563
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAC | NBE | sing | 1.47Å | 1.49Å | |
CAL | NBE | sing | 1.47Å | 1.50Å | |
CAL | CAN | sing | 1.53Å | 1.43Å | |
NBE | CAM | sing | 1.47Å | 1.45Å | |
CAN | NBF | sing | 1.47Å | 1.51Å | |
CAH | CAF | doub | 1.38Å | 1.40Å | Aromatic |
CAH | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
CAF | CAY | sing | 1.39Å | 1.40Å | Aromatic |
NBF | C4 | sing | 1.39Å | 1.38Å | |
NBF | CAO | sing | 1.47Å | 1.49Å | |
CAM | CAO | sing | 1.53Å | 1.52Å | |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
OAV | CAZ | sing | 1.36Å | 1.37Å | |
OAV | C2 | sing | 1.35Å | 1.37Å | |
C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
CAZ | CAI | doub | 1.39Å | 1.39Å | Aromatic |
C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
CAY | NAS | sing | 1.40Å | 1.35Å | |
CAY | CAG | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
NAS | CAW | sing | 1.35Å | 1.36Å | |
N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
C6 | NAT | sing | 1.39Å | 1.39Å | |
CAI | CAG | sing | 1.38Å | 1.40Å | Aromatic |
CAW | OAD | doub | 1.22Å | 1.23Å | |
CAW | CAE | sing | 1.47Å | 1.56Å | |
CAE | CAA | doub | 1.33Å | 1.55Å | |
NAT | CBA | sing | 1.40Å | 1.37Å | |
CBA | CAJ | sing | 1.40Å | 1.33Å | Aromatic |
CBA | NAP | doub | 1.31Å | 1.35Å | Aromatic |
CAJ | CAX | doub | 1.35Å | 1.34Å | Aromatic |
NAP | NAU | sing | 1.40Å | 1.23Å | Aromatic |
CAX | NAU | sing | 1.35Å | 1.30Å | Aromatic |
CAX | CAB | sing | 1.51Å | 1.54Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
CAN | H2 | sing | 1.09Å | 1.10Å | |
CAN | H3 | sing | 1.09Å | 1.10Å | |
CAL | H4 | sing | 1.09Å | 1.10Å | |
CAL | H5 | sing | 1.09Å | 1.10Å | |
CAC | H7 | sing | 1.09Å | 1.10Å | |
CAC | H8 | sing | 1.09Å | 1.10Å | |
CAC | H9 | sing | 1.09Å | 1.10Å | |
CAM | H10 | sing | 1.09Å | 1.10Å | |
CAM | H11 | sing | 1.09Å | 1.10Å | |
CAO | H12 | sing | 1.09Å | 1.10Å | |
CAO | H13 | sing | 1.09Å | 1.10Å | |
NAT | H14 | sing | 0.97Å | 1.00Å | |
CAJ | H15 | sing | 1.08Å | 1.08Å | |
CAB | H16 | sing | 1.09Å | 1.10Å | |
CAB | H17 | sing | 1.09Å | 1.10Å | |
CAB | H18 | sing | 1.09Å | 1.10Å | |
NAU | H19 | sing | 0.97Å | 1.00Å | |
CAI | H20 | sing | 1.08Å | 1.08Å | |
CAG | H21 | sing | 1.08Å | 1.08Å | |
CAH | H22 | sing | 1.08Å | 1.08Å | |
