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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
3A1 3A1 'N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phe' non-polymer 82 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3A1
#
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
3A1 O80 O OC -0.500 0.000 0.000 0.000
3A1 C79 C C 0.000 -0.924 -0.747 0.392
3A1 O81 O OC -0.500 -0.903 -1.211 1.553
3A1 C72 C CH1 0.000 -2.063 -1.087 -0.535
3A1 H72 H H 0.000 -2.577 -0.164 -0.837
3A1 C74 C CH2 0.000 -1.516 -1.795 -1.776
3A1 H74 H H 0.000 -0.882 -1.106 -2.338
3A1 H74A H H 0.000 -2.347 -2.118 -2.406
3A1 O75 O OH1 0.000 -0.748 -2.932 -1.376
3A1 HO75 H H 0.000 -0.402 -3.380 -2.161
3A1 N70 N NH1 0.000 -3.007 -1.969 0.154
3A1 HN70 H H 0.000 -2.691 -2.547 0.919
3A1 C67 C C 0.000 -4.297 -2.009 -0.234
3A1 O68 O O 0.000 -4.676 -1.314 -1.153
3A1 C50 C CH1 0.000 -5.269 -2.916 0.476
3A1 H50 H H 0.000 -5.319 -2.640 1.538
3A1 C52 C CH2 0.000 -4.800 -4.367 0.347
3A1 H52 H H 0.000 -3.775 -4.452 0.714
3A1 H52A H H 0.000 -4.835 -4.668 -0.702
3A1 C53 C CH2 0.000 -5.716 -5.275 1.170
3A1 H53 H H 0.000 -6.740 -5.188 0.802
3A1 H53A H H 0.000 -5.680 -4.971 2.219
3A1 C54 C CH2 0.000 -5.246 -6.725 1.041
3A1 H54 H H 0.000 -4.222 -6.809 1.410
3A1 H54A H H 0.000 -5.280 -7.025 -0.008
3A1 C55 C CH2 0.000 -6.162 -7.633 1.864
3A1 H55 H H 0.000 -7.186 -7.547 1.494
3A1 H33 H H 0.000 -6.128 -7.330 2.912
3A1 N56 N NH2 0.000 -5.711 -9.026 1.740
3A1 H35 H H 0.000 -4.904 -9.254 1.172
3A1 HN56 H H 0.000 -6.204 -9.768 2.223
3A1 N48 N NH1 0.000 -6.597 -2.777 -0.128
3A1 HN48 H H 0.000 -6.895 -3.421 -0.847
3A1 C45 C C 0.000 -7.422 -1.791 0.277
3A1 O46 O O 0.000 -7.065 -1.019 1.141
3A1 C39 C CH1 0.000 -8.787 -1.649 -0.344
3A1 H39 H H 0.000 -9.366 -2.567 -0.172
3A1 C40 C CH3 0.000 -8.641 -1.413 -1.848
3A1 H40B H H 0.000 -9.601 -1.311 -2.286
3A1 H40A H H 0.000 -8.083 -0.528 -2.015
3A1 H40 H H 0.000 -8.138 -2.234 -2.289
3A1 C37 C CH2 0.000 -9.514 -0.460 0.290
3A1 H37 H H 0.000 -9.095 0.471 -0.098
3A1 H37A H H 0.000 -9.386 -0.492 1.374
3A1 P33 P P 0.000 -11.289 -0.547 -0.116
3A1 OP3 O O 0.000 -11.458 -0.565 -1.586
3A1 O36 O OH1 0.000 -11.919 -1.889 0.512
3A1 HO36 H H 0.000 -11.890 -2.035 1.467
3A1 C15 C CH1 0.000 -12.142 0.907 0.577
3A1 H15 H H 0.000 -11.763 1.819 0.094
3A1 C16 C CH2 0.000 -11.883 0.981 2.083
3A1 H16 H H 0.000 -10.806 0.974 2.266
3A1 H16A H H 0.000 -12.340 0.119 2.573
3A1 C17 C CR6 0.000 -12.479 2.250 2.633
3A1 C22 C CR16 0.000 -13.741 2.233 3.197
