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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
337 337 'N-benzyl-1-[5-({5-tert-butyl-2-metho' non-polymer 76 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_337
#
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
337 O62 O O 0.000 0.000 0.000 0.000
337 C61 C C 0.000 -0.156 0.861 0.845
337 N75 N NH1 0.000 0.851 1.172 1.684
337 HN75 H H 0.000 0.721 1.887 2.386
337 C76 C CH2 0.000 2.135 0.474 1.579
337 H76 H H 0.000 2.557 0.638 0.585
337 H76A H H 0.000 1.980 -0.596 1.736
337 C1 C CR6 0.000 3.083 1.005 2.623
337 C18 C CR16 0.000 3.904 2.077 2.330
337 H18 H H 0.000 3.866 2.536 1.350
337 C17 C CR16 0.000 4.774 2.564 3.288
337 H17 H H 0.000 5.417 3.405 3.058
337 C16 C CR16 0.000 4.822 1.978 4.540
337 H16 H H 0.000 5.504 2.358 5.290
337 C15 C CR16 0.000 4.000 0.906 4.832
337 H15 H H 0.000 4.037 0.447 5.812
337 C8 C CR16 0.000 3.130 0.420 3.874
337 H8 H H 0.000 2.486 -0.420 4.104
337 C53 C CR5 0.000 -1.450 1.563 0.951
337 C50 C CR15 0.000 -2.545 1.343 0.167
337 H50 H H 0.000 -2.626 0.627 -0.642
337 N52 N NRD5 0.000 -1.747 2.531 1.837
337 N51 N NRD5 0.000 -2.959 2.927 1.651
337 N49 N NR5 0.000 -3.508 2.189 0.593
337 C48 C CR6 0.000 -4.805 2.309 0.074
337 C23 C CR6 0.000 -5.312 3.564 -0.240
337 C24 C CH3 0.000 -4.468 4.793 -0.022
337 H24B H H 0.000 -3.443 4.528 -0.055
337 H24A H H 0.000 -4.674 5.503 -0.780
337 H24 H H 0.000 -4.693 5.212 0.924
337 C47 C CR16 0.000 -5.580 1.178 -0.126
337 H47 H H 0.000 -5.182 0.199 0.110
337 C26 C CR6 0.000 -6.873 1.305 -0.633
337 C25 C CR16 0.000 -7.373 2.570 -0.950
337 H25 H H 0.000 -8.374 2.672 -1.350
337 C22 C CR16 0.000 -6.591 3.690 -0.752
337 H22 H H 0.000 -6.980 4.670 -0.999
337 C14 C C 0.000 -7.706 0.103 -0.848
337 O15 O O 0.000 -7.264 -0.998 -0.584
337 N1 N NH1 0.000 -8.955 0.228 -1.338
337 HN1 H H 0.000 -9.353 1.146 -1.478
337 C2 C CR6 0.000 -9.702 -0.914 -1.654
337 C3 C CR16 0.000 -9.055 -2.108 -1.946
337 H3 H H 0.000 -7.973 -2.155 -1.930
337 C4 C CR6 0.000 -9.791 -3.237 -2.257
337 C10 C CT 0.000 -9.084 -4.528 -2.579
337 C12 C CH3 0.000 -9.509 -5.605 -1.578
337 H12B H H 0.000 -9.014 -6.514 -1.804
337 H12A H H 0.000 -9.253 -5.299 -0.597
337 H12 H H 0.000 -10.557 -5.751 -1.639
337 C11 C CH3 0.000 -7.571 -4.318 -2.490
337 H11B H H 0.000 -7.074 -5.225 -2.717
337 H11A H H 0.000 -7.276 -3.572 -3.182
337 H11 H H 0.000 -7.313 -4.010 -1.510
337 C13 C CH3 0.000 -9.455 -4.973 -3.995
