3XV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAF | CAE | doub | 1.21Å | 1.24Å | |
CAN | CAK | sing | 1.54Å | 1.52Å | |
CAN | OAM | sing | 1.44Å | 1.46Å | |
C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
NAJ | C6 | sing | 1.38Å | 1.35Å | |
NAJ | CAK | sing | 1.46Å | 1.48Å | |
CAE | C4 | sing | 1.48Å | 1.41Å | |
CAE | NAD | sing | 1.35Å | 1.35Å | |
C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
CAK | CAL | sing | 1.54Å | 1.52Å | |
CAC | NAD | sing | 1.47Å | 1.47Å | |
CAC | CAB | sing | 1.53Å | 1.55Å | |
OAA | CAB | sing | 1.43Å | 1.43Å | |
CAT | CAU | sing | 1.53Å | 1.50Å | |
CAT | NAS | sing | 1.47Å | 1.48Å | |
CAR | CAB | sing | 1.53Å | 1.53Å | |
CAR | NAS | sing | 1.47Å | 1.47Å | |
OAM | CAL | sing | 1.44Å | 1.46Å | |
CAU | CAV | sing | 1.51Å | 1.40Å | |
N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
N3 | C2 | sing | 1.31Å | 1.39Å | Aromatic |
NAS | CAX | sing | 1.47Å | 1.47Å | |
CAV | CBB | doub | 1.39Å | 1.40Å | Aromatic |
CAV | CAW | sing | 1.38Å | 1.41Å | Aromatic |
CAX | CAW | sing | 1.51Å | 1.40Å | |
CBB | CBA | sing | 1.38Å | 1.40Å | Aromatic |
CAW | CAY | doub | 1.39Å | 1.41Å | Aromatic |
CBA | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
CAY | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
CAT | H3 | sing | 1.09Å | 1.10Å | |
CAT | H4 | sing | 1.09Å | 1.10Å | |
CAU | H5 | sing | 1.09Å | 1.10Å | |
CAU | H6 | sing | 1.09Å | 1.10Å | |
CBB | H7 | sing | 1.08Å | 1.08Å | |
CBA | H8 | sing | 1.08Å | 1.08Å | |
CAZ | H9 | sing | 1.08Å | 1.08Å | |
CAY | H10 | sing | 1.08Å | 1.08Å | |
CAX | H11 | sing | 1.09Å | 1.10Å | |
CAX | H12 | sing | 1.09Å | 1.10Å | |
CAR | H14 | sing | 1.09Å | 1.10Å | |
CAR | H15 | sing | 1.09Å | 1.10Å | |
CAB | H16 | sing | 1.09Å | 1.10Å | |
OAA | H17 | sing | 0.97Å | 0.95Å | |
CAC | H18 | sing | 1.09Å | 1.10Å | |
CAC | H19 | sing | 1.09Å | 1.10Å | |
NAD | H20 | sing | 0.97Å | 1.00Å | |
NAJ | H21 | sing | 0.97Å | 1.00Å | |
CAK | H22 | sing | 1.09Å | 1.10Å | |
CAL | H23 | sing | 1.09Å | 1.10Å | |
CAL | H24 | sing | 1.09Å | 1.10Å | |
CAN | H25 | sing | 1.09Å | 1.10Å | |
CAN | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAF | CAE | C4 | 121.7° | 120.0° |
OAF | CAE | NAD | 123.5° | 120.0° |
CAK | CAN | OAM | 87.8° | 85.5° |
CAN | CAK | NAJ | 111.1° | 113.8° |