3A1 H22 H H 0.000 -14.302 1.307 3.240
3A1 C21 C CR16 0.000 -14.287 3.397 3.708
3A1 H21 H H 0.000 -15.272 3.381 4.157
3A1 C20 C CR16 0.000 -13.576 4.579 3.644
3A1 H20 H H 0.000 -14.005 5.491 4.039
3A1 C19 C CR16 0.000 -12.315 4.598 3.075
3A1 H19 H H 0.000 -11.757 5.525 3.025
3A1 C18 C CR16 0.000 -11.768 3.433 2.569
3A1 H18 H H 0.000 -10.781 3.448 2.124
3A1 N13 N NH1 0.000 -13.583 0.789 0.334
3A1 HN13 H H 0.000 -14.136 0.146 0.883
3A1 C11 C C 0.000 -14.169 1.538 -0.620
3A1 O12 O O 0.000 -13.506 2.314 -1.275
3A1 C7 C CH2 0.000 -15.651 1.417 -0.868
3A1 H7 H H 0.000 -16.194 1.670 0.044
3A1 H7A H H 0.000 -15.888 0.391 -1.159
3A1 C1 C CR6 0.000 -16.053 2.360 -1.973
3A1 C6 C CR16 0.000 -16.449 3.649 -1.671
3A1 H6 H H 0.000 -16.473 3.981 -0.641
3A1 C5 C CR16 0.000 -16.814 4.515 -2.686
3A1 H5 H H 0.000 -17.118 5.528 -2.450
3A1 C4 C CR16 0.000 -16.793 4.089 -4.000
3A1 H4 H H 0.000 -17.082 4.767 -4.793
3A1 C3 C CR16 0.000 -16.402 2.797 -4.301
3A1 H3 H H 0.000 -16.386 2.462 -5.331
3A1 C2 C CR16 0.000 -16.032 1.933 -3.288
3A1 H2 H H 0.000 -15.725 0.921 -3.524
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
3A1 O80 n/a C79 START
3A1 C79 O80 C72 .
3A1 O81 C79 . .
3A1 C72 C79 N70 .
3A1 H72 C72 . .
3A1 C74 C72 O75 .
3A1 H74 C74 . .
3A1 H74A C74 . .
3A1 O75 C74 HO75 .
3A1 HO75 O75 . .
3A1 N70 C72 C67 .
3A1 HN70 N70 . .
3A1 C67 N70 C50 .
3A1 O68 C67 . .
3A1 C50 C67 N48 .
3A1 H50 C50 . .
3A1 C52 C50 C53 .
3A1 H52 C52 . .
3A1 H52A C52 . .
3A1 C53 C52 C54 .
3A1 H53 C53 . .
3A1 H53A C53 . .
3A1 C54 C53 C55 .
3A1 H54 C54 . .
3A1 H54A C54 . .
3A1 C55 C54 N56 .
3A1 H55 C55 . .
3A1 H33 C55 . .
3A1 N56 C55 HN56 .
3A1 H35 N56 . .
3A1 HN56 N56 . .
3A1 N48 C50 C45 .
3A1 HN48 N48 . .
3A1 C45 N48 C39 .
3A1 O46 C45 . .
3A1 C39 C45 C37 .
3A1 H39 C39 . .
3A1 C40 C39 H40 .
3A1 H40B C40 . .
3A1 H40A C40 . .
3A1 H40 C40 . .
3A1 C37 C39 P33 .
3A1 H37 C37 . .
3A1 H37A C37 . .
3A1 P33 C37 C15 .
3A1 OP3 P33 . .
3A1 O36 P33 HO36 .
3A1 HO36 O36 . .
3A1 C15 P33 N13 .
3A1 H15 C15 . .
3A1 C16 C15 C17 .
3A1 H16 C16 . .
3A1 H16A C16 . .
3A1 C17 C16 C22 .
3A1 C22 C17 C21 .
3A1 H22 C22 . .
3A1 C21 C22 C20 .
3A1 H21 C21 . .
3A1 C20 C21 C19 .
3A1 H20 C20 . .
3A1 C19 C20 C18 .
3A1 H19 C19 . .
3A1 C18 C19 H18 .
3A1 H18 C18 . .
3A1 N13 C15 C11 .
3A1 HN13 N13 . .
3A1 C11 N13 C7 .
3A1 O12 C11 . .
3A1 C7 C11 C1 .
3A1 H7 C7 . .
3A1 H7A C7 . .
3A1 C1 C7 C6 .
3A1 C6 C1 C5 .
3A1 H6 C6 . .
3A1 C5 C6 C4 .
3A1 H5 C5 . .
3A1 C4 C5 C3 .
3A1 H4 C4 . .
3A1 C3 C4 C2 .
