8NR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAN | CAM | sing | 1.53Å | 1.59Å | |
CAN | CAI | sing | 1.51Å | 1.37Å | |
CAJ | CAI | doub | 1.37Å | 1.38Å | Aromatic |
CAJ | CAF | sing | 1.41Å | 1.39Å | Aromatic |
CAA | CAF | doub | 1.40Å | 1.38Å | Aromatic |
CAA | CAB | sing | 1.36Å | 1.39Å | Aromatic |
CAM | CAL | sing | 1.53Å | 1.54Å | |
CAI | CAH | sing | 1.39Å | 1.39Å | Aromatic |
CAF | CAE | sing | 1.42Å | 1.39Å | Aromatic |
CAB | CAC | doub | 1.40Å | 1.39Å | Aromatic |
CAL | CAK | sing | 1.53Å | 1.55Å | |
CAH | CAK | sing | 1.51Å | 1.36Å | |
CAH | NAG | doub | 1.32Å | 1.33Å | Aromatic |
CAE | NAG | sing | 1.33Å | 1.33Å | Aromatic |
CAE | CAD | doub | 1.40Å | 1.39Å | Aromatic |
CAT | CAS | sing | 1.53Å | 1.51Å | |
CAT | NAU | sing | 1.47Å | 1.48Å | |
CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
CAC | CAP | sing | 1.48Å | 1.39Å | |
OAY | CAX | doub | 1.22Å | 1.23Å | |
CAS | NAR | sing | 1.47Å | 1.48Å | |
CBB | CBA | sing | 1.53Å | 1.54Å | |
NAU | CAX | sing | 1.35Å | 1.34Å | |
NAU | CAV | sing | 1.47Å | 1.48Å | |
CAX | OAZ | sing | 1.35Å | 1.36Å | |
NAR | CAP | sing | 1.35Å | 1.34Å | |
NAR | CAW | sing | 1.47Å | 1.48Å | |
CAP | OAQ | doub | 1.22Å | 1.23Å | |
CAV | CAW | sing | 1.53Å | 1.53Å | |
CBA | OAZ | sing | 1.45Å | 1.43Å | |
CAA | H1 | sing | 1.08Å | 1.08Å | |
CAB | H2 | sing | 1.08Å | 1.08Å | |
CAD | H3 | sing | 1.08Å | 1.08Å | |
CAJ | H4 | sing | 1.08Å | 1.08Å | |
CAK | H5 | sing | 1.09Å | 1.10Å | |
CAK | H6 | sing | 1.09Å | 1.10Å | |
CAL | H7 | sing | 1.09Å | 1.10Å | |
CAL | H8 | sing | 1.09Å | 1.10Å | |
CAM | H9 | sing | 1.09Å | 1.10Å | |
CAM | H10 | sing | 1.09Å | 1.10Å | |
CAN | H11 | sing | 1.09Å | 1.10Å | |
CAN | H12 | sing | 1.09Å | 1.10Å | |
CAS | H13 | sing | 1.09Å | 1.10Å | |
CAS | H14 | sing | 1.09Å | 1.10Å | |
CAT | H15 | sing | 1.09Å | 1.10Å | |
CAT | H16 | sing | 1.09Å | 1.10Å | |
CAV | H17 | sing | 1.09Å | 1.10Å | |
CAV | H18 | sing | 1.09Å | 1.10Å | |
CAW | H19 | sing | 1.09Å | 1.10Å | |
CAW | H20 | sing | 1.09Å | 1.10Å | |
CBA | H21 | sing | 1.09Å | 1.10Å | |
CBA | H22 | sing | 1.09Å | 1.10Å | |
CBB | H23 | sing | 1.09Å | 1.10Å | |
CBB | H24 | sing | 1.09Å | 1.10Å | |
CBB | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAM | CAN | CAI | 121.1° | 110.6° |
CAN | CAM | CAL | 100.6° | 108.4° |
CAN | CAM | H9 | 111.7° | 109.7° |