CAN | CAK | CAL | 86.3° | 85.8° |
CAN | CAK | H22 | 114.5° | 113.9° |
CAK | CAN | H25 | 114.6° | 113.9° |
CAK | CAN | H26 | 114.6° | 113.8° |
CAN | OAM | CAL | 91.0° | 93.3° |
OAM | CAN | H25 | 114.6° | 113.9° |
OAM | CAN | H26 | 114.6° | 113.9° |
C6 | C5 | C4 | 119.0° | 118.2° |
C5 | C6 | NAJ | 121.0° | 120.5° |
C5 | C6 | N1 | 119.9° | 118.9° |
C6 | C5 | H2 | 120.5° | 120.9° |
C5 | C4 | CAE | 120.3° | 120.5° |
C5 | C4 | N3 | 120.3° | 119.0° |
C4 | C5 | H2 | 120.5° | 120.9° |
C6 | NAJ | CAK | 122.0° | 120.0° |
NAJ | C6 | N1 | 119.2° | 120.6° |
C6 | NAJ | H21 | 106.3° | 120.0° |
NAJ | CAK | CAL | 111.9° | 113.8° |
CAK | NAJ | H21 | 106.2° | 120.0° |
NAJ | CAK | H22 | 115.2° | 113.0° |
C4 | CAE | NAD | 114.8° | 120.0° |
CAE | C4 | N3 | 119.4° | 120.5° |
CAE | NAD | CAC | 122.6° | 120.0° |
CAE | NAD | H20 | 118.7° | 120.0° |
C6 | N1 | C2 | 121.2° | 120.9° |
C4 | N3 | C2 | 121.0° | 120.9° |
CAK | CAL | OAM | 87.7° | 85.5° |
CAL | CAK | H22 | 114.5° | 113.8° |
CAK | CAL | H23 | 114.6° | 113.9° |
CAK | CAL | H24 | 114.6° | 113.9° |
NAD | CAC | CAB | 108.2° | 109.5° |
NAD | CAC | H18 | 109.8° | 109.5° |
NAD | CAC | H19 | 109.8° | 109.4° |
CAC | NAD | H20 | 118.7° | 120.0° |
CAC | CAB | OAA | 111.2° | 109.5° |
CAC | CAB | CAR | 110.4° | 109.5° |
CAC | CAB | H16 | 108.3° | 109.5° |
CAB | CAC | H18 | 109.8° | 109.5° |
CAB | CAC | H19 | 109.8° | 109.5° |
OAA | CAB | CAR | 108.7° | 109.4° |
OAA | CAB | H16 | 109.8° | 109.5° |
CAB | OAA | H17 | 109.5° | 114.0° |
CAU | CAT | NAS | 111.1° | 108.5° |
CAT | CAU | CAV | 110.9° | 110.0° |
CAU | CAT | H3 | 109.0° | 109.7° |
CAU | CAT | H4 | 109.0° | 109.6° |
CAT | CAU | H5 | 109.1° | 109.4° |
CAT | CAU | H6 | 109.1° | 109.4° |
CAT | NAS | CAR | 107.2° | 111.0° |
CAT | NAS | CAX | 112.9° | 110.3° |
NAS | CAT | H3 | 109.0° | 109.6° |
NAS | CAT | H4 | 109.0° | 109.6° |
CAB | CAR | NAS | 111.3° | 109.5° |
CAB | CAR | H14 | 109.0° | 109.5° |
CAB | CAR | H15 | 109.0° | 109.5° |
CAR | CAB | H16 | 108.4° | 109.5° |
CAR | NAS | CAX | 108.5° | 111.0° |
NAS | CAR | H14 | 109.0° | 109.5° |
NAS | CAR | H15 | 109.0° | 109.5° |
OAM | CAL | H23 | 114.6° | 113.8° |
OAM | CAL | H24 | 114.6° | 113.9° |
CAU | CAV | CBB | 118.1° | 118.4° |
CAU | CAV | CAW | 122.7° | 121.7° |