3A1 H3 C3 . .
3A1 C2 C3 H2 .
3A1 H2 C2 . END
3A1 C1 C2 . ADD
3A1 C17 C18 . 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
3A1 C7 C11 single 1.510 0.020
3A1 O12 C11 double 1.220 0.020
3A1 C1 C7 single 1.511 0.020
3A1 H7 C7 single 1.092 0.020
3A1 H7A C7 single 1.092 0.020
3A1 C1 C2 double 1.390 0.020
3A1 C6 C1 single 1.390 0.020
3A1 C2 C3 single 1.390 0.020
3A1 H2 C2 single 1.083 0.020
3A1 C3 C4 double 1.390 0.020
3A1 H3 C3 single 1.083 0.020
3A1 C4 C5 single 1.390 0.020
3A1 H4 C4 single 1.083 0.020
3A1 C5 C6 double 1.390 0.020
3A1 H5 C5 single 1.083 0.020
3A1 H6 C6 single 1.083 0.020
3A1 HN13 N13 single 1.010 0.020
3A1 N13 C15 single 1.450 0.020
3A1 C16 C15 single 1.524 0.020
3A1 H15 C15 single 1.099 0.020
3A1 C17 C16 single 1.511 0.020
3A1 H16 C16 single 1.092 0.020
3A1 H16A C16 single 1.092 0.020
3A1 C22 C17 double 1.390 0.020
3A1 C17 C18 single 1.390 0.020
3A1 C18 C19 double 1.390 0.020
3A1 H18 C18 single 1.083 0.020
3A1 C19 C20 single 1.390 0.020
3A1 H19 C19 single 1.083 0.020
3A1 H20 C20 single 1.083 0.020
3A1 C20 C21 double 1.390 0.020
3A1 H21 C21 single 1.083 0.020
3A1 C21 C22 single 1.390 0.020
3A1 H22 C22 single 1.083 0.020
3A1 C15 P33 single 1.815 0.020
3A1 O36 P33 single 1.610 0.020
3A1 HO36 O36 single 0.967 0.020
3A1 P33 C37 single 1.812 0.020
3A1 H37 C37 single 1.092 0.020
3A1 H37A C37 single 1.092 0.020
3A1 C37 C39 single 1.524 0.020
3A1 C39 C45 single 1.500 0.020
3A1 H39 C39 single 1.099 0.020
3A1 C40 C39 single 1.524 0.020
3A1 H40 C40 single 1.059 0.020
3A1 H40A C40 single 1.059 0.020
3A1 H40B C40 single 1.059 0.020
3A1 O46 C45 double 1.220 0.020
3A1 OP3 P33 double 1.480 0.020
3A1 N48 C50 single 1.450 0.020
3A1 HN48 N48 single 1.010 0.020
3A1 C50 C67 single 1.500 0.020
3A1 C52 C50 single 1.524 0.020
3A1 H50 C50 single 1.099 0.020
3A1 O68 C67 double 1.220 0.020
3A1 C53 C52 single 1.524 0.020
3A1 H52 C52 single 1.092 0.020
3A1 H52A C52 single 1.092 0.020
3A1 C54 C53 single 1.524 0.020
3A1 H53 C53 single 1.092 0.020
3A1 H53A C53 single 1.092 0.020
3A1 C55 C54 single 1.524 0.020
3A1 H54 C54 single 1.092 0.020
3A1 H54A C54 single 1.092 0.020
3A1 N56 C55 single 1.450 0.020
3A1 H55 C55 single 1.092 0.020
3A1 H33 C55 single 1.092 0.020
3A1 HN56 N56 single 1.010 0.020
3A1 H35 N56 single 1.010 0.020
3A1 N70 C72 single 1.450 0.020
3A1 HN70 N70 single 1.010 0.020
3A1 C72 C79 single 1.500 0.020
3A1 C74 C72 single 1.524 0.020
3A1 H72 C72 single 1.099 0.020
3A1 O81 C79 deloc 1.250 0.020
3A1 C79 O80 deloc 1.250 0.020
3A1 O75 C74 single 1.432 0.020
3A1 H74 C74 single 1.092 0.020
3A1 H74A C74 single 1.092 0.020
