69B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAX | NAT | sing | 1.47Å | 1.48Å | |
CAY | CAZ | sing | 1.53Å | 1.52Å | |
CAY | CAW | sing | 1.53Å | 1.52Å | |
NAU | NAT | sing | 1.40Å | 1.30Å | Aromatic |
NAU | CAV | doub | 1.30Å | 1.33Å | Aromatic |
NAT | CAQ | sing | 1.37Å | 1.35Å | Aromatic |
CAZ | CAW | sing | 1.53Å | 1.52Å | |
CAV | CAW | sing | 1.51Å | 1.54Å | |
CAV | CAR | sing | 1.46Å | 1.36Å | Aromatic |
CAQ | CAP | doub | 1.39Å | 1.36Å | Aromatic |
CAQ | CAR | sing | 1.41Å | 1.35Å | Aromatic |
CAP | CAO | sing | 1.36Å | 1.40Å | Aromatic |
CAR | CAS | doub | 1.40Å | 1.36Å | Aromatic |
CAI | CAD | sing | 1.53Å | 1.52Å | |
CAO | CAN | doub | 1.40Å | 1.40Å | Aromatic |
CAS | CAN | sing | 1.39Å | 1.42Å | Aromatic |
CAD | NAE | sing | 1.47Å | 1.48Å | |
CAD | CAC | sing | 1.53Å | 1.55Å | |
CAN | CAJ | sing | 1.48Å | 1.43Å | |
NAE | CAF | sing | 1.39Å | 1.41Å | |
CAJ | CAF | doub | 1.40Å | 1.41Å | Aromatic |
CAJ | CAK | sing | 1.39Å | 1.40Å | Aromatic |
CAF | CAG | sing | 1.39Å | 1.39Å | Aromatic |
CAC | CAB | sing | 1.51Å | 1.43Å | |
OAH | CAB | doub | 1.21Å | 1.24Å | |
CAB | NAA | sing | 1.35Å | 1.38Å | |
CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
CAG | NAA | sing | 1.40Å | 1.40Å | |
CAG | CAM | doub | 1.38Å | 1.40Å | Aromatic |
CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
CAY | H1 | sing | 1.09Å | 1.10Å | |
CAY | H2 | sing | 1.09Å | 1.10Å | |
CAZ | H3 | sing | 1.09Å | 1.10Å | |
CAZ | H4 | sing | 1.09Å | 1.10Å | |
CAW | H5 | sing | 1.09Å | 1.10Å | |
CAS | H6 | sing | 1.08Å | 1.08Å | |
CAX | H7 | sing | 1.09Å | 1.10Å | |
CAX | H8 | sing | 1.09Å | 1.10Å | |
CAX | H9 | sing | 1.09Å | 1.10Å | |
CAP | H10 | sing | 1.08Å | 1.08Å | |
CAO | H11 | sing | 1.08Å | 1.08Å | |
NAE | H12 | sing | 1.01Å | 1.00Å | |
CAD | H13 | sing | 1.09Å | 1.10Å | |
CAI | H14 | sing | 1.09Å | 1.10Å | |
CAI | H15 | sing | 1.09Å | 1.10Å | |
CAI | H16 | sing | 1.09Å | 1.10Å | |
CAC | H17 | sing | 1.09Å | 1.10Å | |
CAC | H18 | sing | 1.09Å | 1.10Å | |
NAA | H19 | sing | 0.97Å | 1.00Å | |
CAM | H20 | sing | 1.08Å | 1.08Å | |
CAL | H21 | sing | 1.08Å | 1.08Å | |
CAK | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAX | NAT | NAU | 121.7° | 125.4° |
CAX | NAT | CAQ | 127.2° | 125.5° |
NAT | CAX | H7 | 109.5° | 109.5° |
NAT | CAX | H8 | 109.5° | 109.4° |
NAT | CAX | H9 | 109.5° | 109.5° |
CAZ | CAY | CAW | 60.2° | 60.0° |
CAY | CAZ | CAW | 60.1° | 60.0° |
CAZ | CAY | H1 | 120.0° | 117.4° |
CAZ | CAY | H2 | 120.0° | 117.5° |
CAY | CAZ | H3 | 120.0° | 117.5° |
CAY | CAZ | H4 | 120.0° | 117.5° |