CAV | CAU | H5 | 109.1° | 109.5° |
CAV | CAU | H6 | 109.1° | 109.4° |
N1 | C2 | N3 | 118.7° | 122.1° |
N1 | C2 | H1 | 120.6° | 119.0° |
N3 | C2 | H1 | 120.7° | 119.0° |
NAS | CAX | CAW | 113.3° | 110.4° |
NAS | CAX | H11 | 108.5° | 109.3° |
NAS | CAX | H12 | 108.5° | 109.1° |
CBB | CAV | CAW | 119.2° | 119.9° |
CAV | CBB | CBA | 120.5° | 120.3° |
CAV | CBB | H7 | 119.7° | 119.9° |
CAV | CAW | CAX | 122.8° | 121.9° |
CAV | CAW | CAY | 119.5° | 119.8° |
CAX | CAW | CAY | 117.7° | 118.4° |
CAW | CAX | H11 | 108.5° | 109.3° |
CAW | CAX | H12 | 108.5° | 109.3° |
CBB | CBA | CAZ | 120.3° | 119.8° |
CBA | CBB | H7 | 119.7° | 119.8° |
CBB | CBA | H8 | 119.9° | 120.1° |
CAW | CAY | CAZ | 120.6° | 120.3° |
CAW | CAY | H10 | 119.7° | 119.9° |
CBA | CAZ | CAY | 119.9° | 119.9° |
CAZ | CBA | H8 | 119.8° | 120.1° |
CBA | CAZ | H9 | 120.1° | 120.0° |
CAY | CAZ | H9 | 120.0° | 120.1° |
CAZ | CAY | H10 | 119.7° | 119.8° |
H3 | CAT | H4 | 109.5° | 109.8° |
H5 | CAU | H6 | 109.5° | 109.2° |
H11 | CAX | H12 | 109.5° | 109.4° |
H14 | CAR | H15 | 109.5° | 109.5° |
H18 | CAC | H19 | 109.5° | 109.5° |
H23 | CAL | H24 | 109.5° | 113.0° |
H25 | CAN | H26 | 109.4° | 113.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAF | CAE | C4 | C5 | 39.9° | 0.0° |
OAF | CAE | C4 | NAD | 178.7° | 180.0° |
OAF | CAE | C4 | N3 | 141.5° | 180.0° |
OAF | CAE | NAD | CAC | 3.4° | 0.0° |
OAF | CAE | NAD | H20 | 176.6° | 180.0° |
CAK | CAN | OAM | H25 | 116.1° | 114.2° |
CAK | CAN | OAM | H26 | 116.1° | 114.1° |
CAN | CAK | NAJ | C6 | 178.8° | 108.8° |
CAN | CAK | NAJ | CAL | 94.6° | 96.2° |
CAN | CAK | NAJ | H22 | 132.3° | 132.0° |
CAN | CAK | CAL | H22 | 115.3° | 114.4° |
CAK | CAN | OAM | CAL | 20.6° | 24.2° |
CAN | CAK | NAJ | H21 | 59.5° | 71.2° |
CAN | CAK | CAL | H23 | 96.4° | 136.7° |
CAN | CAK | CAL | H24 | 135.8° | 91.7° |
CAK | CAN | H25 | H26 | 130.3° | 132.0° |
OAM | CAN | CAK | NAJ | 131.9° | 91.6° |
OAM | CAN | CAK | H22 | 95.5° | 136.8° |
CAN | OAM | CAL | H23 | 95.5° | 138.4° |
CAN | OAM | CAL | H24 | 136.7° | 90.0° |
OAM | CAN | H25 | H26 | 130.3° | 132.1° |
C6 | C5 | C4 | H2 | 180.0° | 179.7° |
C5 | C6 | NAJ | N1 | 180.0° | 179.7° |
C5 | C6 | NAJ | CAK | 174.6° | 0.0° |
C6 | C5 | C4 | CAE | 179.1° | 179.7° |
C6 | C5 | C4 | N3 | 0.5° | 0.3° |