CAN | CAM | H10 | 111.7° | 109.7° |
CAM | CAN | H11 | 106.5° | 109.2° |
CAM | CAN | H12 | 106.5° | 109.3° |
CAN | CAI | CAJ | 122.7° | 117.5° |
CAN | CAI | CAH | 116.8° | 122.7° |
CAI | CAN | H11 | 106.5° | 109.3° |
CAI | CAN | H12 | 106.5° | 109.2° |
CAI | CAJ | CAF | 116.0° | 118.8° |
CAJ | CAI | CAH | 119.8° | 119.9° |
CAI | CAJ | H4 | 122.0° | 120.6° |
CAJ | CAF | CAA | 120.3° | 121.4° |
CAJ | CAF | CAE | 122.0° | 118.6° |
CAF | CAJ | H4 | 122.0° | 120.6° |
CAF | CAA | CAB | 119.9° | 120.0° |
CAA | CAF | CAE | 117.7° | 120.0° |
CAF | CAA | H1 | 120.1° | 120.0° |
CAA | CAB | CAC | 123.5° | 120.7° |
CAB | CAA | H1 | 120.1° | 120.0° |
CAA | CAB | H2 | 118.3° | 119.6° |
CAM | CAL | CAK | 100.0° | 108.5° |
CAM | CAL | H7 | 111.8° | 109.7° |
CAM | CAL | H8 | 111.8° | 109.8° |
CAL | CAM | H9 | 111.7° | 109.7° |
CAL | CAM | H10 | 111.6° | 109.7° |
CAI | CAH | CAK | 116.2° | 122.1° |
CAI | CAH | NAG | 122.1° | 120.9° |
CAF | CAE | NAG | 120.1° | 119.6° |
CAF | CAE | CAD | 120.3° | 119.2° |
CAB | CAC | CAD | 112.9° | 120.6° |
CAB | CAC | CAP | 131.6° | 119.7° |
CAC | CAB | H2 | 118.3° | 119.7° |
CAL | CAK | CAH | 123.6° | 110.5° |
CAL | CAK | H5 | 105.8° | 109.2° |
CAL | CAK | H6 | 105.8° | 109.2° |
CAK | CAL | H7 | 111.8° | 109.6° |
CAK | CAL | H8 | 111.8° | 109.6° |
CAK | CAH | NAG | 120.3° | 117.0° |
CAH | CAK | H5 | 105.8° | 109.3° |
CAH | CAK | H6 | 105.9° | 109.3° |
CAH | NAG | CAE | 119.5° | 122.2° |
NAG | CAE | CAD | 119.6° | 121.2° |
CAE | CAD | CAC | 123.1° | 119.5° |
CAE | CAD | H3 | 118.4° | 120.2° |
CAS | CAT | NAU | 107.6° | 108.6° |
CAT | CAS | NAR | 112.6° | 108.6° |
CAT | CAS | H13 | 108.7° | 109.6° |
CAT | CAS | H14 | 108.7° | 109.8° |
CAS | CAT | H15 | 109.9° | 109.6° |
CAS | CAT | H16 | 109.9° | 109.6° |
CAT | NAU | CAX | 122.7° | 120.6° |
CAT | NAU | CAV | 111.4° | 118.8° |
NAU | CAT | H15 | 109.9° | 109.6° |
NAU | CAT | H16 | 109.9° | 109.7° |
CAD | CAC | CAP | 109.3° | 119.7° |
CAC | CAD | H3 | 118.4° | 120.3° |
CAC | CAP | NAR | 119.2° | 120.0° |
CAC | CAP | OAQ | 115.6° | 120.0° |
OAY | CAX | NAU | 118.9° | 120.0° |
OAY | CAX | OAZ | 119.4° | 120.0° |
CAS | NAR | CAP | 121.1° | 120.6° |
CAS | NAR | CAW | 107.1° | 118.7° |
NAR | CAS | H13 | 108.7° | 109.6° |
NAR | CAS | H14 | 108.7° | 109.6° |
CBB | CBA | OAZ | 108.4° | 109.5° |
CBB | CBA | H21 | 109.8° | 109.4° |