337 H13B H H 0.000 -8.959 -5.881 -4.223
337 H13A H H 0.000 -10.503 -5.118 -4.058
337 H13 H H 0.000 -9.161 -4.228 -4.689
337 C5 C CR6 0.000 -11.092 -0.855 -1.675
337 O8 O O2 0.000 -11.729 0.313 -1.390
337 C9 C CH3 0.000 -12.001 1.189 -2.486
337 H9B H H 0.000 -12.618 0.693 -3.190
337 H9A H H 0.000 -12.496 2.055 -2.131
337 H9 H H 0.000 -11.090 1.468 -2.949
337 C6 C CR6 0.000 -11.827 -1.993 -1.989
337 C7 C CR16 0.000 -11.172 -3.182 -2.280
337 H7 H H 0.000 -11.744 -4.068 -2.524
337 N16 N NH1 0.000 -13.225 -1.940 -2.012
337 HN16 H H 0.000 -13.694 -1.104 -2.333
337 S17 S ST 0.000 -14.112 -3.246 -1.515
337 O18 O OS 0.000 -13.653 -4.314 -2.332
337 O19 O OS 0.000 -15.460 -2.801 -1.580
337 C20 C CH3 0.000 -13.611 -3.504 0.209
337 H20B H H 0.000 -14.127 -4.336 0.641
337 H20A H H 0.000 -12.561 -3.699 0.281
337 H20 H H 0.000 -13.824 -2.642 0.806
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
337 O62 n/a C61 START
337 C61 O62 C53 .
337 N75 C61 C76 .
337 HN75 N75 . .
337 C76 N75 C1 .
337 H76 C76 . .
337 H76A C76 . .
337 C1 C76 C8 .
337 C18 C1 C17 .
337 H18 C18 . .
337 C17 C18 C16 .
337 H17 C17 . .
337 C16 C17 C15 .
337 H16 C16 . .
337 C15 C16 H15 .
337 H15 C15 . .
337 C8 C1 H8 .
337 H8 C8 . .
337 C53 C61 N52 .
337 C50 C53 H50 .
337 H50 C50 . .
337 N52 C53 N51 .
337 N51 N52 N49 .
337 N49 N51 C48 .
337 C48 N49 C47 .
337 C23 C48 C24 .
337 C24 C23 H24 .
337 H24B C24 . .
337 H24A C24 . .
337 H24 C24 . .
337 C47 C48 C26 .
337 H47 C47 . .
337 C26 C47 C14 .
337 C25 C26 C22 .
337 H25 C25 . .
337 C22 C25 H22 .
337 H22 C22 . .
337 C14 C26 N1 .
337 O15 C14 . .
337 N1 C14 C2 .
337 HN1 N1 . .
337 C2 N1 C5 .
337 C3 C2 C4 .
337 H3 C3 . .
337 C4 C3 C10 .
337 C10 C4 C13 .
337 C12 C10 H12 .
337 H12B C12 . .
337 H12A C12 . .
337 H12 C12 . .
337 C11 C10 H11 .
337 H11B C11 . .
337 H11A C11 . .
337 H11 C11 . .
337 C13 C10 H13 .
337 H13B C13 . .
337 H13A C13 . .
337 H13 C13 . .
337 C5 C2 C6 .
337 O8 C5 C9 .
337 C9 O8 H9 .
337 H9B C9 . .
337 H9A C9 . .
337 H9 C9 . .
337 C6 C5 N16 .
337 C7 C6 H7 .
337 H7 C7 . .
337 N16 C6 S17 .
337 HN16 N16 . .
337 S17 N16 C20 .
337 O18 S17 . .
337 O19 S17 . .
337 C20 S17 H20 .
337 H20B C20 . .
337 H20A C20 . .
337 H20 C20 . END
337 C4 C7 . ADD
337 C8 C15 . ADD
337 C22 C23 . ADD
337 N49 C50 . 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
337 C2 N1 single 1.350 0.020
337 N1 C14 single 1.330 0.020
337 HN1 N1 single 1.010 0.020
337 C10 C4 single 1.500 0.020
337 C4 C7 double 1.390 0.020
337 C4 C3 single 1.390 0.020
