4V1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAH | CAI | sing | 1.75Å | 1.61Å | Aromatic |
| SAH | C6 | sing | 1.76Å | 1.65Å | Aromatic |
| CAJ | CAI | sing | 1.52Å | 1.38Å | |
| CAJ | NAK | sing | 1.47Å | 1.48Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | doub | 1.31Å | 1.34Å | |
| CAI | CAO | doub | 1.34Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| CAL | NAK | sing | 1.47Å | 1.47Å | |
| NAK | CAM | sing | 1.47Å | 1.48Å | |
| CAA | CAB | sing | 1.51Å | 1.41Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | CAD | sing | 1.48Å | 1.38Å | |
| C2 | N3 | sing | 1.37Å | 1.39Å | |
| CAB | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | CAT | doub | 1.40Å | 1.39Å | Aromatic |
| CAO | C5 | sing | 1.45Å | 1.37Å | Aromatic |
| CAO | CAN | sing | 1.52Å | 1.40Å | |
| C5 | C4 | sing | 1.43Å | 1.37Å | |
| CAW | OAX | sing | 1.36Å | 1.33Å | |
| CAW | CAU | doub | 1.39Å | 1.37Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.37Å | Aromatic |
| CAU | CAV | sing | 1.51Å | 1.37Å | |
| CAM | CAN | sing | 1.53Å | 1.53Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | |
| C4 | O4 | doub | 1.22Å | 1.24Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| OAX | H6 | sing | 0.97Å | 0.95Å | |
| CAV | H7 | sing | 1.09Å | 1.10Å | |
| CAV | H8 | sing | 1.09Å | 1.10Å | |
| CAV | H9 | sing | 1.09Å | 1.10Å | |
| CAT | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAN | H19 | sing | 1.09Å | 1.10Å | |
| CAN | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | SAH | C6 | 97.4° | 92.4° |
| SAH | CAI | CAJ | 128.6° | 125.0° |
| SAH | CAI | CAO | 108.2° | 111.3° |
| SAH | C6 | N1 | 129.0° | 130.7° |
| SAH | C6 | C5 | 107.6° | 109.6° |
| CAI | CAJ | NAK | 109.2° | 108.6° |
| CAJ | CAI | CAO | 123.2° | 123.7° |
| CAI | CAJ | H11 | 109.5° | 109.6° |
| CAI | CAJ | H12 | 109.5° | 109.6° |
| CAJ | NAK | CAL | 122.9° | 111.0° |
| CAJ | NAK | CAM | 99.2° | 110.9° |
| NAK | CAJ | H11 | 109.6° | 109.6° |
| NAK | CAJ | H12 | 109.5° | 109.6° |
| C6 | N1 | C2 | 118.2° | 121.6° |
| N1 | C6 | C5 | 123.4° | 119.7° |
| N1 | C2 | CAD | 129.3° | 119.2° |
| N1 | C2 | N3 | 120.0° | 121.6° |
| CAI | CAO | C5 | 114.9° | 114.0° |
| CAI | CAO | CAN | 118.4° | 122.5° |
| C6 | C5 | CAO | 111.9° | 112.7° |
| C6 | C5 | C4 | 118.0° | 118.1° |
| CAL | NAK | CAM | 100.6° | 111.0° |
| NAK | CAL | H14 | 109.5° | 109.5° |
| NAK | CAL | H15 | 109.5° | 109.4° |
| NAK | CAL | H16 | 109.5° | 109.5° |
| NAK | CAM | CAN | 113.1° | 109.3° |
| NAK | CAM | H17 | 108.6° | 109.5° |