CBB | CBA | H22 | 109.7° | 109.5° |
CBA | CBB | H23 | 109.5° | 109.4° |
CBA | CBB | H24 | 109.5° | 109.5° |
CBA | CBB | H25 | 109.5° | 109.4° |
CAX | NAU | CAV | 122.9° | 120.6° |
NAU | CAX | OAZ | 119.3° | 120.0° |
NAU | CAV | CAW | 109.7° | 108.6° |
NAU | CAV | H17 | 109.4° | 109.6° |
NAU | CAV | H18 | 109.4° | 109.7° |
CAX | OAZ | CBA | 111.6° | 117.0° |
CAP | NAR | CAW | 122.8° | 120.6° |
NAR | CAP | OAQ | 117.2° | 120.0° |
NAR | CAW | CAV | 109.7° | 108.7° |
NAR | CAW | H19 | 109.4° | 109.7° |
NAR | CAW | H20 | 109.4° | 109.7° |
CAW | CAV | H17 | 109.4° | 109.7° |
CAW | CAV | H18 | 109.5° | 109.6° |
CAV | CAW | H19 | 109.4° | 109.6° |
CAV | CAW | H20 | 109.4° | 109.6° |
OAZ | CBA | H21 | 109.7° | 109.5° |
OAZ | CBA | H22 | 109.7° | 109.5° |
H5 | CAK | H6 | 109.4° | 109.3° |
H7 | CAL | H8 | 109.5° | 109.7° |
H9 | CAM | H10 | 109.5° | 109.6° |
H11 | CAN | H12 | 109.5° | 109.2° |
H13 | CAS | H14 | 109.5° | 109.6° |
H15 | CAT | H16 | 109.5° | 109.8° |
H17 | CAV | H18 | 109.5° | 109.6° |
H19 | CAW | H20 | 109.4° | 109.6° |
H21 | CBA | H22 | 109.5° | 109.5° |
H23 | CBB | H24 | 109.4° | 109.5° |
H23 | CBB | H25 | 109.5° | 109.5° |
H24 | CBB | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAM | CAN | CAI | H11 | 121.6° | 120.3° |
CAM | CAN | CAI | H12 | 121.6° | 120.3° |
CAM | CAN | CAI | CAJ | 158.3° | 162.7° |
CAN | CAM | CAL | H9 | 118.6° | 119.8° |
CAN | CAM | CAL | H10 | 118.5° | 119.8° |
CAM | CAN | CAI | CAH | 31.2° | 17.7° |
CAN | CAM | CAL | CAK | 61.3° | 70.3° |
CAN | CAM | CAL | H7 | 179.7° | 170.0° |
CAN | CAM | CAL | H8 | 57.1° | 49.4° |
CAN | CAM | H9 | H10 | 124.2° | 120.6° |
CAM | CAN | H11 | H12 | 114.7° | 119.5° |
CAN | CAI | CAJ | CAH | 170.3° | 179.7° |
CAN | CAI | CAJ | CAF | 176.4° | 179.4° |
CAI | CAN | CAM | CAL | 59.3° | 51.1° |
CAN | CAI | CAH | CAK | 13.2° | 0.8° |
CAN | CAI | CAH | NAG | 179.6° | 179.3° |
CAN | CAI | CAJ | H4 | 3.6° | 0.6° |
CAI | CAN | CAM | H9 | 59.3° | 68.6° |
CAI | CAN | CAM | H10 | 177.8° | 170.9° |
CAI | CAN | H11 | H12 | 114.8° | 119.4° |
CAI | CAJ | CAF | H4 | 180.0° | 180.0° |
CAI | CAJ | CAF | CAA | 178.3° | 179.9° |
CAI | CAJ | CAF | CAE | 0.9° | 0.0° |
CAJ | CAI | CAH | CAK | 175.9° | 179.6° |
CAJ | CAI | CAH | NAG | 9.6° | 0.3° |
CAJ | CAI | CAN | H11 | 80.1° | 77.0° |
CAJ | CAI | CAN | H12 | 36.7° | 42.4° |
CAJ | CAF | CAA | CAE | 179.2° | 179.9° |