C5 | C6 | N1 | C2 | 0.0° | 0.0° |
C5 | C6 | NAJ | H21 | 63.6° | 180.0° |
C4 | C5 | C6 | NAJ | 180.0° | 180.0° |
C5 | C4 | CAE | N3 | 178.6° | 180.0° |
C5 | C4 | CAE | NAD | 138.8° | 180.0° |
C4 | C5 | C6 | N1 | 0.0° | 0.3° |
C5 | C4 | N3 | C2 | 0.8° | 0.0° |
C6 | NAJ | CAK | H21 | 121.7° | 180.0° |
C6 | NAJ | CAK | CAL | 84.1° | 155.0° |
NAJ | C6 | N1 | C2 | 179.9° | 179.7° |
NAJ | C6 | C5 | H2 | 0.0° | 0.3° |
C6 | NAJ | CAK | H22 | 48.9° | 23.2° |
CAK | NAJ | C6 | N1 | 5.4° | 179.7° |
NAJ | CAK | CAL | H22 | 133.4° | 131.4° |
NAJ | CAK | CAL | OAM | 131.0° | 91.7° |
NAJ | CAK | CAL | H23 | 14.9° | 22.4° |
NAJ | CAK | CAL | H24 | 112.9° | 154.1° |
NAJ | CAK | CAN | H25 | 112.0° | 154.2° |
NAJ | CAK | CAN | H26 | 15.7° | 22.5° |
C4 | CAE | NAD | CAC | 175.3° | 180.0° |
CAE | C4 | N3 | C2 | 179.4° | 180.0° |
CAE | C4 | C5 | H2 | 0.9° | 0.1° |
C4 | CAE | NAD | H20 | 4.7° | 0.0° |
NAD | CAE | C4 | N3 | 39.8° | 0.0° |
CAE | NAD | CAC | H20 | 180.0° | 180.0° |
CAE | NAD | CAC | CAB | 114.3° | 180.0° |
CAE | NAD | CAC | H18 | 5.5° | 60.0° |
CAE | NAD | CAC | H19 | 125.9° | 60.0° |
C6 | N1 | C2 | N3 | 0.3° | 0.2° |
C6 | N1 | C2 | H1 | 179.7° | 179.9° |
N1 | C6 | C5 | H2 | 179.9° | 180.0° |
N1 | C6 | NAJ | H21 | 116.4° | 0.3° |
C4 | N3 | C2 | N1 | 0.8° | 0.2° |
C4 | N3 | C2 | H1 | 179.2° | 179.9° |
N3 | C4 | C5 | H2 | 179.5° | 180.0° |
CAK | CAL | OAM | H23 | 116.1° | 114.2° |
CAK | CAL | OAM | H24 | 116.1° | 114.2° |
CAL | CAK | NAJ | H21 | 154.1° | 25.0° |
CAK | CAL | H23 | H24 | 130.4° | 132.1° |
CAL | CAK | CAN | H25 | 135.9° | 91.6° |
CAL | CAK | CAN | H26 | 96.4° | 136.7° |
NAD | CAC | CAB | H18 | 119.8° | 120.0° |
NAD | CAC | CAB | H19 | 119.8° | 120.0° |
NAD | CAC | CAB | OAA | 164.7° | 60.1° |
NAD | CAC | CAB | CAR | 44.0° | 180.0° |
NAD | CAC | CAB | H16 | 74.6° | 60.0° |
NAD | CAC | H18 | H19 | 120.6° | 120.0° |
CAC | CAB | OAA | CAR | 121.8° | 120.0° |
CAC | CAB | OAA | H16 | 119.8° | 120.0° |
CAC | CAB | CAR | H16 | 118.4° | 120.0° |
CAC | CAB | CAR | NAS | 176.9° | 175.0° |
CAC | CAB | CAR | H14 | 62.9° | 65.0° |
CAC | CAB | CAR | H15 | 56.6° | 55.0° |
CAC | CAB | OAA | H17 | 180.0° | 59.9° |
CAB | CAC | H18 | H19 | 120.6° | 120.0° |
CAB | CAC | NAD | H20 | 65.7° | 0.0° |
OAA | CAB | CAR | H16 | 119.3° | 120.0° |