CAF | H23 | sing | 1.08Å | 1.08Å | |
NAS | H24 | sing | 0.97Å | 1.00Å | |
CAE | H25 | sing | 1.08Å | 1.08Å | |
CAA | H27 | sing | 1.08Å | 1.08Å | |
CAA | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAC | NBE | CAL | 112.5° | 111.0° |
CAC | NBE | CAM | 107.1° | 111.0° |
NBE | CAC | H7 | 109.5° | 109.5° |
NBE | CAC | H8 | 109.5° | 109.5° |
NBE | CAC | H9 | 109.5° | 109.5° |
NBE | CAL | CAN | 114.5° | 109.4° |
CAL | NBE | CAM | 110.2° | 110.9° |
NBE | CAL | H4 | 108.2° | 109.5° |
NBE | CAL | H5 | 108.2° | 109.4° |
CAL | CAN | NBF | 116.4° | 109.3° |
CAL | CAN | H2 | 107.7° | 109.5° |
CAL | CAN | H3 | 107.7° | 109.4° |
CAN | CAL | H4 | 108.2° | 109.5° |
CAN | CAL | H5 | 108.2° | 109.5° |
NBE | CAM | CAO | 106.7° | 109.4° |
NBE | CAM | H10 | 110.2° | 109.5° |
NBE | CAM | H11 | 110.2° | 109.5° |
CAN | NBF | C4 | 120.6° | 111.0° |
CAN | NBF | CAO | 120.8° | 110.9° |
NBF | CAN | H2 | 107.7° | 109.6° |
NBF | CAN | H3 | 107.7° | 109.5° |
CAF | CAH | CAZ | 121.4° | 120.1° |
CAH | CAF | CAY | 120.2° | 119.9° |
CAF | CAH | H22 | 119.3° | 120.0° |
CAH | CAF | H23 | 119.9° | 120.0° |
CAH | CAZ | OAV | 118.5° | 120.0° |
CAH | CAZ | CAI | 118.2° | 120.0° |
CAZ | CAH | H22 | 119.3° | 119.9° |
CAF | CAY | NAS | 120.1° | 120.0° |
CAF | CAY | CAG | 118.1° | 120.0° |
CAY | CAF | H23 | 119.9° | 120.0° |
C4 | NBF | CAO | 118.5° | 111.0° |
NBF | C4 | N3 | 118.6° | 120.4° |
NBF | C4 | C5 | 124.5° | 120.5° |
NBF | CAO | CAM | 113.7° | 109.3° |
NBF | CAO | H12 | 108.4° | 109.5° |
NBF | CAO | H13 | 108.4° | 109.5° |
CAO | CAM | H10 | 110.1° | 109.5° |
CAO | CAM | H11 | 110.2° | 109.5° |
CAM | CAO | H12 | 108.4° | 109.5° |
CAM | CAO | H13 | 108.4° | 109.5° |
C4 | N3 | C2 | 122.3° | 120.8° |
N3 | C4 | C5 | 116.9° | 119.1° |
N3 | C2 | OAV | 114.5° | 119.1° |
N3 | C2 | N1 | 120.6° | 121.8° |
CAZ | OAV | C2 | 128.2° | 118.0° |
OAV | CAZ | CAI | 123.2° | 120.0° |
OAV | C2 | N1 | 124.9° | 119.1° |
C4 | C5 | C6 | 121.3° | 118.4° |
C4 | C5 | H1 | 119.4° | 120.8° |
CAZ | CAI | CAG | 120.6° | 120.0° |
CAZ | CAI | H20 | 119.7° | 120.0° |
C2 | N1 | C6 | 122.7° | 120.8° |
NAS | CAY | CAG | 121.7° | 120.0° |
CAY | NAS | CAW | 125.2° | 120.0° |
CAY | NAS | H24 | 117.4° | 120.1° |
CAY | CAG | CAI | 121.5° | 120.0° |
CAY | CAG | H21 | 119.3° | 120.0° |
C5 | C6 | N1 | 116.2° | 119.1° |