337 C6 C5 double 1.487 0.020
337 C5 C2 single 1.487 0.020
337 O8 C5 single 1.370 0.020
337 C7 C6 single 1.390 0.020
337 N16 C6 single 1.350 0.020
337 H7 C7 single 1.083 0.020
337 C8 C15 double 1.390 0.020
337 C8 C1 single 1.390 0.020
337 H8 C8 single 1.083 0.020
337 C13 C10 single 1.524 0.020
337 C12 C10 single 1.524 0.020
337 C11 C10 single 1.524 0.020
337 H13 C13 single 1.059 0.020
337 H13A C13 single 1.059 0.020
337 H13B C13 single 1.059 0.020
337 C15 C16 single 1.390 0.020
337 H15 C15 single 1.083 0.020
337 C16 C17 double 1.390 0.020
337 C17 C18 single 1.390 0.020
337 H17 C17 single 1.083 0.020
337 C20 S17 single 1.662 0.020
337 H20 C20 single 1.059 0.020
337 H20A C20 single 1.059 0.020
337 H20B C20 single 1.059 0.020
337 C22 C25 double 1.390 0.020
337 C22 C23 single 1.390 0.020
337 H22 C22 single 1.083 0.020
337 C24 C23 single 1.506 0.020
337 H24 C24 single 1.059 0.020
337 H24A C24 single 1.059 0.020
337 H24B C24 single 1.059 0.020
337 C25 C26 single 1.390 0.020
337 C14 C26 single 1.500 0.020
337 C26 C47 double 1.390 0.020
337 C1 C76 single 1.511 0.020
337 C18 C1 double 1.390 0.020
337 C3 C2 double 1.390 0.020
337 H3 C3 single 1.083 0.020
337 C9 O8 single 1.426 0.020
337 H9 C9 single 1.059 0.020
337 H9A C9 single 1.059 0.020
337 H9B C9 single 1.059 0.020
337 H11 C11 single 1.059 0.020
337 H11A C11 single 1.059 0.020
337 H11B C11 single 1.059 0.020
337 H12 C12 single 1.059 0.020
337 H12A C12 single 1.059 0.020
337 H12B C12 single 1.059 0.020
337 O15 C14 double 1.220 0.020
337 H16 C16 single 1.083 0.020
337 H18 C18 single 1.083 0.020
337 C23 C48 double 1.487 0.020
337 H25 C25 single 1.083 0.020
337 S17 N16 single 1.600 0.020
337 HN16 N16 single 1.010 0.020
337 O18 S17 double 1.436 0.020
337 O19 S17 double 1.436 0.020
337 C47 C48 single 1.390 0.020
337 H47 C47 single 1.083 0.020
337 C48 N49 single 1.337 0.020
337 N49 C50 single 1.337 0.020
337 N49 N51 single 1.402 0.020
337 C50 C53 double 1.387 0.020
337 H50 C50 single 1.083 0.020
337 N51 N52 double 1.404 0.020
337 N52 C53 single 1.350 0.020
337 C53 C61 single 1.490 0.020
337 C61 O62 double 1.220 0.020
337 N75 C61 single 1.330 0.020
337 C76 N75 single 1.450 0.020
337 HN75 N75 single 1.010 0.020
337 H76 C76 single 1.092 0.020
337 H76A C76 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
337 O62 C61 N75 123.000 3.000
337 O62 C61 C53 120.500 3.000
337 N75 C61 C53 120.000 3.000
337 C61 N75 HN75 120.000 3.000
337 C61 N75 C76 121.500 3.000