CAJ | CAF | CAA | CAB | 177.3° | 179.9° |
CAF | CAJ | CAI | CAH | 6.1° | 0.2° |
CAJ | CAF | CAE | NAG | 1.5° | 0.2° |
CAJ | CAF | CAE | CAD | 179.1° | 179.9° |
CAJ | CAF | CAA | H1 | 2.7° | 0.2° |
CAF | CAA | CAB | H1 | 180.0° | 179.7° |
CAF | CAA | CAB | CAC | 14.2° | 0.1° |
CAA | CAF | CAE | NAG | 179.3° | 179.9° |
CAA | CAF | CAE | CAD | 0.1° | 0.0° |
CAF | CAA | CAB | H2 | 165.8° | 180.0° |
CAA | CAF | CAJ | H4 | 1.7° | 0.1° |
CAB | CAA | CAF | CAE | 3.4° | 0.0° |
CAA | CAB | CAC | H2 | 180.0° | 180.0° |
CAA | CAB | CAC | CAD | 19.5° | 0.0° |
CAA | CAB | CAC | CAP | 168.1° | 180.0° |
CAM | CAL | CAK | H7 | 118.5° | 119.7° |
CAM | CAL | CAK | H8 | 118.5° | 119.9° |
CAM | CAL | CAK | CAH | 59.1° | 51.6° |
CAM | CAL | CAK | H5 | 62.9° | 68.7° |
CAM | CAL | CAK | H6 | 179.0° | 171.9° |
CAM | CAL | H7 | H8 | 124.4° | 120.7° |
CAL | CAM | H9 | H10 | 124.1° | 120.5° |
CAL | CAM | CAN | H11 | 62.3° | 69.2° |
CAL | CAM | CAN | H12 | 179.1° | 171.4° |
CAI | CAH | CAK | CAL | 30.8° | 18.1° |
CAI | CAH | CAK | NAG | 166.6° | 179.9° |
CAI | CAH | NAG | CAE | 7.1° | 0.2° |
CAH | CAI | CAJ | H4 | 173.9° | 179.8° |
CAI | CAH | CAK | H5 | 91.1° | 102.2° |
CAI | CAH | CAK | H6 | 152.7° | 138.3° |
CAH | CAI | CAN | H11 | 90.4° | 102.6° |
CAH | CAI | CAN | H12 | 152.8° | 138.0° |
CAF | CAE | NAG | CAH | 1.6° | 0.1° |
CAF | CAE | NAG | CAD | 179.4° | 179.9° |
CAF | CAE | CAD | CAC | 6.7° | 0.0° |
CAE | CAF | CAA | H1 | 176.6° | 179.7° |
CAF | CAE | CAD | H3 | 173.3° | 179.9° |
CAE | CAF | CAJ | H4 | 179.1° | 180.0° |
CAB | CAC | CAD | CAE | 15.6° | 0.0° |
CAB | CAC | CAD | CAP | 155.7° | 180.0° |
CAB | CAC | CAP | NAR | 23.7° | 128.4° |
CAB | CAC | CAP | OAQ | 124.3° | 51.6° |
CAC | CAB | CAA | H1 | 165.8° | 179.7° |
CAB | CAC | CAD | H3 | 164.4° | 179.9° |
CAL | CAK | CAH | H5 | 121.9° | 120.2° |
CAL | CAK | CAH | H6 | 121.9° | 120.2° |
CAL | CAK | CAH | NAG | 162.6° | 162.0° |
CAL | CAK | H5 | H6 | 113.6° | 119.5° |
CAK | CAL | H7 | H8 | 124.4° | 120.4° |
CAK | CAL | CAM | H9 | 57.3° | 49.4° |
CAK | CAL | CAM | H10 | 179.8° | 169.9° |
CAK | CAH | NAG | CAE | 172.9° | 179.7° |
CAH | CAK | H5 | H6 | 113.7° | 119.5° |
CAH | CAK | CAL | H7 | 177.5° | 171.3° |
CAH | CAK | CAL | H8 | 59.4° | 68.3° |
CAH | NAG | CAE | CAD | 177.8° | 180.0° |
NAG | CAH | CAK | H5 | 75.5° | 77.7° |
NAG | CAH | CAK | H6 | 40.6° | 41.8° |