C5 | C6 | NAT | 118.4° | 120.5° |
C6 | C5 | H1 | 119.3° | 120.8° |
NAS | CAW | OAD | 119.9° | 119.9° |
NAS | CAW | CAE | 120.2° | 120.0° |
CAW | NAS | H24 | 117.4° | 119.9° |
N1 | C6 | NAT | 125.4° | 120.4° |
C6 | NAT | CBA | 126.3° | 120.0° |
C6 | NAT | H14 | 116.9° | 120.0° |
CAG | CAI | H20 | 119.7° | 120.0° |
CAI | CAG | H21 | 119.2° | 120.0° |
OAD | CAW | CAE | 119.9° | 120.0° |
CAW | CAE | CAA | 120.8° | 120.0° |
CAW | CAE | H25 | 119.6° | 120.0° |
CAA | CAE | H25 | 119.6° | 120.0° |
CAE | CAA | H27 | 120.0° | 120.0° |
CAE | CAA | H28 | 120.0° | 120.0° |
NAT | CBA | CAJ | 130.2° | 125.9° |
NAT | CBA | NAP | 125.2° | 126.0° |
CBA | NAT | H14 | 116.9° | 120.0° |
CAJ | CBA | NAP | 104.6° | 108.0° |
CBA | CAJ | CAX | 106.1° | 107.8° |
CBA | CAJ | H15 | 126.9° | 126.1° |
CBA | NAP | NAU | 112.5° | 108.2° |
CAJ | CAX | NAU | 109.5° | 107.9° |
CAJ | CAX | CAB | 126.7° | 126.1° |
CAX | CAJ | H15 | 127.0° | 126.1° |
NAP | NAU | CAX | 107.2° | 108.0° |
NAP | NAU | H19 | 126.4° | 126.0° |
NAU | CAX | CAB | 123.8° | 126.1° |
CAX | NAU | H19 | 126.4° | 126.0° |
CAX | CAB | H16 | 109.5° | 109.5° |
CAX | CAB | H17 | 109.5° | 109.5° |
CAX | CAB | H18 | 109.4° | 109.5° |
H2 | CAN | H3 | 109.4° | 109.5° |
H4 | CAL | H5 | 109.5° | 109.5° |
H7 | CAC | H8 | 109.5° | 109.4° |
H7 | CAC | H9 | 109.4° | 109.5° |
H8 | CAC | H9 | 109.4° | 109.5° |
H10 | CAM | H11 | 109.5° | 109.5° |
H12 | CAO | H13 | 109.5° | 109.5° |
H16 | CAB | H17 | 109.5° | 109.5° |
H16 | CAB | H18 | 109.5° | 109.4° |
H17 | CAB | H18 | 109.4° | 109.4° |
H27 | CAA | H28 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAC | NBE | CAL | CAM | 119.5° | 123.8° |
CAC | NBE | CAL | CAN | 176.0° | 64.5° |
CAC | NBE | CAM | CAO | 166.4° | 64.6° |
CAC | NBE | CAL | H4 | 55.2° | 175.5° |
CAC | NBE | CAL | H5 | 63.3° | 55.4° |
NBE | CAC | H7 | H8 | 120.1° | 120.0° |
NBE | CAC | H7 | H9 | 120.0° | 120.0° |
NBE | CAC | H8 | H9 | 120.0° | 120.0° |
CAC | NBE | CAM | H10 | 46.8° | 175.5° |
CAC | NBE | CAM | H11 | 74.1° | 55.4° |
NBE | CAL | CAN | H4 | 120.7° | 120.0° |
NBE | CAL | CAN | H5 | 120.7° | 119.9° |
NBE | CAL | CAN | NBF | 14.5° | 58.5° |
CAL | NBE | CAM | CAO | 70.9° | 59.3° |
NBE | CAL | CAN | H2 | 135.5° | 61.6° |
NBE | CAL | CAN | H3 | 106.5° | 178.4° |