CAY | CAW | CAZ | 59.7° | 60.0° |
CAY | CAW | CAV | 117.4° | 117.5° |
CAW | CAY | H1 | 120.0° | 117.5° |
CAW | CAY | H2 | 119.9° | 117.5° |
CAY | CAW | H5 | 116.1° | 117.5° |
NAT | NAU | CAV | 106.5° | 110.1° |
NAU | NAT | CAQ | 110.5° | 109.1° |
NAU | CAV | CAW | 121.2° | 126.1° |
NAU | CAV | CAR | 110.6° | 107.8° |
NAT | CAQ | CAP | 131.4° | 133.6° |
NAT | CAQ | CAR | 107.0° | 106.7° |
CAZ | CAW | CAV | 120.1° | 117.5° |
CAW | CAZ | H3 | 120.0° | 117.5° |
CAW | CAZ | H4 | 120.0° | 117.6° |
CAZ | CAW | H5 | 116.0° | 117.5° |
CAW | CAV | CAR | 127.9° | 126.1° |
CAV | CAW | H5 | 115.8° | 115.5° |
CAV | CAR | CAQ | 105.2° | 106.3° |
CAV | CAR | CAS | 134.3° | 133.9° |
CAP | CAQ | CAR | 121.5° | 119.7° |
CAQ | CAP | CAO | 119.6° | 120.2° |
CAQ | CAP | H10 | 120.2° | 119.9° |
CAQ | CAR | CAS | 120.4° | 119.8° |
CAP | CAO | CAN | 120.3° | 120.6° |
CAO | CAP | H10 | 120.2° | 119.9° |
CAP | CAO | H11 | 119.8° | 119.6° |
CAR | CAS | CAN | 121.1° | 119.4° |
CAR | CAS | H6 | 119.5° | 120.3° |
CAI | CAD | NAE | 109.3° | 109.3° |
CAI | CAD | CAC | 111.0° | 109.3° |
CAI | CAD | H13 | 108.4° | 109.2° |
CAD | CAI | H14 | 109.5° | 109.5° |
CAD | CAI | H15 | 109.5° | 109.5° |
CAD | CAI | H16 | 109.5° | 109.5° |
CAO | CAN | CAS | 116.8° | 120.2° |
CAO | CAN | CAJ | 122.4° | 119.9° |
CAN | CAO | H11 | 119.8° | 119.7° |
CAS | CAN | CAJ | 120.7° | 119.9° |
CAN | CAS | H6 | 119.4° | 120.3° |
NAE | CAD | CAC | 111.1° | 110.4° |
CAD | NAE | CAF | 122.4° | 112.5° |
CAD | NAE | H12 | 106.1° | 111.1° |
NAE | CAD | H13 | 109.0° | 109.3° |
CAD | CAC | CAB | 111.4° | 110.4° |
CAC | CAD | H13 | 108.0° | 109.3° |
CAD | CAC | H17 | 109.0° | 109.3° |
CAD | CAC | H18 | 109.0° | 109.3° |
CAN | CAJ | CAF | 123.4° | 120.2° |
CAN | CAJ | CAK | 119.0° | 120.1° |
NAE | CAF | CAJ | 118.4° | 120.4° |
NAE | CAF | CAG | 121.1° | 119.9° |
CAF | NAE | H12 | 106.2° | 111.0° |
CAF | CAJ | CAK | 117.5° | 119.6° |
CAJ | CAF | CAG | 120.2° | 119.7° |
CAJ | CAK | CAL | 122.3° | 120.2° |
CAJ | CAK | H22 | 118.8° | 119.9° |
CAF | CAG | NAA | 121.4° | 119.4° |
CAF | CAG | CAM | 121.3° | 120.1° |
CAC | CAB | OAH | 122.7° | 120.3° |
CAC | CAB | NAA | 118.6° | 119.5° |
CAB | CAC | H17 | 109.0° | 109.3° |
CAB | CAC | H18 | 109.0° | 109.4° |
OAH | CAB | NAA | 118.7° | 120.3° |
CAB | NAA | CAG | 123.6° | 118.5° |
CAB | NAA | H19 | 118.2° | 120.8° |
CAK | CAL | CAM | 119.3° | 120.3° |
CAK | CAL | H21 | 120.3° | 119.9° |
CAL | CAK | H22 | 118.8° | 119.9° |
NAA | CAG | CAM | 116.8° | 120.5° |
CAG | NAA | H19 | 118.2° | 120.7° |