3A1 HO75 O75 single 0.967 0.020
3A1 C11 N13 single 1.330 0.020
3A1 C45 N48 single 1.330 0.020
3A1 C67 N70 single 1.330 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
3A1 O80 C79 O81 123.000 3.000
3A1 O80 C79 C72 118.500 3.000
3A1 O81 C79 C72 118.500 3.000
3A1 C79 C72 H72 108.810 3.000
3A1 C79 C72 C74 109.470 3.000
3A1 C79 C72 N70 111.600 3.000
3A1 H72 C72 C74 108.340 3.000
3A1 H72 C72 N70 108.550 3.000
3A1 C74 C72 N70 110.000 3.000
3A1 C72 C74 H74 109.470 3.000
3A1 C72 C74 H74A 109.470 3.000
3A1 C72 C74 O75 109.470 3.000
3A1 H74 C74 H74A 107.900 3.000
3A1 H74 C74 O75 109.470 3.000
3A1 H74A C74 O75 109.470 3.000
3A1 C74 O75 HO75 109.470 3.000
3A1 C72 N70 HN70 118.500 3.000
3A1 C72 N70 C67 121.500 3.000
3A1 HN70 N70 C67 120.000 3.000
3A1 N70 C67 O68 123.000 3.000
3A1 N70 C67 C50 116.500 3.000
3A1 O68 C67 C50 120.500 3.000
3A1 C67 C50 H50 108.810 3.000
3A1 C67 C50 C52 109.470 3.000
3A1 C67 C50 N48 111.600 3.000
3A1 H50 C50 C52 108.340 3.000
3A1 H50 C50 N48 108.550 3.000
3A1 C52 C50 N48 110.000 3.000
3A1 C50 C52 H52 109.470 3.000
3A1 C50 C52 H52A 109.470 3.000
3A1 C50 C52 C53 111.000 3.000
3A1 H52 C52 H52A 107.900 3.000
3A1 H52 C52 C53 109.470 3.000
3A1 H52A C52 C53 109.470 3.000
3A1 C52 C53 H53 109.470 3.000
3A1 C52 C53 H53A 109.470 3.000
3A1 C52 C53 C54 111.000 3.000
3A1 H53 C53 H53A 107.900 3.000
3A1 H53 C53 C54 109.470 3.000
3A1 H53A C53 C54 109.470 3.000
3A1 C53 C54 H54 109.470 3.000
3A1 C53 C54 H54A 109.470 3.000
3A1 C53 C54 C55 111.000 3.000
3A1 H54 C54 H54A 107.900 3.000
3A1 H54 C54 C55 109.470 3.000
3A1 H54A C54 C55 109.470 3.000
3A1 C54 C55 H55 109.470 3.000
3A1 C54 C55 H33 109.470 3.000
3A1 C54 C55 N56 109.470 3.000
3A1 H55 C55 H33 107.900 3.000
3A1 H55 C55 N56 109.470 3.000
3A1 H33 C55 N56 109.470 3.000
3A1 C55 N56 H35 120.000 3.000
3A1 C55 N56 HN56 120.000 3.000
3A1 H35 N56 HN56 120.000 3.000
3A1 C50 N48 HN48 118.500 3.000
3A1 C50 N48 C45 121.500 3.000
3A1 HN48 N48 C45 120.000 3.000
3A1 N48 C45 O46 123.000 3.000
3A1 N48 C45 C39 116.500 3.000
3A1 O46 C45 C39 120.500 3.000
3A1 C45 C39 H39 108.810 3.000
3A1 C45 C39 C40 109.470 3.000
3A1 C45 C39 C37 109.470 3.000
3A1 H39 C39 C40 108.340 3.000
3A1 H39 C39 C37 108.340 3.000
3A1 C40 C39 C37 111.000 3.000
3A1 C39 C40 H40B 109.470 3.000
3A1 C39 C40 H40A 109.470 3.000
3A1 C39 C40 H40 109.470 3.000
3A1 H40B C40 H40A 109.470 3.000
3A1 H40B C40 H40 109.470 3.000
3A1 H40A C40 H40 109.470 3.000
3A1 C39 C37 H37 109.470 3.000
3A1 C39 C37 H37A 109.470 3.000
3A1 C39 C37 P33 109.500 3.000
3A1 H37 C37 H37A 107.900 3.000
3A1 H37 C37 P33 109.500 3.000
3A1 H37A C37 P33 109.500 3.000