337 HN75 N75 C76 118.500 3.000
337 N75 C76 H76 109.470 3.000
337 N75 C76 H76A 109.470 3.000
337 N75 C76 C1 109.500 3.000
337 H76 C76 H76A 107.900 3.000
337 H76 C76 C1 109.470 3.000
337 H76A C76 C1 109.470 3.000
337 C76 C1 C18 120.000 3.000
337 C76 C1 C8 120.000 3.000
337 C18 C1 C8 120.000 3.000
337 C1 C18 H18 120.000 3.000
337 C1 C18 C17 120.000 3.000
337 H18 C18 C17 120.000 3.000
337 C18 C17 H17 120.000 3.000
337 C18 C17 C16 120.000 3.000
337 H17 C17 C16 120.000 3.000
337 C17 C16 H16 120.000 3.000
337 C17 C16 C15 120.000 3.000
337 H16 C16 C15 120.000 3.000
337 C16 C15 H15 120.000 3.000
337 C16 C15 C8 120.000 3.000
337 H15 C15 C8 120.000 3.000
337 C1 C8 H8 120.000 3.000
337 C1 C8 C15 120.000 3.000
337 H8 C8 C15 120.000 3.000
337 C61 C53 C50 126.000 3.000
337 C61 C53 N52 126.000 3.000
337 C50 C53 N52 108.000 3.000
337 C53 C50 H50 126.000 3.000
337 C53 C50 N49 108.000 3.000
337 H50 C50 N49 126.000 3.000
337 C53 N52 N51 108.000 3.000
337 N52 N51 N49 108.000 3.000
337 N51 N49 C48 108.000 3.000
337 N51 N49 C50 108.000 3.000
337 C48 N49 C50 108.000 3.000
337 N49 C48 C23 132.000 3.000
337 N49 C48 C47 132.000 3.000
337 C23 C48 C47 120.000 3.000
337 C48 C23 C24 120.000 3.000
337 C48 C23 C22 120.000 3.000
337 C24 C23 C22 120.000 3.000
337 C23 C24 H24B 109.470 3.000
337 C23 C24 H24A 109.470 3.000
337 C23 C24 H24 109.470 3.000
337 H24B C24 H24A 109.470 3.000
337 H24B C24 H24 109.470 3.000
337 H24A C24 H24 109.470 3.000
337 C48 C47 H47 120.000 3.000
337 C48 C47 C26 120.000 3.000
337 H47 C47 C26 120.000 3.000
337 C47 C26 C25 120.000 3.000
337 C47 C26 C14 120.000 3.000
337 C25 C26 C14 120.000 3.000
337 C26 C25 H25 120.000 3.000
337 C26 C25 C22 120.000 3.000
337 H25 C25 C22 120.000 3.000
337 C25 C22 H22 120.000 3.000
337 C25 C22 C23 120.000 3.000
337 H22 C22 C23 120.000 3.000
337 C26 C14 O15 120.500 3.000
337 C26 C14 N1 120.000 3.000
337 O15 C14 N1 123.000 3.000
337 C14 N1 HN1 120.000 3.000
337 C14 N1 C2 120.000 3.000
337 HN1 N1 C2 120.000 3.000
337 N1 C2 C3 120.000 3.000
337 N1 C2 C5 120.000 3.000
337 C3 C2 C5 120.000 3.000
337 C2 C3 H3 120.000 3.000
337 C2 C3 C4 120.000 3.000
337 H3 C3 C4 120.000 3.000
337 C3 C4 C10 120.000 3.000
337 C3 C4 C7 120.000 3.000
337 C10 C4 C7 120.000 3.000
337 C4 C10 C12 109.500 3.000
337 C4 C10 C11 109.500 3.000
337 C4 C10 C13 109.500 3.000
337 C12 C10 C11 111.000 3.000
337 C12 C10 C13 111.000 3.000
337 C11 C10 C13 111.000 3.000
337 C10 C12 H12B 109.470 3.000