CAG | CAM | CAL | 119.3° | 120.2° |
CAG | CAM | H20 | 120.3° | 119.9° |
CAL | CAM | H20 | 120.4° | 119.9° |
CAM | CAL | H21 | 120.4° | 119.8° |
H1 | CAY | H2 | 109.5° | 115.6° |
H3 | CAZ | H4 | 109.4° | 115.5° |
H7 | CAX | H8 | 109.5° | 109.5° |
H7 | CAX | H9 | 109.5° | 109.5° |
H8 | CAX | H9 | 109.5° | 109.4° |
H14 | CAI | H15 | 109.4° | 109.5° |
H14 | CAI | H16 | 109.5° | 109.4° |
H15 | CAI | H16 | 109.5° | 109.5° |
H17 | CAC | H18 | 109.4° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAX | NAT | NAU | CAQ | 171.8° | 179.9° |
CAX | NAT | NAU | CAV | 176.0° | 179.9° |
CAX | NAT | CAQ | CAP | 8.2° | 0.0° |
CAX | NAT | CAQ | CAR | 173.9° | 179.9° |
NAT | CAX | H7 | H8 | 120.0° | 120.0° |
NAT | CAX | H7 | H9 | 120.0° | 120.0° |
NAT | CAX | H8 | H9 | 120.0° | 119.9° |
CAZ | CAY | CAW | H1 | 109.5° | 107.4° |
CAZ | CAY | CAW | H2 | 109.5° | 107.5° |
CAY | CAZ | CAW | H3 | 109.5° | 107.4° |
CAY | CAZ | CAW | H4 | 109.5° | 107.5° |
CAY | CAZ | CAW | CAV | 106.1° | 107.5° |
CAZ | CAY | H1 | H2 | 144.6° | 145.6° |
CAY | CAZ | H3 | H4 | 144.7° | 145.6° |
CAZ | CAY | CAW | H5 | 106.3° | 107.5° |
CAY | CAW | CAV | NAU | 41.4° | 60.3° |
CAY | CAW | CAV | H5 | 143.2° | 145.7° |
CAY | CAW | CAV | CAR | 146.3° | 120.0° |
CAW | CAY | H1 | H2 | 144.6° | 145.8° |
NAT | NAU | CAV | CAW | 177.8° | 180.0° |
NAT | NAU | CAV | CAR | 4.3° | 0.3° |
NAU | NAT | CAQ | CAP | 179.4° | 180.0° |
NAU | NAT | CAQ | CAR | 2.7° | 0.1° |
NAU | NAT | CAX | H7 | 0.0° | 89.9° |
NAU | NAT | CAX | H8 | 120.0° | 150.0° |
NAU | NAT | CAX | H9 | 120.0° | 30.1° |
CAV | NAU | NAT | CAQ | 4.3° | 0.1° |
NAU | CAV | CAW | CAZ | 110.5° | 8.3° |
NAU | CAV | CAW | CAR | 172.3° | 179.7° |
NAU | CAV | CAR | CAQ | 2.6° | 0.3° |
NAU | CAV | CAR | CAS | 175.1° | 179.8° |
NAU | CAV | CAW | H5 | 101.8° | 154.0° |
NAT | CAQ | CAR | CAV | 0.1° | 0.2° |
NAT | CAQ | CAP | CAR | 177.6° | 179.9° |
NAT | CAQ | CAP | CAO | 177.6° | 179.9° |
NAT | CAQ | CAR | CAS | 178.2° | 179.8° |
CAQ | NAT | CAX | H7 | 170.3° | 90.1° |
CAQ | NAT | CAX | H8 | 50.3° | 29.9° |
CAQ | NAT | CAX | H9 | 69.7° | 149.8° |
NAT | CAQ | CAP | H10 | 2.4° | 0.1° |
CAZ | CAW | CAV | H5 | 147.6° | 145.7° |
CAZ | CAW | CAV | CAR | 77.2° | 171.4° |
CAW | CAZ | H3 | H4 | 144.7° | 145.8° |
CAW | CAV | CAR | CAQ | 175.5° | 180.0° |
CAW | CAV | CAR | CAS | 2.2° | 0.1° |
CAV | CAW | CAY | H1 | 1.1° | 0.1° |
CAV | CAW | CAY | H2 | 139.9° | 145.0° |
CAV | CAW | CAZ | H3 | 144.4° | 145.0° |
CAV | CAW | CAZ | H4 | 3.4° | 0.0° |
CAV | CAR | CAQ | CAP | 178.2° | 179.9° |