OAA | CAB | CAR | NAS | 54.6° | 65.0° |
OAA | CAB | CAR | H14 | 174.9° | 55.0° |
OAA | CAB | CAR | H15 | 65.6° | 175.0° |
OAA | CAB | CAC | H18 | 44.9° | 60.0° |
OAA | CAB | CAC | H19 | 75.5° | 180.0° |
CAU | CAT | NAS | H3 | 120.2° | 119.8° |
CAU | CAT | NAS | H4 | 120.2° | 119.7° |
CAU | CAT | NAS | CAR | 179.2° | 165.4° |
CAT | CAU | CAV | H5 | 120.2° | 120.2° |
CAT | CAU | CAV | H6 | 120.2° | 120.1° |
CAU | CAT | NAS | CAX | 59.8° | 71.3° |
CAT | CAU | CAV | CBB | 160.4° | 163.2° |
CAT | CAU | CAV | CAW | 19.7° | 16.9° |
CAU | CAT | H3 | H4 | 119.2° | 120.5° |
CAT | CAU | H5 | H6 | 119.4° | 119.7° |
CAT | NAS | CAR | CAB | 164.2° | 170.0° |
CAT | NAS | CAR | CAX | 122.2° | 123.0° |
NAS | CAT | CAU | CAV | 48.2° | 50.3° |
CAT | NAS | CAX | CAW | 39.1° | 52.6° |
NAS | CAT | H3 | H4 | 119.2° | 120.5° |
NAS | CAT | CAU | H5 | 168.4° | 170.6° |
NAS | CAT | CAU | H6 | 72.0° | 69.8° |
CAT | NAS | CAX | H11 | 159.6° | 67.7° |
CAT | NAS | CAX | H12 | 81.5° | 172.8° |
CAT | NAS | CAR | H14 | 75.5° | 50.0° |
CAT | NAS | CAR | H15 | 44.0° | 70.0° |
CAB | CAR | NAS | H14 | 120.3° | 120.0° |
CAB | CAR | NAS | H15 | 120.2° | 120.0° |
CAB | CAR | NAS | CAX | 73.6° | 67.0° |
CAB | CAR | H14 | H15 | 119.2° | 120.0° |
CAR | CAB | OAA | H17 | 58.3° | 60.1° |
CAR | CAB | CAC | H18 | 75.9° | 60.0° |
CAR | CAB | CAC | H19 | 163.7° | 60.1° |
CAR | NAS | CAX | CAW | 157.7° | 176.0° |
CAR | NAS | CAT | H3 | 60.6° | 45.6° |
CAR | NAS | CAT | H4 | 59.0° | 74.9° |
CAR | NAS | CAX | H11 | 81.7° | 55.7° |
CAR | NAS | CAX | H12 | 37.1° | 63.9° |
NAS | CAR | H14 | H15 | 119.2° | 120.0° |
NAS | CAR | CAB | H16 | 64.7° | 55.0° |
OAM | CAL | CAK | H22 | 95.5° | 136.9° |
OAM | CAL | H23 | H24 | 130.4° | 132.0° |
CAL | OAM | CAN | H25 | 136.7° | 90.0° |
CAL | OAM | CAN | H26 | 95.5° | 138.3° |
CAU | CAV | CBB | CAW | 179.8° | 180.0° |
CAU | CAV | CAW | CAX | 0.2° | 0.5° |
CAU | CAV | CBB | CBA | 179.8° | 179.9° |
CAU | CAV | CAW | CAY | 180.0° | 179.8° |
CAV | CAU | CAT | H3 | 168.5° | 170.1° |
CAV | CAU | CAT | H4 | 72.0° | 69.4° |
CAV | CAU | H5 | H6 | 119.3° | 119.8° |
CAU | CAV | CBB | H7 | 0.2° | 0.2° |
N1 | C2 | N3 | H1 | 180.0° | 179.7° |
NAS | CAX | CAW | CAV | 9.6° | 17.6° |
NAS | CAX | CAW | H11 | 120.6° | 120.3° |
NAS | CAX | CAW | H12 | 120.6° | 120.0° |
