C3D CONST_16 C22 C21 C20 O23 180.000 0.000 0
C3D CONST_17 C21 C20 C19 C18 0.000 0.000 0
C3D CONST_18 C20 C19 C18 C17 0.000 0.000 0
C3D var_9 C21 C20 O23 C24 149.875 20.000 1
C3D var_10 C20 O23 C24 C25 -149.726 20.000 1
C3D var_11 O23 C24 C25 N26 178.486 20.000 3
C3D var_12 C24 C25 N26 C30 65.431 20.000 1
C3D var_13 C25 N26 C27 C28 -150.000 20.000 1
C3D var_14 N26 C27 C28 C29 30.000 20.000 3
C3D var_15 C25 N26 C30 C29 150.000 20.000 1
C3D var_16 N26 C30 C29 C28 -30.000 20.000 3
C3D var_17 C30 C29 C28 C27 0.000 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
C3D chir_01 C1 C2 C10 C17 negativ
C3D chir_02 C2 C1 C3 C11 positiv
C3D chir_03 N26 C25 C27 C30 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
C3D plan-1 C5 0.020
C3D plan-1 C4 0.020
C3D plan-1 C6 0.020
C3D plan-1 C10 0.020
C3D plan-1 C7 0.020
C3D plan-1 C8 0.020
C3D plan-1 C9 0.020
C3D plan-1 H6 0.020
C3D plan-1 O7 0.020
C3D plan-1 H8 0.020
C3D plan-1 H9 0.020
C3D plan-1 C1 0.020
C3D plan-2 C11 0.020
C3D plan-2 C2 0.020
C3D plan-2 C12 0.020
C3D plan-2 C16 0.020
C3D plan-2 C13 0.020
C3D plan-2 C14 0.020
C3D plan-2 C15 0.020
C3D plan-2 H12 0.020
C3D plan-2 H13 0.020
C3D plan-2 H14 0.020
C3D plan-2 H15 0.020
C3D plan-2 H16 0.020
C3D plan-3 C17 0.020
C3D plan-3 C1 0.020
C3D plan-3 C18 0.020
C3D plan-3 C22 0.020
C3D plan-3 C19 0.020
C3D plan-3 C20 0.020
C3D plan-3 C21 0.020
C3D plan-3 H18 0.020
C3D plan-3 H19 0.020
C3D plan-3 O23 0.020
C3D plan-3 H21 0.020
C3D plan-3 H22 0.020
# ------------------------------------------------------
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