NBE | CAL | H4 | H5 | 117.7° | 120.0° |
CAL | NBE | CAC | H7 | 180.0° | 60.0° |
CAL | NBE | CAC | H8 | 60.0° | 180.0° |
CAL | NBE | CAC | H9 | 60.0° | 60.0° |
CAL | NBE | CAM | H10 | 169.6° | 60.6° |
CAL | NBE | CAM | H11 | 48.7° | 179.3° |
CAN | CAL | NBE | CAM | 56.5° | 59.3° |
CAL | CAN | NBF | H2 | 121.0° | 120.0° |
CAL | CAN | NBF | H3 | 121.0° | 119.9° |
CAL | CAN | NBF | C4 | 176.1° | 176.8° |
CAL | CAN | NBF | CAO | 9.2° | 59.4° |
CAL | CAN | H2 | H3 | 116.9° | 120.0° |
CAN | CAL | H4 | H5 | 117.7° | 120.1° |
NBE | CAM | CAO | NBF | 45.2° | 58.4° |
NBE | CAM | CAO | H10 | 119.6° | 120.0° |
NBE | CAM | CAO | H11 | 119.6° | 120.0° |
CAM | NBE | CAL | H4 | 64.3° | 60.7° |
CAM | NBE | CAL | H5 | 177.2° | 179.3° |
CAM | NBE | CAC | H7 | 58.7° | 63.8° |
CAM | NBE | CAC | H8 | 178.7° | 56.2° |
CAM | NBE | CAC | H9 | 61.3° | 176.2° |
NBE | CAM | H10 | H11 | 121.3° | 120.1° |
NBE | CAM | CAO | H12 | 165.8° | 178.4° |
NBE | CAM | CAO | H13 | 75.4° | 61.6° |
CAN | NBF | C4 | CAO | 174.9° | 123.8° |
CAN | NBF | CAO | CAM | 6.7° | 59.4° |
CAN | NBF | C4 | N3 | 14.2° | 0.3° |
CAN | NBF | C4 | C5 | 167.1° | 180.0° |
NBF | CAN | H2 | H3 | 116.9° | 120.1° |
NBF | CAN | CAL | H4 | 106.2° | 61.5° |
NBF | CAN | CAL | H5 | 135.3° | 178.3° |
CAN | NBF | CAO | H12 | 127.3° | 179.3° |
CAN | NBF | CAO | H13 | 113.9° | 60.6° |
CAF | CAH | CAZ | H22 | 180.0° | 180.0° |
CAH | CAF | CAY | H23 | 180.0° | 179.9° |
CAF | CAH | CAZ | OAV | 178.5° | 180.0° |
CAF | CAH | CAZ | CAI | 1.5° | 0.3° |
CAH | CAF | CAY | NAS | 178.2° | 180.0° |
CAH | CAF | CAY | CAG | 0.8° | 0.4° |
CAZ | CAH | CAF | CAY | 1.0° | 0.1° |
CAH | CAZ | OAV | CAI | 176.9° | 179.6° |
CAH | CAZ | OAV | C2 | 134.5° | 111.5° |
CAH | CAZ | CAI | CAG | 1.8° | 0.4° |
CAH | CAZ | CAI | H20 | 178.2° | 179.7° |
CAZ | CAH | CAF | H23 | 179.0° | 180.0° |
CAF | CAY | NAS | CAG | 177.3° | 179.6° |
CAF | CAY | NAS | CAW | 102.9° | 143.8° |
CAF | CAY | CAG | CAI | 1.1° | 0.3° |
CAF | CAY | CAG | H21 | 178.8° | 179.7° |
CAY | CAF | CAH | H22 | 179.0° | 180.0° |
CAF | CAY | NAS | H24 | 77.1° | 36.2° |
C4 | NBF | CAO | CAM | 168.2° | 176.8° |
NBF | C4 | N3 | C5 | 178.8° | 179.7° |
NBF | C4 | N3 | C2 | 180.0° | 179.7° |
NBF | C4 | C5 | C6 | 178.9° | 179.7° |
NBF | C4 | C5 | H1 | 1.1° | 0.3° |
C4 | NBF | CAN | H2 | 62.9° | 63.2° |
