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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
YAM YAM 'N-methyl-N-{3-[({2-[(2-oxo-2,3-dihyd' non-polymer 55 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YAM
#
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
YAM O26 O O 0.000 0.000 0.000 0.000
YAM C24 C CR5 0.000 -1.136 -0.420 0.072
YAM N25 N NR15 0.000 -1.533 -1.687 -0.131
YAM HN25 H H 0.000 -0.888 -2.466 -0.375
YAM C21 C CR56 0.000 -2.913 -1.840 0.024
YAM C15 C CR16 0.000 -3.723 -2.968 -0.098
YAM H15 H H 0.000 -3.282 -3.922 -0.359
YAM C16 C CR16 0.000 -5.082 -2.873 0.114
YAM H16 H H 0.000 -5.706 -3.753 0.018
YAM C23 C CH2 0.000 -2.371 0.385 0.413
YAM H23 H H 0.000 -2.558 1.178 -0.314
YAM H23A H H 0.000 -2.315 0.817 1.415
YAM C22 C CR56 0.000 -3.495 -0.625 0.361
YAM C14 C CR16 0.000 -4.851 -0.526 0.572
YAM H14 H H 0.000 -5.291 0.429 0.834
YAM C11 C CR6 0.000 -5.655 -1.652 0.449
YAM N9 N NH1 0.000 -7.035 -1.559 0.663
YAM HN9 H H 0.000 -7.531 -2.324 1.097
YAM C3 C CR6 0.000 -7.720 -0.418 0.278
YAM N2 N NRD6 0.000 -7.077 0.525 -0.394
YAM N4 N NRD6 0.000 -9.002 -0.298 0.591
YAM C5 C CR6 0.000 -9.686 0.785 0.236
YAM C6 C CR6 0.000 -9.034 1.796 -0.474
YAM C8 C CT 0.000 -9.772 3.040 -0.896
YAM F27 F F 0.000 -8.900 3.888 -1.587
YAM F28 F F 0.000 -10.263 3.699 0.236
YAM F29 F F 0.000 -10.840 2.689 -1.730
YAM C7 C CR16 0.000 -7.698 1.630 -0.780
YAM H7 H H 0.000 -7.163 2.395 -1.329
YAM N10 N NH1 0.000 -11.026 0.909 0.565
YAM HN10 H H 0.000 -11.539 1.734 0.291
YAM C12 C CH2 0.000 -11.699 -0.159 1.309
YAM H12 H H 0.000 -11.203 -0.299 2.271
YAM H12A H H 0.000 -11.651 -1.087 0.736
YAM C13 C CR6 0.000 -13.140 0.219 1.536
YAM C17 C CR16 0.000 -13.547 0.728 2.756
YAM H17 H H 0.000 -12.839 0.862 3.564
YAM C18 C CR16 0.000 -14.885 1.062 2.921
YAM H18 H H 0.000 -15.236 1.463 3.864
YAM C19 C CR16 0.000 -15.762 0.878 1.872
YAM H19 H H 0.000 -16.806 1.142 1.995
YAM N1 N NRD6 0.000 -15.347 0.385 0.720
YAM C20 C CR6 0.000 -14.080 0.055 0.523
YAM N30 N N 0.000 -13.686 -0.461 -0.706
YAM C35 C CH3 0.000 -13.181 0.436 -1.748
YAM H35B H H 0.000 -13.367 0.013 -2.702
YAM H35A H H 0.000 -13.671 1.373 -1.678
YAM H35 H H 0.000 -12.138 0.575 -1.623
YAM S31 S ST 0.000 -13.788 -2.089 -0.991
YAM O33 O OS 0.000 -13.696 -2.677 0.299
YAM O32 O OS 0.000 -12.797 -2.333 -1.981
YAM C34 C CH3 0.000 -15.448 -2.324 -1.681
YAM H34B H H 0.000 -15.574 -1.764 -2.584
YAM H34A H H 0.000 -15.629 -3.355 -1.908
YAM H34 H H 0.000 -16.201 -2.005 -0.991
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
YAM O26 n/a C24 START
YAM C24 O26 C23 .
YAM N25 C24 C21 .
YAM HN25 N25 . .
YAM C21 N25 C15 .
YAM C15 C21 C16 .
YAM H15 C15 . .
YAM C16 C15 H16 .
YAM H16 C16 . .
YAM C23 C24 C22 .
YAM H23 C23 . .
YAM H23A C23 . .
YAM C22 C23 C14 .
YAM C14 C22 C11 .
YAM H14 C14 . .
YAM C11 C14 N9 .