3A1 C37 P33 OP3 109.500 3.000
3A1 C37 P33 O36 109.500 3.000
3A1 C37 P33 C15 109.500 3.000
3A1 OP3 P33 O36 109.500 3.000
3A1 OP3 P33 C15 109.500 3.000
3A1 O36 P33 C15 109.500 3.000
3A1 P33 O36 HO36 120.000 3.000
3A1 P33 C15 H15 109.500 3.000
3A1 P33 C15 C16 109.500 3.000
3A1 P33 C15 N13 109.500 3.000
3A1 H15 C15 C16 108.340 3.000
3A1 H15 C15 N13 108.550 3.000
3A1 C16 C15 N13 110.000 3.000
3A1 C15 C16 H16 109.470 3.000
3A1 C15 C16 H16A 109.470 3.000
3A1 C15 C16 C17 109.470 3.000
3A1 H16 C16 H16A 107.900 3.000
3A1 H16 C16 C17 109.470 3.000
3A1 H16A C16 C17 109.470 3.000
3A1 C16 C17 C22 120.000 3.000
3A1 C16 C17 C18 120.000 3.000
3A1 C22 C17 C18 120.000 3.000
3A1 C17 C22 H22 120.000 3.000
3A1 C17 C22 C21 120.000 3.000
3A1 H22 C22 C21 120.000 3.000
3A1 C22 C21 H21 120.000 3.000
3A1 C22 C21 C20 120.000 3.000
3A1 H21 C21 C20 120.000 3.000
3A1 C21 C20 H20 120.000 3.000
3A1 C21 C20 C19 120.000 3.000
3A1 H20 C20 C19 120.000 3.000
3A1 C20 C19 H19 120.000 3.000
3A1 C20 C19 C18 120.000 3.000
3A1 H19 C19 C18 120.000 3.000
3A1 C19 C18 H18 120.000 3.000
3A1 C19 C18 C17 120.000 3.000
3A1 H18 C18 C17 120.000 3.000
3A1 C15 N13 HN13 118.500 3.000
3A1 C15 N13 C11 121.500 3.000
3A1 HN13 N13 C11 120.000 3.000
3A1 N13 C11 O12 123.000 3.000
3A1 N13 C11 C7 116.500 3.000
3A1 O12 C11 C7 120.500 3.000
3A1 C11 C7 H7 109.470 3.000
3A1 C11 C7 H7A 109.470 3.000
3A1 C11 C7 C1 109.470 3.000
3A1 H7 C7 H7A 107.900 3.000
3A1 H7 C7 C1 109.470 3.000
3A1 H7A C7 C1 109.470 3.000
3A1 C7 C1 C6 120.000 3.000
3A1 C7 C1 C2 120.000 3.000
3A1 C6 C1 C2 120.000 3.000
3A1 C1 C6 H6 120.000 3.000
3A1 C1 C6 C5 120.000 3.000
3A1 H6 C6 C5 120.000 3.000
3A1 C6 C5 H5 120.000 3.000
3A1 C6 C5 C4 120.000 3.000
3A1 H5 C5 C4 120.000 3.000
3A1 C5 C4 H4 120.000 3.000
3A1 C5 C4 C3 120.000 3.000
3A1 H4 C4 C3 120.000 3.000
3A1 C4 C3 H3 120.000 3.000
3A1 C4 C3 C2 120.000 3.000
3A1 H3 C3 C2 120.000 3.000
3A1 C3 C2 H2 120.000 3.000
3A1 C3 C2 C1 120.000 3.000
3A1 H2 C2 C1 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
3A1 var_1 O80 C79 C72 N70 179.996 20.000 3
3A1 var_2 C79 C72 C74 O75 55.051 20.000 3
3A1 var_3 C72 C74 O75 HO75 -179.993 20.000 1
3A1 var_4 C79 C72 N70 C67 154.998 20.000 3
3A1 CONST_1 C72 N70 C67 C50 180.000 0.000 0
3A1 var_5 N70 C67 C50 N48 179.983 20.000 3
3A1 var_6 C67 C50 C52 C53 174.986 20.000 3
3A1 var_7 C50 C52 C53 C54 -179.985 20.000 3
3A1 var_8 C52 C53 C54 C55 -179.955 20.000 3
3A1 var_9 C53 C54 C55 N56 -179.985 20.000 3
3A1 var_10 C54 C55 N56 HN56 179.957 20.000 1
3A1 var_11 C67 C50 N48 C45 -84.997 20.000 3
3A1 CONST_2 C50 N48 C45 C39 180.000 0.000 0
3A1 var_12 N48 C45 C39 C37 179.997 20.000 3