C4 | NBF | CAN | H3 | 55.0° | 56.9° |
C4 | NBF | CAO | H12 | 47.5° | 56.8° |
C4 | NBF | CAO | H13 | 71.2° | 63.3° |
NBF | CAO | CAM | H12 | 120.6° | 120.0° |
NBF | CAO | CAM | H13 | 120.6° | 120.0° |
CAO | NBF | C4 | N3 | 160.7° | 123.5° |
CAO | NBF | C4 | C5 | 18.1° | 56.2° |
CAO | NBF | CAN | H2 | 111.8° | 60.6° |
CAO | NBF | CAN | H3 | 130.2° | 179.3° |
NBF | CAO | CAM | H10 | 164.8° | 61.6° |
NBF | CAO | CAM | H11 | 74.4° | 178.4° |
NBF | CAO | H12 | H13 | 118.1° | 120.1° |
CAO | CAM | H10 | H11 | 121.3° | 120.0° |
CAM | CAO | H12 | H13 | 118.0° | 120.0° |
C4 | N3 | C2 | OAV | 179.8° | 180.0° |
C4 | N3 | C2 | N1 | 1.4° | 0.0° |
N3 | C4 | C5 | C6 | 0.2° | 0.0° |
N3 | C4 | C5 | H1 | 179.8° | 180.0° |
N3 | C2 | OAV | CAZ | 175.4° | 175.1° |
N3 | C2 | OAV | N1 | 178.4° | 180.0° |
C2 | N3 | C4 | C5 | 1.2° | 0.0° |
N3 | C2 | N1 | C6 | 0.4° | 0.0° |
CAZ | OAV | C2 | N1 | 6.2° | 4.9° |
OAV | CAZ | CAI | CAG | 178.7° | 180.0° |
OAV | CAZ | CAI | H20 | 1.3° | 0.1° |
OAV | CAZ | CAH | H22 | 1.5° | 0.0° |
C2 | OAV | CAZ | CAI | 48.7° | 68.8° |
OAV | C2 | N1 | C6 | 178.7° | 180.0° |
C4 | C5 | C6 | H1 | 180.0° | 180.0° |
C4 | C5 | C6 | N1 | 0.7° | 0.0° |
C4 | C5 | C6 | NAT | 180.0° | 180.0° |
CAZ | CAI | CAG | CAY | 1.7° | 0.1° |
CAZ | CAI | CAG | H20 | 180.0° | 179.9° |
CAZ | CAI | CAG | H21 | 178.3° | 180.0° |
CAI | CAZ | CAH | H22 | 178.6° | 179.6° |
C2 | N1 | C6 | C5 | 0.6° | 0.0° |
C2 | N1 | C6 | NAT | 179.8° | 180.0° |
CAY | NAS | CAW | H24 | 180.0° | 180.0° |
NAS | CAY | CAG | CAI | 178.5° | 179.9° |
CAY | NAS | CAW | OAD | 178.2° | 4.6° |
CAY | NAS | CAW | CAE | 1.7° | 175.4° |
NAS | CAY | CAG | H21 | 1.5° | 0.0° |
NAS | CAY | CAF | H23 | 1.8° | 0.1° |
CAG | CAY | NAS | CAW | 79.9° | 36.6° |
CAY | CAG | CAI | H21 | 180.0° | 180.0° |
CAY | CAG | CAI | H20 | 178.3° | 180.0° |
CAG | CAY | CAF | H23 | 179.2° | 179.7° |
CAG | CAY | NAS | H24 | 100.1° | 143.4° |
C5 | C6 | N1 | NAT | 179.2° | 180.0° |
C5 | C6 | NAT | CBA | 177.0° | 7.2° |
C5 | C6 | NAT | H14 | 3.0° | 172.9° |
NAS | CAW | OAD | CAE | 179.9° | 180.0° |
NAS | CAW | CAE | CAA | 179.2° | 180.0° |
NAS | CAW | CAE | H25 | 0.8° | 0.0° |
N1 | C6 | NAT | CBA | 3.8° | 172.8° |
N1 | C6 | C5 | H1 | 179.3° | 180.0° |
N1 | C6 | NAT | H14 | 176.2° | 7.1° |
C6 | NAT | CBA | H14 | 180.0° | 179.9° |