YAM N9 C11 C3 .
YAM HN9 N9 . .
YAM C3 N9 N4 .
YAM N2 C3 . .
YAM N4 C3 C5 .
YAM C5 N4 N10 .
YAM C6 C5 C7 .
YAM C8 C6 F29 .
YAM F27 C8 . .
YAM F28 C8 . .
YAM F29 C8 . .
YAM C7 C6 H7 .
YAM H7 C7 . .
YAM N10 C5 C12 .
YAM HN10 N10 . .
YAM C12 N10 C13 .
YAM H12 C12 . .
YAM H12A C12 . .
YAM C13 C12 C17 .
YAM C17 C13 C18 .
YAM H17 C17 . .
YAM C18 C17 C19 .
YAM H18 C18 . .
YAM C19 C18 N1 .
YAM H19 C19 . .
YAM N1 C19 C20 .
YAM C20 N1 N30 .
YAM N30 C20 S31 .
YAM C35 N30 H35 .
YAM H35B C35 . .
YAM H35A C35 . .
YAM H35 C35 . .
YAM S31 N30 C34 .
YAM O33 S31 . .
YAM O32 S31 . .
YAM C34 S31 H34 .
YAM H34B C34 . .
YAM H34A C34 . .
YAM H34 C34 . END
YAM N2 C7 . ADD
YAM C13 C20 . ADD
YAM C21 C22 . ADD
YAM C16 C11 . 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
YAM C35 N30 single 1.455 0.020
YAM H35 C35 single 1.059 0.020
YAM H35A C35 single 1.059 0.020
YAM H35B C35 single 1.059 0.020
YAM C34 S31 single 1.662 0.020
YAM H34 C34 single 1.059 0.020
YAM H34A C34 single 1.059 0.020
YAM H34B C34 single 1.059 0.020
YAM N2 C3 double 1.350 0.020
YAM N2 C7 single 1.337 0.020
YAM C7 C6 double 1.390 0.020
YAM H7 C7 single 1.083 0.020
YAM C6 C5 single 1.487 0.020
YAM C8 C6 single 1.500 0.020
YAM C17 C13 double 1.390 0.020
YAM C13 C12 single 1.511 0.020
YAM C13 C20 single 1.487 0.020
YAM C20 N1 double 1.350 0.020
YAM N30 C20 single 1.400 0.020
YAM C21 N25 single 1.340 0.020
YAM C21 C22 double 1.490 0.020
YAM C15 C21 single 1.390 0.020
YAM F28 C8 single 1.320 0.020
YAM F27 C8 single 1.320 0.020
YAM F29 C8 single 1.320 0.020
YAM C18 C17 single 1.390 0.020
YAM C19 C18 double 1.390 0.020
YAM H18 C18 single 1.083 0.020
YAM C16 C15 double 1.390 0.020
YAM C16 C11 single 1.390 0.020
YAM H16 C16 single 1.083 0.020
YAM N1 C19 single 1.337 0.020
YAM H19 C19 single 1.083 0.020
YAM O33 S31 double 1.436 0.020
YAM S31 N30 single 1.520 0.020
YAM O32 S31 double 1.436 0.020
YAM H17 C17 single 1.083 0.020
YAM C12 N10 single 1.450 0.020
YAM H12 C12 single 1.092 0.020
YAM H12A C12 single 1.092 0.020
YAM N10 C5 single 1.350 0.020
YAM HN10 N10 single 1.010 0.020
YAM C5 N4 double 1.350 0.020
YAM N4 C3 single 1.350 0.020
YAM C3 N9 single 1.350 0.020
YAM N9 C11 single 1.350 0.020
YAM HN9 N9 single 1.010 0.020
YAM C11 C14 double 1.390 0.020
YAM C14 C22 single 1.390 0.020
YAM H14 C14 single 1.083 0.020
YAM C22 C23 single 1.457 0.020
YAM C23 C24 single 1.510 0.020
YAM H23 C23 single 1.092 0.020
YAM H23A C23 single 1.092 0.020
YAM H15 C15 single 1.083 0.020
YAM N25 C24 single 1.340 0.020
YAM HN25 N25 single 1.040 0.020
YAM C24 O26 double 1.285 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
YAM O26 C24 N25 108.000 3.000
YAM O26 C24 C23 108.000 3.000
YAM N25 C24 C23 126.000 3.000
YAM C24 N25 HN25 126.000 3.000
YAM C24 N25 C21 108.000 3.000