3A1 var_13 C45 C39 C40 H40 60.067 20.000 3
3A1 var_14 C45 C39 C37 P33 -165.007 20.000 3
3A1 var_15 C39 C37 P33 C15 -177.524 20.000 1
3A1 var_16 C37 P33 O36 HO36 59.961 20.000 1
3A1 var_17 C37 P33 C15 N13 -175.912 20.000 1
3A1 var_18 P33 C15 C16 C17 174.762 20.000 3
3A1 var_19 C15 C16 C17 C22 95.564 20.000 2
3A1 CONST_3 C16 C17 C18 C19 180.000 0.000 0
3A1 CONST_4 C16 C17 C22 C21 180.000 0.000 0
3A1 CONST_5 C17 C22 C21 C20 0.000 0.000 0
3A1 CONST_6 C22 C21 C20 C19 0.000 0.000 0
3A1 CONST_7 C21 C20 C19 C18 0.000 0.000 0
3A1 CONST_8 C20 C19 C18 C17 0.000 0.000 0
3A1 var_20 P33 C15 N13 C11 -104.983 20.000 3
3A1 CONST_9 C15 N13 C11 C7 180.000 0.000 0
3A1 var_21 N13 C11 C7 C1 179.670 20.000 3
3A1 var_22 C11 C7 C1 C6 -90.291 20.000 2
3A1 CONST_10 C7 C1 C2 C3 180.000 0.000 0
3A1 CONST_11 C7 C1 C6 C5 180.000 0.000 0
3A1 CONST_12 C1 C6 C5 C4 0.000 0.000 0
3A1 CONST_13 C6 C5 C4 C3 0.000 0.000 0
3A1 CONST_14 C5 C4 C3 C2 0.000 0.000 0
3A1 CONST_15 C4 C3 C2 C1 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
3A1 chir_01 C15 N13 C16 P33 negativ
3A1 chir_02 C39 C37 C40 C45 negativ
3A1 chir_03 C50 N48 C67 C52 positiv
3A1 chir_04 C72 N70 C79 C74 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
3A1 plan-1 C11 0.020
3A1 plan-1 C7 0.020
3A1 plan-1 O12 0.020
3A1 plan-1 N13 0.020
3A1 plan-1 HN13 0.020
3A1 plan-2 C1 0.020
3A1 plan-2 C7 0.020
3A1 plan-2 C2 0.020
3A1 plan-2 C6 0.020
3A1 plan-2 C3 0.020
3A1 plan-2 C4 0.020
3A1 plan-2 C5 0.020
3A1 plan-2 H2 0.020
3A1 plan-2 H3 0.020
3A1 plan-2 H4 0.020
3A1 plan-2 H5 0.020
3A1 plan-2 H6 0.020
3A1 plan-3 N13 0.020
3A1 plan-3 C11 0.020
3A1 plan-3 C15 0.020
3A1 plan-3 HN13 0.020
3A1 plan-4 C17 0.020
3A1 plan-4 C16 0.020
3A1 plan-4 C18 0.020
3A1 plan-4 C22 0.020
3A1 plan-4 C19 0.020
3A1 plan-4 C20 0.020
3A1 plan-4 C21 0.020
3A1 plan-4 H18 0.020
3A1 plan-4 H19 0.020
3A1 plan-4 H20 0.020
3A1 plan-4 H21 0.020
3A1 plan-4 H22 0.020
3A1 plan-5 C45 0.020
3A1 plan-5 C39 0.020
3A1 plan-5 O46 0.020
3A1 plan-5 N48 0.020
3A1 plan-5 HN48 0.020
3A1 plan-6 N48 0.020
3A1 plan-6 C45 0.020
3A1 plan-6 C50 0.020
3A1 plan-6 HN48 0.020
3A1 plan-7 C67 0.020
3A1 plan-7 C50 0.020
3A1 plan-7 O68 0.020
3A1 plan-7 N70 0.020
3A1 plan-7 HN70 0.020
3A1 plan-8 N56 0.020
3A1 plan-8 C55 0.020
3A1 plan-8 HN56 0.020
3A1 plan-8 H35 0.020
3A1 plan-9 N70 0.020
3A1 plan-9 C67 0.020
3A1 plan-9 C72 0.020
3A1 plan-9 HN70 0.020
3A1 plan-10 C79 0.020
3A1 plan-10 C72 0.020
3A1 plan-10 O81 0.020
3A1 plan-10 O80 0.020
# ------------------------------------------------------
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