CAV | CAR | CAQ | CAS | 178.1° | 179.9° |
CAV | CAR | CAS | CAN | 179.0° | 179.9° |
CAR | CAV | CAW | H5 | 70.5° | 25.7° |
CAV | CAR | CAS | H6 | 0.9° | 0.1° |
CAQ | CAP | CAO | H10 | 180.0° | 179.9° |
CAP | CAQ | CAR | CAS | 3.7° | 0.1° |
CAQ | CAP | CAO | CAN | 3.9° | 0.2° |
CAQ | CAP | CAO | H11 | 176.1° | 180.0° |
CAR | CAQ | CAP | CAO | 0.0° | 0.0° |
CAQ | CAR | CAS | CAN | 3.5° | 0.1° |
CAQ | CAR | CAS | H6 | 176.5° | 180.0° |
CAR | CAQ | CAP | H10 | 180.0° | 179.9° |
CAP | CAO | CAN | H11 | 180.0° | 179.8° |
CAP | CAO | CAN | CAS | 3.9° | 0.3° |
CAP | CAO | CAN | CAJ | 173.8° | 179.9° |
CAR | CAS | CAN | CAO | 0.3° | 0.2° |
CAR | CAS | CAN | H6 | 180.0° | 180.0° |
CAR | CAS | CAN | CAJ | 177.5° | 180.0° |
CAI | CAD | NAE | CAC | 122.9° | 120.3° |
CAI | CAD | NAE | H13 | 118.3° | 119.5° |
CAI | CAD | CAC | H13 | 118.7° | 119.4° |
CAI | CAD | NAE | CAF | 157.9° | 76.1° |
CAI | CAD | CAC | CAB | 73.9° | 164.1° |
CAI | CAD | NAE | H12 | 80.3° | 158.8° |
CAD | CAI | H14 | H15 | 120.0° | 120.0° |
CAD | CAI | H14 | H16 | 120.0° | 120.0° |
CAD | CAI | H15 | H16 | 120.0° | 120.0° |
CAI | CAD | CAC | H17 | 46.4° | 43.8° |
CAI | CAD | CAC | H18 | 165.8° | 75.6° |
CAO | CAN | CAS | CAJ | 177.8° | 179.8° |
CAO | CAN | CAJ | CAF | 65.0° | 50.2° |
CAO | CAN | CAJ | CAK | 118.8° | 129.5° |
CAO | CAN | CAS | H6 | 179.7° | 179.8° |
CAN | CAO | CAP | H10 | 176.2° | 179.8° |
CAS | CAN | CAJ | CAF | 117.4° | 130.0° |
CAS | CAN | CAJ | CAK | 58.9° | 50.3° |
CAS | CAN | CAO | H11 | 176.1° | 179.9° |
NAE | CAD | CAC | H13 | 119.4° | 120.2° |
CAD | NAE | CAF | H12 | 121.8° | 125.1° |
CAD | NAE | CAF | CAJ | 124.7° | 103.1° |
CAD | NAE | CAF | CAG | 61.2° | 78.2° |
NAE | CAD | CAC | CAB | 48.0° | 43.8° |
NAE | CAD | CAI | H14 | 180.0° | 60.0° |
NAE | CAD | CAI | H15 | 60.0° | 180.0° |
NAE | CAD | CAI | H16 | 60.0° | 60.0° |
NAE | CAD | CAC | H17 | 168.3° | 76.5° |
NAE | CAD | CAC | H18 | 72.4° | 164.1° |
CAC | CAD | NAE | CAF | 35.0° | 44.2° |
CAD | CAC | CAB | H17 | 120.3° | 120.2° |
CAD | CAC | CAB | H18 | 120.3° | 120.3° |
CAD | CAC | CAB | OAH | 102.8° | 103.8° |
CAD | CAC | CAB | NAA | 78.2° | 76.1° |
CAC | CAD | NAE | H12 | 156.9° | 80.8° |
CAC | CAD | CAI | H14 | 57.1° | 179.0° |
CAC | CAD | CAI | H15 | 62.9° | 59.0° |
CAC | CAD | CAI | H16 | 177.1° | 61.0° |
CAD | CAC | H17 | H18 | 119.1° | 119.5° |
CAN | CAJ | CAF | NAE | 0.8° | 2.0° |
CAN | CAJ | CAF | CAK | 176.3° | 179.7° |
CAN | CAJ | CAF | CAG | 174.9° | 179.3° |
CAN | CAJ | CAK | CAL | 177.9° | 179.7° |
CAJ | CAN | CAS | H6 | 2.5° | 0.0° |