YAM HN25 N25 C21 126.000 3.000
YAM N25 C21 C15 132.000 3.000
YAM N25 C21 C22 108.000 3.000
YAM C15 C21 C22 120.000 3.000
YAM C21 C15 H15 120.000 3.000
YAM C21 C15 C16 120.000 3.000
YAM H15 C15 C16 120.000 3.000
YAM C15 C16 H16 120.000 3.000
YAM C15 C16 C11 120.000 3.000
YAM H16 C16 C11 120.000 3.000
YAM C24 C23 H23 109.470 3.000
YAM C24 C23 H23A 109.470 3.000
YAM C24 C23 C22 109.500 3.000
YAM H23 C23 H23A 107.900 3.000
YAM H23 C23 C22 109.500 3.000
YAM H23A C23 C22 109.500 3.000
YAM C23 C22 C14 120.000 3.000
YAM C23 C22 C21 120.000 3.000
YAM C14 C22 C21 120.000 3.000
YAM C22 C14 H14 120.000 3.000
YAM C22 C14 C11 120.000 3.000
YAM H14 C14 C11 120.000 3.000
YAM C14 C11 N9 120.000 3.000
YAM C14 C11 C16 120.000 3.000
YAM N9 C11 C16 120.000 3.000
YAM C11 N9 HN9 120.000 3.000
YAM C11 N9 C3 120.000 3.000
YAM HN9 N9 C3 120.000 3.000
YAM N9 C3 N2 120.000 3.000
YAM N9 C3 N4 120.000 3.000
YAM N2 C3 N4 120.000 3.000
YAM C3 N2 C7 120.000 3.000
YAM C3 N4 C5 120.000 3.000
YAM N4 C5 C6 120.000 3.000
YAM N4 C5 N10 120.000 3.000
YAM C6 C5 N10 120.000 3.000
YAM C5 C6 C8 120.000 3.000
YAM C5 C6 C7 120.000 3.000
YAM C8 C6 C7 120.000 3.000
YAM C6 C8 F27 109.470 3.000
YAM C6 C8 F28 109.470 3.000
YAM C6 C8 F29 109.470 3.000
YAM F27 C8 F28 109.470 3.000
YAM F27 C8 F29 109.470 3.000
YAM F28 C8 F29 109.470 3.000
YAM C6 C7 H7 120.000 3.000
YAM C6 C7 N2 120.000 3.000
YAM H7 C7 N2 120.000 3.000
YAM C5 N10 HN10 120.000 3.000
YAM C5 N10 C12 120.000 3.000
YAM HN10 N10 C12 118.500 3.000
YAM N10 C12 H12 109.470 3.000
YAM N10 C12 H12A 109.470 3.000
YAM N10 C12 C13 109.500 3.000
YAM H12 C12 H12A 107.900 3.000
YAM H12 C12 C13 109.470 3.000
YAM H12A C12 C13 109.470 3.000
YAM C12 C13 C17 120.000 3.000
YAM C12 C13 C20 120.000 3.000
YAM C17 C13 C20 120.000 3.000
YAM C13 C17 H17 120.000 3.000
YAM C13 C17 C18 120.000 3.000
YAM H17 C17 C18 120.000 3.000
YAM C17 C18 H18 120.000 3.000
YAM C17 C18 C19 120.000 3.000
YAM H18 C18 C19 120.000 3.000
YAM C18 C19 H19 120.000 3.000
YAM C18 C19 N1 120.000 3.000
YAM H19 C19 N1 120.000 3.000
YAM C19 N1 C20 120.000 3.000
YAM N1 C20 N30 120.000 3.000
YAM N1 C20 C13 120.000 3.000
YAM N30 C20 C13 120.000 3.000
YAM C20 N30 C35 120.000 3.000
YAM C20 N30 S31 120.000 3.000
YAM C35 N30 S31 120.000 3.000
YAM N30 C35 H35B 109.470 3.000
YAM N30 C35 H35A 109.470 3.000
YAM N30 C35 H35 109.470 3.000
YAM H35B C35 H35A 109.470 3.000
YAM H35B C35 H35 109.470 3.000
YAM H35A C35 H35 109.470 3.000
YAM N30 S31 O33 109.500 3.000
YAM N30 S31 O32 109.500 3.000
YAM N30 S31 C34 109.500 3.000
YAM O33 S31 O32 109.500 3.000
YAM O33 S31 C34 109.500 3.000
YAM O32 S31 C34 109.500 3.000
YAM S31 C34 H34B 109.500 3.000
YAM S31 C34 H34A 109.500 3.000
YAM S31 C34 H34 109.500 3.000
YAM H34B C34 H34A 109.470 3.000