| NAK | CAM | H18 | 108.6° | 109.5° |
| CAA | CAB | CAC | 120.1° | 119.9° |
| CAA | CAB | CAW | 123.0° | 120.0° |
| CAB | CAA | H2 | 109.5° | 109.5° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAB | CAA | H4 | 109.5° | 109.5° |
| CAB | CAC | CAD | 119.3° | 119.9° |
| CAC | CAB | CAW | 116.9° | 120.1° |
| CAB | CAC | H5 | 120.4° | 120.1° |
| CAC | CAD | C2 | 122.0° | 120.1° |
| CAC | CAD | CAT | 121.3° | 119.8° |
| CAD | CAC | H5 | 120.4° | 120.0° |
| CAD | C2 | N3 | 110.5° | 119.2° |
| C2 | CAD | CAT | 116.2° | 120.1° |
| C2 | N3 | C4 | 121.1° | 120.2° |
| C2 | N3 | H1 | 119.4° | 119.9° |
| CAB | CAW | OAX | 120.1° | 119.9° |
| CAB | CAW | CAU | 124.3° | 120.2° |
| CAD | CAT | CAU | 119.5° | 119.9° |
| CAD | CAT | H10 | 120.2° | 120.0° |
| C5 | CAO | CAN | 126.7° | 123.6° |
| CAO | C5 | C4 | 130.0° | 129.2° |
| CAO | CAN | CAM | 114.1° | 108.2° |
| CAO | CAN | H19 | 108.3° | 109.7° |
| CAO | CAN | H20 | 108.3° | 109.7° |
| C5 | C4 | N3 | 119.2° | 118.8° |
| C5 | C4 | O4 | 128.2° | 120.6° |
| OAX | CAW | CAU | 115.6° | 119.9° |
| CAW | OAX | H6 | 109.5° | 114.1° |
| CAW | CAU | CAT | 118.6° | 120.1° |
| CAW | CAU | CAV | 121.5° | 119.9° |
| CAT | CAU | CAV | 119.8° | 119.9° |
| CAU | CAT | H10 | 120.3° | 120.1° |
| CAU | CAV | H7 | 109.5° | 109.5° |
| CAU | CAV | H8 | 109.5° | 109.5° |
| CAU | CAV | H9 | 109.4° | 109.5° |
| CAN | CAM | H17 | 108.6° | 109.5° |
| CAN | CAM | H18 | 108.6° | 109.5° |
| CAM | CAN | H19 | 108.3° | 109.7° |
| CAM | CAN | H20 | 108.3° | 109.7° |
| N3 | C4 | O4 | 112.6° | 120.6° |
| C4 | N3 | H1 | 119.5° | 119.8° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H4 | 109.5° | 109.4° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H7 | CAV | H8 | 109.4° | 109.5° |
| H7 | CAV | H9 | 109.5° | 109.5° |
| H8 | CAV | H9 | 109.5° | 109.5° |
| H11 | CAJ | H12 | 109.5° | 109.7° |
| H14 | CAL | H15 | 109.5° | 109.5° |
| H14 | CAL | H16 | 109.5° | 109.4° |
| H15 | CAL | H16 | 109.4° | 109.5° |
| H17 | CAM | H18 | 109.4° | 109.5° |
| H19 | CAN | H20 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAH | CAI | CAJ | CAO | 179.7° | 180.0° |
| SAH | CAI | CAJ | NAK | 139.2° | 163.5° |
| CAI | SAH | C6 | N1 | 180.0° | 179.9° |
| CAI | SAH | C6 | C5 | 0.5° | 0.0° |
| SAH | CAI | CAO | C5 | 0.5° | 0.0° |
| SAH | CAI | CAO | CAN | 179.3° | 180.0° |
| SAH | CAI | CAJ | H11 | 19.2° | 76.7° |
| SAH | CAI | CAJ | H12 | 100.8° | 43.8° |
| C6 | SAH | CAI | CAJ | 179.2° | 180.0° |
| SAH | C6 | N1 | C5 | 179.5° | 179.9° |
| SAH | C6 | N1 | C2 | 179.8° | 180.0° |