NAG | CAE | CAD | CAC | 173.9° | 179.9° |
NAG | CAE | CAD | H3 | 6.1° | 0.0° |
CAE | CAD | CAC | H3 | 180.0° | 179.9° |
CAE | CAD | CAC | CAP | 171.3° | 180.0° |
CAS | CAT | NAU | H15 | 119.7° | 119.7° |
CAS | CAT | NAU | H16 | 119.7° | 119.7° |
CAT | CAS | NAR | H13 | 120.4° | 119.7° |
CAT | CAS | NAR | H14 | 120.5° | 120.0° |
CAS | CAT | NAU | CAX | 142.1° | 124.8° |
CAS | CAT | NAU | CAV | 57.2° | 55.3° |
CAT | CAS | NAR | CAP | 150.5° | 124.8° |
CAT | CAS | NAR | CAW | 61.7° | 55.3° |
CAT | CAS | H13 | H14 | 118.6° | 120.5° |
CAS | CAT | H15 | H16 | 120.9° | 120.4° |
CAT | NAU | CAX | OAY | 18.0° | 0.0° |
NAU | CAT | CAS | NAR | 59.9° | 49.5° |
CAT | NAU | CAX | CAV | 158.4° | 180.0° |
CAT | NAU | CAX | OAZ | 179.6° | 180.0° |
CAT | NAU | CAV | CAW | 58.5° | 55.3° |
NAU | CAT | CAS | H13 | 179.7° | 169.2° |
NAU | CAT | CAS | H14 | 60.6° | 70.4° |
NAU | CAT | H15 | H16 | 120.8° | 120.5° |
CAT | NAU | CAV | H17 | 178.5° | 64.5° |
CAT | NAU | CAV | H18 | 61.6° | 175.1° |
CAD | CAC | CAP | NAR | 125.8° | 51.7° |
CAD | CAC | CAP | OAQ | 86.2° | 128.4° |
CAD | CAC | CAB | H2 | 160.5° | 180.0° |
CAC | CAP | NAR | CAS | 36.7° | 176.2° |
CAC | CAP | NAR | OAQ | 147.5° | 180.0° |
CAC | CAP | NAR | CAW | 179.4° | 3.8° |
CAP | CAC | CAB | H2 | 11.9° | 0.0° |
CAP | CAC | CAD | H3 | 8.7° | 0.0° |
OAY | CAX | NAU | OAZ | 162.5° | 180.0° |
OAY | CAX | NAU | CAV | 176.4° | 180.0° |
OAY | CAX | OAZ | CBA | 22.8° | 0.0° |
CAS | NAR | CAP | CAW | 142.7° | 180.0° |
CAS | NAR | CAP | OAQ | 175.7° | 3.8° |
CAS | NAR | CAW | CAV | 60.0° | 55.3° |
NAR | CAS | H13 | H14 | 118.6° | 120.4° |
NAR | CAS | CAT | H15 | 179.5° | 169.2° |
NAR | CAS | CAT | H16 | 59.8° | 70.3° |
CAS | NAR | CAW | H19 | 180.0° | 64.5° |
CAS | NAR | CAW | H20 | 60.1° | 175.1° |
CBB | CBA | OAZ | CAX | 71.2° | 180.0° |
CBB | CBA | OAZ | H21 | 119.9° | 119.9° |
CBB | CBA | OAZ | H22 | 119.8° | 120.1° |
CBB | CBA | H21 | H22 | 120.5° | 120.0° |
CBA | CBB | H23 | H24 | 120.0° | 120.0° |
CBA | CBB | H23 | H25 | 120.0° | 119.9° |
CBA | CBB | H24 | H25 | 120.0° | 119.9° |
CAX | NAU | CAV | CAW | 140.9° | 124.7° |
NAU | CAX | OAZ | CBA | 174.7° | 180.0° |
CAX | NAU | CAT | H15 | 22.4° | 5.1° |
CAX | NAU | CAT | H16 | 98.2° | 115.5° |
CAX | NAU | CAV | H17 | 20.9° | 115.4° |
CAX | NAU | CAV | H18 | 99.0° | 5.0° |