YAM H34B C34 H34 109.470 3.000
YAM H34A C34 H34 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
YAM CONST_1 O26 C24 N25 C21 180.000 0.000 0
YAM CONST_2 C24 N25 C21 C15 180.000 0.000 0
YAM CONST_3 N25 C21 C22 C23 0.000 0.000 0
YAM CONST_4 N25 C21 C15 C16 180.000 0.000 0
YAM CONST_5 C21 C15 C16 C11 0.000 0.000 0
YAM CONST_6 C15 C16 C11 C14 0.000 0.000 0
YAM CONST_7 O26 C24 C23 C22 180.000 0.000 0
YAM CONST_8 C24 C23 C22 C14 180.000 0.000 0
YAM CONST_9 C23 C22 C14 C11 180.000 0.000 0
YAM CONST_10 C22 C14 C11 N9 180.000 0.000 0
YAM var_1 C14 C11 N9 C3 35.593 20.000 1
YAM var_2 C11 N9 C3 N4 -174.166 20.000 1
YAM CONST_11 N9 C3 N2 C7 180.000 0.000 0
YAM CONST_12 C3 N2 C7 C6 0.000 0.000 0
YAM CONST_13 N9 C3 N4 C5 180.000 0.000 0
YAM CONST_14 C3 N4 C5 N10 180.000 0.000 0
YAM CONST_15 N4 C5 C6 C7 0.000 0.000 0
YAM var_3 C5 C6 C8 F29 -59.981 20.000 1
YAM CONST_16 C5 C6 C7 N2 0.000 0.000 0
YAM var_4 N4 C5 N10 C12 0.047 20.000 1
YAM var_5 C5 N10 C12 C13 -179.999 20.000 3
YAM var_6 N10 C12 C13 C17 -100.387 20.000 2
YAM CONST_17 C12 C13 C20 N1 180.000 0.000 0
YAM CONST_18 C12 C13 C17 C18 180.000 0.000 0
YAM CONST_19 C13 C17 C18 C19 0.000 0.000 0
YAM CONST_20 C17 C18 C19 N1 0.000 0.000 0
YAM CONST_21 C18 C19 N1 C20 0.000 0.000 0
YAM CONST_22 C19 N1 C20 N30 180.000 0.000 0
YAM var_7 N1 C20 N30 S31 -87.229 20.000 1
YAM var_8 C20 N30 C35 H35 87.120 20.000 1
YAM var_9 C20 N30 S31 C34 89.971 20.000 1
YAM var_10 N30 S31 C34 H34 -60.010 20.000 1
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
YAM chir_01 C8 C6 F29 F28 negativ
YAM chir_02 S31 C34 O33 O32 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
YAM plan-1 N2 0.020
YAM plan-1 C7 0.020
YAM plan-1 C3 0.020
YAM plan-1 C6 0.020
YAM plan-1 C5 0.020
YAM plan-1 N4 0.020
YAM plan-1 H7 0.020
YAM plan-1 C8 0.020
YAM plan-1 N10 0.020
YAM plan-1 N9 0.020
YAM plan-1 HN10 0.020
YAM plan-1 HN9 0.020
YAM plan-2 C13 0.020
YAM plan-2 C20 0.020
YAM plan-2 C17 0.020
YAM plan-2 C12 0.020
YAM plan-2 C18 0.020
YAM plan-2 C19 0.020
YAM plan-2 N1 0.020
YAM plan-2 N30 0.020
YAM plan-2 H18 0.020
YAM plan-2 H19 0.020
YAM plan-2 H17 0.020
YAM plan-3 C21 0.020
YAM plan-3 C22 0.020
YAM plan-3 C15 0.020
YAM plan-3 N25 0.020
YAM plan-3 C23 0.020
YAM plan-3 C24 0.020
YAM plan-3 C14 0.020
YAM plan-3 C16 0.020
YAM plan-3 H15 0.020
YAM plan-3 HN25 0.020
YAM plan-3 O26 0.020
YAM plan-3 C11 0.020
YAM plan-3 H16 0.020
YAM plan-3 N9 0.020
YAM plan-3 H14 0.020
YAM plan-3 HN9 0.020
YAM plan-4 N30 0.020
YAM plan-4 C35 0.020
YAM plan-4 C20 0.020
YAM plan-4 S31 0.020
YAM plan-5 N10 0.020
YAM plan-5 C12 0.020
YAM plan-5 C5 0.020
YAM plan-5 HN10 0.020
YAM plan-6 N9 0.020
YAM plan-6 C3 0.020
YAM plan-6 C11 0.020
YAM plan-6 HN9 0.020
# ------------------------------------------------------
|