337 C10 C12 H12A 109.470 3.000
337 C10 C12 H12 109.470 3.000
337 H12B C12 H12A 109.470 3.000
337 H12B C12 H12 109.470 3.000
337 H12A C12 H12 109.470 3.000
337 C10 C11 H11B 109.470 3.000
337 C10 C11 H11A 109.470 3.000
337 C10 C11 H11 109.470 3.000
337 H11B C11 H11A 109.470 3.000
337 H11B C11 H11 109.470 3.000
337 H11A C11 H11 109.470 3.000
337 C10 C13 H13B 109.470 3.000
337 C10 C13 H13A 109.470 3.000
337 C10 C13 H13 109.470 3.000
337 H13B C13 H13A 109.470 3.000
337 H13B C13 H13 109.470 3.000
337 H13A C13 H13 109.470 3.000
337 C2 C5 O8 120.000 3.000
337 C2 C5 C6 120.000 3.000
337 O8 C5 C6 120.000 3.000
337 C5 O8 C9 120.000 3.000
337 O8 C9 H9B 109.470 3.000
337 O8 C9 H9A 109.470 3.000
337 O8 C9 H9 109.470 3.000
337 H9B C9 H9A 109.470 3.000
337 H9B C9 H9 109.470 3.000
337 H9A C9 H9 109.470 3.000
337 C5 C6 C7 120.000 3.000
337 C5 C6 N16 120.000 3.000
337 C7 C6 N16 120.000 3.000
337 C6 C7 H7 120.000 3.000
337 C6 C7 C4 120.000 3.000
337 H7 C7 C4 120.000 3.000
337 C6 N16 HN16 120.000 3.000
337 C6 N16 S17 120.000 3.000
337 HN16 N16 S17 120.000 3.000
337 N16 S17 O18 109.500 3.000
337 N16 S17 O19 109.500 3.000
337 N16 S17 C20 109.500 3.000
337 O18 S17 O19 109.500 3.000
337 O18 S17 C20 109.500 3.000
337 O19 S17 C20 109.500 3.000
337 S17 C20 H20B 109.500 3.000
337 S17 C20 H20A 109.500 3.000
337 S17 C20 H20 109.500 3.000
337 H20B C20 H20A 109.470 3.000
337 H20B C20 H20 109.470 3.000
337 H20A C20 H20 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
337 CONST_1 O62 C61 N75 C76 0.000 0.000 0
337 var_1 C61 N75 C76 C1 179.980 20.000 3
337 var_2 N75 C76 C1 C8 89.986 20.000 2
337 CONST_2 C76 C1 C18 C17 180.000 0.000 0
337 CONST_3 C1 C18 C17 C16 0.000 0.000 0
337 CONST_4 C18 C17 C16 C15 0.000 0.000 0
337 CONST_5 C17 C16 C15 C8 0.000 0.000 0
337 CONST_6 C76 C1 C8 C15 180.000 0.000 0
337 CONST_7 C1 C8 C15 C16 0.000 0.000 0
337 var_3 O62 C61 C53 N52 -179.863 20.000 1
337 CONST_8 C61 C53 C50 N49 180.000 0.000 0
337 CONST_9 C61 C53 N52 N51 180.000 0.000 0
337 CONST_10 C53 N52 N51 N49 0.000 0.000 0
337 CONST_11 N52 N51 N49 C48 180.000 0.000 0
337 CONST_12 N51 N49 C50 C53 0.000 0.000 0
337 var_4 N51 N49 C48 C47 -131.346 20.000 1
337 CONST_13 N49 C48 C23 C24 0.000 0.000 0
337 var_5 C48 C23 C24 H24 -94.654 20.000 1
337 CONST_14 N49 C48 C47 C26 180.000 0.000 0
337 CONST_15 C48 C47 C26 C14 180.000 0.000 0
337 CONST_16 C47 C26 C25 C22 0.000 0.000 0
337 CONST_17 C26 C25 C22 C23 0.000 0.000 0
337 CONST_18 C25 C22 C23 C48 0.000 0.000 0