CAV | NAU | CAX | OAZ | 21.1° | 0.0° |
NAU | CAV | CAW | NAR | 59.8° | 49.5° |
NAU | CAV | CAW | H17 | 120.0° | 119.8° |
NAU | CAV | CAW | H18 | 120.0° | 119.8° |
CAV | NAU | CAT | H15 | 176.9° | 175.0° |
CAV | NAU | CAT | H16 | 62.5° | 64.4° |
NAU | CAV | H17 | H18 | 119.9° | 120.5° |
NAU | CAV | CAW | H19 | 179.9° | 70.3° |
NAU | CAV | CAW | H20 | 60.3° | 169.4° |
CAX | OAZ | CBA | H21 | 48.7° | 60.1° |
CAX | OAZ | CBA | H22 | 169.0° | 60.0° |
CAP | NAR | CAW | CAV | 152.9° | 124.7° |
CAP | NAR | CAS | H13 | 30.0° | 5.1° |
CAP | NAR | CAS | H14 | 89.0° | 115.3° |
CAP | NAR | CAW | H19 | 32.8° | 115.5° |
CAP | NAR | CAW | H20 | 87.0° | 5.0° |
CAW | NAR | CAP | OAQ | 33.0° | 176.2° |
NAR | CAW | CAV | H19 | 120.1° | 119.8° |
NAR | CAW | CAV | H20 | 120.1° | 119.9° |
CAW | NAR | CAS | H13 | 177.8° | 175.0° |
CAW | NAR | CAS | H14 | 58.8° | 64.7° |
NAR | CAW | CAV | H17 | 179.8° | 70.3° |
NAR | CAW | CAV | H18 | 60.3° | 169.4° |
NAR | CAW | H19 | H20 | 119.9° | 120.5° |
CAW | CAV | H17 | H18 | 119.9° | 120.4° |
CAV | CAW | H19 | H20 | 119.9° | 120.3° |
OAZ | CBA | H21 | H22 | 120.5° | 120.0° |
OAZ | CBA | CBB | H23 | 180.0° | 180.0° |
OAZ | CBA | CBB | H24 | 60.0° | 60.0° |
OAZ | CBA | CBB | H25 | 60.0° | 60.0° |
H1 | CAA | CAB | H2 | 14.2° | 0.3° |
H5 | CAK | CAL | H7 | 55.6° | 51.1° |
H5 | CAK | CAL | H8 | 178.6° | 171.5° |
H6 | CAK | CAL | H7 | 60.5° | 68.4° |
H6 | CAK | CAL | H8 | 62.5° | 52.0° |
H7 | CAL | CAM | H9 | 61.2° | 70.2° |
H7 | CAL | CAM | H10 | 61.7° | 50.2° |
H8 | CAL | CAM | H9 | 175.7° | 169.2° |
H8 | CAL | CAM | H10 | 61.4° | 70.4° |
H9 | CAM | CAN | H11 | 179.1° | 171.1° |
H9 | CAM | CAN | H12 | 62.3° | 51.7° |
H10 | CAM | CAN | H11 | 56.2° | 50.6° |
H10 | CAM | CAN | H12 | 60.6° | 68.8° |
H13 | CAS | CAT | H15 | 60.0° | 71.1° |
H13 | CAS | CAT | H16 | 60.6° | 49.4° |
H14 | CAS | CAT | H15 | 59.0° | 49.3° |
H14 | CAS | CAT | H16 | 179.7° | 169.9° |
H17 | CAV | CAW | H19 | 60.1° | 169.9° |
H17 | CAV | CAW | H20 | 59.7° | 49.6° |
H18 | CAV | CAW | H19 | 59.8° | 49.5° |
H18 | CAV | CAW | H20 | 179.7° | 70.8° |
H21 | CBA | CBB | H23 | 60.2° | 60.0° |
H21 | CBA | CBB | H24 | 59.8° | 60.0° |
H21 | CBA | CBB | H25 | 179.8° | 180.0° |
H22 | CBA | CBB | H23 | 60.2° | 59.9° |
H22 | CBA | CBB | H24 | 179.8° | 179.9° |
H22 | CBA | CBB | H25 | 59.8° | 60.0° |
H23 | CBB | H24 | H25 | 120.0° | 120.1° |