NAS | CAX | CAW | CAY | 170.6° | 162.7° |
CAX | NAS | CAT | H3 | 180.0° | 169.0° |
CAX | NAS | CAT | H4 | 60.4° | 48.4° |
NAS | CAX | H11 | H12 | 118.3° | 119.4° |
CAX | NAS | CAR | H14 | 46.7° | 173.0° |
CAX | NAS | CAR | H15 | 166.2° | 53.0° |
CBB | CAV | CAW | CAX | 179.9° | 179.5° |
CAV | CBB | CBA | H7 | 180.0° | 179.9° |
CBB | CAV | CAW | CAY | 0.2° | 0.2° |
CAV | CBB | CBA | CAZ | 0.3° | 0.1° |
CBB | CAV | CAU | H5 | 40.2° | 43.0° |
CBB | CAV | CAU | H6 | 79.3° | 76.7° |
CAV | CBB | CBA | H8 | 179.7° | 179.9° |
CAV | CAW | CAX | CAY | 179.8° | 179.7° |
CAW | CAV | CBB | CBA | 0.4° | 0.1° |
CAV | CAW | CAY | CAZ | 0.2° | 0.1° |
CAW | CAV | CAU | H5 | 140.0° | 137.1° |
CAW | CAV | CAU | H6 | 100.5° | 103.2° |
CAW | CAV | CBB | H7 | 179.6° | 179.9° |
CAV | CAW | CAY | H10 | 179.8° | 179.8° |
CAV | CAW | CAX | H11 | 130.2° | 102.6° |
CAV | CAW | CAX | H12 | 111.0° | 137.7° |
CAX | CAW | CAY | CAZ | 179.6° | 179.6° |
CAX | CAW | CAY | H10 | 0.4° | 0.5° |
CAW | CAX | H11 | H12 | 118.2° | 119.7° |
CBB | CBA | CAZ | H8 | 180.0° | 180.0° |
CBB | CBA | CAZ | CAY | 0.0° | 0.1° |
CBB | CBA | CAZ | H9 | 180.0° | 179.9° |
CAW | CAY | CAZ | CBA | 0.3° | 0.0° |
CAW | CAY | CAZ | H10 | 180.0° | 180.0° |
CAW | CAY | CAZ | H9 | 179.7° | 180.0° |
CAY | CAW | CAX | H11 | 50.1° | 77.1° |
CAY | CAW | CAX | H12 | 68.8° | 42.6° |
CBA | CAZ | CAY | H9 | 180.0° | 180.0° |
CAZ | CBA | CBB | H7 | 179.7° | 180.0° |
CBA | CAZ | CAY | H10 | 179.7° | 179.9° |
CAY | CAZ | CBA | H8 | 180.0° | 179.9° |
H3 | CAT | CAU | H5 | 71.3° | 69.7° |
H3 | CAT | CAU | H6 | 48.2° | 49.9° |
H4 | CAT | CAU | H5 | 48.2° | 50.9° |
H4 | CAT | CAU | H6 | 167.8° | 170.5° |
H7 | CBB | CBA | H8 | 0.3° | 0.0° |
H8 | CBA | CAZ | H9 | 0.0° | 0.1° |
H9 | CAZ | CAY | H10 | 0.3° | 0.0° |
H14 | CAR | CAB | H16 | 55.6° | 175.0° |
H15 | CAR | CAB | H16 | 175.1° | 65.0° |
H16 | CAB | OAA | H17 | 60.2° | 180.0° |
H16 | CAB | CAC | H18 | 165.6° | 180.0° |
H16 | CAB | CAC | H19 | 45.2° | 60.0° |
H18 | CAC | NAD | H20 | 174.5° | 120.0° |
H19 | CAC | NAD | H20 | 54.1° | 120.0° |
H21 | NAJ | CAK | H22 | 72.8° | 156.8° |
H22 | CAK | CAL | H23 | 148.4° | 109.0° |
H22 | CAK | CAL | H24 | 20.5° | 22.7° |
H22 | CAK | CAN | H25 | 20.6° | 22.6° |
H22 | CAK | CAN | H26 | 148.4° | 109.1° |