337 var_6 C47 C26 C14 N1 -179.962 20.000 1
337 CONST_19 C26 C14 N1 C2 180.000 0.000 0
337 var_7 C14 N1 C2 C5 156.050 20.000 1
337 CONST_20 N1 C2 C3 C4 180.000 0.000 0
337 CONST_21 C2 C3 C4 C10 180.000 0.000 0
337 CONST_22 C3 C4 C7 C6 0.000 0.000 0
337 var_8 C3 C4 C10 C13 -119.999 20.000 1
337 var_9 C4 C10 C12 H12 59.934 20.000 1
337 var_10 C4 C10 C11 H11 60.032 20.000 1
337 var_11 C4 C10 C13 H13 60.024 20.000 1
337 CONST_23 N1 C2 C5 C6 180.000 0.000 0
337 var_12 C2 C5 O8 C9 90.006 20.000 1
337 var_13 C5 O8 C9 H9 -59.996 20.000 1
337 CONST_24 C2 C5 C6 N16 180.000 0.000 0
337 CONST_25 C5 C6 C7 C4 0.000 0.000 0
337 var_14 C5 C6 N16 S17 -144.539 20.000 1
337 var_15 C6 N16 S17 C20 59.757 20.000 1
337 var_16 N16 S17 C20 H20 60.012 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
337 chir_01 C10 C4 C13 C11 negativ
337 chir_02 S17 C20 N16 O18 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
337 plan-1 N1 0.020
337 plan-1 C2 0.020
337 plan-1 C14 0.020
337 plan-1 HN1 0.020
337 plan-2 C4 0.020
337 plan-2 C7 0.020
337 plan-2 C10 0.020
337 plan-2 C3 0.020
337 plan-2 C5 0.020
337 plan-2 C6 0.020
337 plan-2 C2 0.020
337 plan-2 O8 0.020
337 plan-2 N16 0.020
337 plan-2 H7 0.020
337 plan-2 N1 0.020
337 plan-2 H3 0.020
337 plan-2 HN16 0.020
337 plan-2 HN1 0.020
337 plan-3 C8 0.020
337 plan-3 C15 0.020
337 plan-3 C1 0.020
337 plan-3 H8 0.020
337 plan-3 C17 0.020
337 plan-3 C16 0.020
337 plan-3 C18 0.020
337 plan-3 H15 0.020
337 plan-3 H17 0.020
337 plan-3 C76 0.020
337 plan-3 H16 0.020
337 plan-3 H18 0.020
337 plan-4 C22 0.020
337 plan-4 C23 0.020
337 plan-4 C25 0.020
337 plan-4 H22 0.020
337 plan-4 C26 0.020
337 plan-4 C47 0.020
337 plan-4 C48 0.020
337 plan-4 C14 0.020
337 plan-4 C24 0.020
337 plan-4 H25 0.020
337 plan-4 H47 0.020
337 plan-4 N49 0.020
337 plan-5 C14 0.020
337 plan-5 N1 0.020
337 plan-5 C26 0.020
337 plan-5 O15 0.020
337 plan-5 HN1 0.020
337 plan-6 N16 0.020
337 plan-6 C6 0.020
337 plan-6 S17 0.020
337 plan-6 HN16 0.020
337 plan-7 N49 0.020
337 plan-7 C48 0.020
337 plan-7 C50 0.020
337 plan-7 N51 0.020
337 plan-7 N52 0.020
337 plan-7 C53 0.020
337 plan-7 H50 0.020
337 plan-7 C61 0.020
337 plan-8 C61 0.020
337 plan-8 C53 0.020
337 plan-8 O62 0.020
337 plan-8 N75 0.020
337 plan-8 HN75 0.020
337 plan-9 N75 0.020
337 plan-9 C61 0.020
337 plan-9 C76 0.020
337 plan-9 HN75 0.020
# ------------------------------------------------------
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