CAJ | CAN | CAO | H11 | 6.2° | 0.1° |
CAN | CAJ | CAK | H22 | 2.1° | 0.0° |
NAE | CAF | CAJ | CAG | 174.2° | 178.7° |
NAE | CAF | CAJ | CAK | 175.5° | 177.8° |
NAE | CAF | CAG | NAA | 3.8° | 2.8° |
NAE | CAF | CAG | CAM | 175.4° | 177.7° |
CAF | NAE | CAD | H13 | 83.8° | 164.5° |
CAF | CAJ | CAK | CAL | 1.5° | 0.5° |
CAJ | CAF | CAG | NAA | 170.2° | 178.5° |
CAJ | CAF | CAG | CAM | 1.4° | 1.0° |
CAJ | CAF | NAE | H12 | 2.9° | 131.8° |
CAF | CAJ | CAK | H22 | 178.5° | 179.7° |
CAK | CAJ | CAF | CAG | 1.4° | 0.9° |
CAJ | CAK | CAL | H22 | 180.0° | 179.7° |
CAJ | CAK | CAL | CAM | 4.3° | 0.2° |
CAJ | CAK | CAL | H21 | 175.6° | 180.0° |
CAF | CAG | NAA | CAB | 42.3° | 48.6° |
CAF | CAG | NAA | CAM | 171.9° | 179.5° |
CAF | CAG | CAM | CAL | 1.5° | 0.6° |
CAG | CAF | NAE | H12 | 177.0° | 46.9° |
CAF | CAG | NAA | H19 | 137.7° | 131.4° |
CAF | CAG | CAM | H20 | 178.5° | 179.4° |
CAC | CAB | OAH | NAA | 179.0° | 179.9° |
CAC | CAB | NAA | CAG | 12.3° | 3.3° |
CAB | CAC | CAD | H13 | 167.4° | 76.5° |
CAB | CAC | H17 | H18 | 119.1° | 119.6° |
CAC | CAB | NAA | H19 | 167.7° | 176.6° |
OAH | CAB | NAA | CAG | 168.7° | 176.6° |
OAH | CAB | CAC | H17 | 17.5° | 135.9° |
OAH | CAB | CAC | H18 | 136.9° | 16.5° |
OAH | CAB | NAA | H19 | 11.3° | 3.5° |
CAB | NAA | CAG | H19 | 180.0° | 180.0° |
CAB | NAA | CAG | CAM | 145.9° | 130.9° |
NAA | CAB | CAC | H17 | 161.5° | 44.2° |
NAA | CAB | CAC | H18 | 42.1° | 163.6° |
CAK | CAL | CAM | CAG | 4.3° | 0.2° |
CAK | CAL | CAM | H21 | 180.0° | 179.8° |
CAK | CAL | CAM | H20 | 175.7° | 179.8° |
NAA | CAG | CAM | CAL | 173.4° | 178.8° |
NAA | CAG | CAM | H20 | 6.6° | 1.2° |
CAG | CAM | CAL | H20 | 180.0° | 180.0° |
CAM | CAG | NAA | H19 | 34.2° | 49.1° |
CAG | CAM | CAL | H21 | 175.7° | 180.0° |
CAM | CAL | CAK | H22 | 175.7° | 179.9° |
H1 | CAY | CAZ | H3 | 140.9° | 145.0° |
H1 | CAY | CAZ | H4 | 0.0° | 0.1° |
H1 | CAY | CAW | H5 | 144.2° | 145.1° |
H2 | CAY | CAZ | H3 | 0.0° | 0.1° |
H2 | CAY | CAZ | H4 | 141.0° | 144.9° |
H2 | CAY | CAW | H5 | 3.3° | 0.0° |
H3 | CAZ | CAW | H5 | 3.1° | 0.0° |
H4 | CAZ | CAW | H5 | 144.2° | 145.0° |
H7 | CAX | H8 | H9 | 120.0° | 120.0° |
H10 | CAP | CAO | H11 | 3.8° | 0.1° |
H12 | NAE | CAD | H13 | 38.0° | 39.4° |
H13 | CAD | CAI | H14 | 61.4° | 59.5° |
H13 | CAD | CAI | H15 | 178.6° | 60.5° |
H13 | CAD | CAI | H16 | 58.7° | 179.5° |
H13 | CAD | CAC | H17 | 72.3° | 163.3° |
H13 | CAD | CAC | H18 | 47.1° | 43.8° |
H14 | CAI | H15 | H16 | 120.0° | 120.0° |
H20 | CAM | CAL | H21 | 4.3° | 0.0° |
H21 | CAL | CAK | H22 | 4.4° | 0.3° |