C6 | NAT | CBA | CAJ | 15.2° | 175.4° |
C6 | NAT | CBA | NAP | 166.0° | 4.3° |
NAT | C6 | C5 | H1 | 0.0° | 0.0° |
OAD | CAW | CAE | CAA | 0.9° | 0.0° |
OAD | CAW | NAS | H24 | 1.8° | 175.4° |
OAD | CAW | CAE | H25 | 179.1° | 180.0° |
CAW | CAE | CAA | H25 | 180.0° | 180.0° |
CAE | CAW | NAS | H24 | 178.3° | 4.6° |
CAW | CAE | CAA | H27 | 180.0° | 179.9° |
CAW | CAE | CAA | H28 | 0.0° | 0.1° |
CAE | CAA | H27 | H28 | 180.0° | 179.9° |
NAT | CBA | CAJ | NAP | 178.9° | 179.8° |
NAT | CBA | CAJ | CAX | 179.1° | 180.0° |
NAT | CBA | NAP | NAU | 179.5° | 179.9° |
NAT | CBA | CAJ | H15 | 0.9° | 0.0° |
CBA | CAJ | CAX | H15 | 180.0° | 180.0° |
CAJ | CBA | NAP | NAU | 0.5° | 0.3° |
CBA | CAJ | CAX | NAU | 0.1° | 0.0° |
CBA | CAJ | CAX | CAB | 179.9° | 180.0° |
CAJ | CBA | NAT | H14 | 164.8° | 4.5° |
NAP | CBA | CAJ | CAX | 0.2° | 0.2° |
CBA | NAP | NAU | CAX | 0.6° | 0.3° |
NAP | CBA | NAT | H14 | 14.0° | 175.7° |
NAP | CBA | CAJ | H15 | 179.8° | 179.8° |
CBA | NAP | NAU | H19 | 179.4° | 179.8° |
CAJ | CAX | NAU | NAP | 0.4° | 0.2° |
CAJ | CAX | NAU | CAB | 179.8° | 180.0° |
CAJ | CAX | CAB | H16 | 89.9° | 90.0° |
CAJ | CAX | CAB | H17 | 150.1° | 150.0° |
CAJ | CAX | CAB | H18 | 30.1° | 30.0° |
CAJ | CAX | NAU | H19 | 179.5° | 180.0° |
NAP | NAU | CAX | H19 | 180.0° | 179.8° |
NAP | NAU | CAX | CAB | 179.7° | 179.8° |
NAU | CAX | CAJ | H15 | 179.9° | 180.0° |
NAU | CAX | CAB | H16 | 89.9° | 90.0° |
NAU | CAX | CAB | H17 | 30.1° | 30.0° |
NAU | CAX | CAB | H18 | 150.1° | 150.0° |
CAB | CAX | CAJ | H15 | 0.1° | 0.0° |
CAX | CAB | H16 | H17 | 120.0° | 120.1° |
CAX | CAB | H16 | H18 | 120.0° | 120.0° |
CAX | CAB | H17 | H18 | 120.0° | 120.0° |
CAB | CAX | NAU | H19 | 0.3° | 0.0° |
H2 | CAN | CAL | H4 | 14.8° | 178.4° |
H2 | CAN | CAL | H5 | 103.7° | 58.3° |
H3 | CAN | CAL | H4 | 132.8° | 58.4° |
H3 | CAN | CAL | H5 | 14.2° | 61.7° |
H7 | CAC | H8 | H9 | 120.0° | 120.0° |
H10 | CAM | CAO | H12 | 74.6° | 58.4° |
H10 | CAM | CAO | H13 | 44.1° | 178.4° |
H11 | CAM | CAO | H12 | 46.3° | 61.6° |
H11 | CAM | CAO | H13 | 165.0° | 58.4° |
H16 | CAB | H17 | H18 | 120.0° | 119.9° |
H20 | CAI | CAG | H21 | 1.7° | 0.1° |
H22 | CAH | CAF | H23 | 1.0° | 0.1° |
H25 | CAE | CAA | H27 | 0.0° | 0.1° |
H25 | CAE | CAA | H28 | 180.0° | 180.0° |