| C6 | SAH | CAI | CAO | 0.6° | 0.0° |
| SAH | C6 | C5 | CAO | 0.3° | 0.1° |
| SAH | C6 | C5 | C4 | 179.3° | 179.9° |
| CAI | CAJ | NAK | H11 | 120.0° | 119.8° |
| CAI | CAJ | NAK | H12 | 119.9° | 119.7° |
| CAI | CAJ | NAK | CAL | 40.4° | 175.3° |
| CAI | CAJ | NAK | CAM | 68.7° | 51.4° |
| CAJ | CAI | CAO | C5 | 179.2° | 180.0° |
| CAJ | CAI | CAO | CAN | 0.9° | 0.0° |
| CAI | CAJ | H11 | H12 | 120.1° | 120.4° |
| NAK | CAJ | CAI | CAO | 40.5° | 16.5° |
| CAJ | NAK | CAL | CAM | 108.4° | 123.8° |
| CAJ | NAK | CAM | CAN | 64.0° | 71.8° |
| NAK | CAJ | H11 | H12 | 120.1° | 120.5° |
| CAJ | NAK | CAL | H14 | 180.0° | 56.1° |
| CAJ | NAK | CAL | H15 | 60.0° | 176.1° |
| CAJ | NAK | CAL | H16 | 60.0° | 63.9° |
| CAJ | NAK | CAM | H17 | 175.4° | 48.2° |
| CAJ | NAK | CAM | H18 | 56.6° | 168.3° |
| C6 | N1 | C2 | CAD | 177.7° | 180.0° |
| C6 | N1 | C2 | N3 | 1.2° | 0.0° |
| N1 | C6 | C5 | CAO | 179.8° | 179.9° |
| N1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| N1 | C2 | CAD | CAC | 55.0° | 0.0° |
| N1 | C2 | CAD | N3 | 176.8° | 180.0° |
| N1 | C2 | CAD | CAT | 132.8° | 180.0° |
| N1 | C2 | N3 | C4 | 1.6° | 0.0° |
| N1 | C2 | N3 | H1 | 178.4° | 180.0° |
| CAI | CAO | C5 | C6 | 0.2° | 0.1° |
| CAI | CAO | C5 | CAN | 179.8° | 180.0° |
| CAI | CAO | C5 | C4 | 179.7° | 179.9° |
| CAI | CAO | CAN | CAM | 7.0° | 16.5° |
| CAO | CAI | CAJ | H11 | 160.5° | 103.3° |
| CAO | CAI | CAJ | H12 | 79.4° | 136.2° |
| CAI | CAO | CAN | H19 | 113.7° | 136.2° |
| CAI | CAO | CAN | H20 | 127.7° | 103.2° |
| C6 | C5 | CAO | C4 | 179.5° | 180.0° |
| C6 | C5 | CAO | CAN | 179.6° | 179.9° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C6 | C5 | C4 | O4 | 180.0° | 179.9° |
| CAL | NAK | CAM | CAN | 62.2° | 164.4° |
| CAL | NAK | CAJ | H11 | 79.6° | 55.5° |
| CAL | NAK | CAJ | H12 | 160.3° | 65.0° |
| NAK | CAL | H14 | H15 | 120.0° | 120.0° |
| NAK | CAL | H14 | H16 | 120.0° | 120.0° |
| NAK | CAL | H15 | H16 | 120.0° | 120.0° |
| CAL | NAK | CAM | H17 | 58.4° | 75.6° |
| CAL | NAK | CAM | H18 | 177.3° | 44.4° |
| NAK | CAM | CAN | CAO | 28.6° | 50.1° |
| NAK | CAM | CAN | H17 | 120.5° | 120.0° |
| NAK | CAM | CAN | H18 | 120.6° | 119.9° |
| CAM | NAK | CAJ | H11 | 171.3° | 68.4° |
| CAM | NAK | CAJ | H12 | 51.2° | 171.1° |
| CAM | NAK | CAL | H14 | 71.6° | 179.8° |
| CAM | NAK | CAL | H15 | 48.4° | 60.1° |
| CAM | NAK | CAL | H16 | 168.4° | 59.9° |
| NAK | CAM | H17 | H18 | 118.4° | 120.1° |
| NAK | CAM | CAN | H19 | 149.2° | 169.8° |
| NAK | CAM | CAN | H20 | 92.1° | 69.6° |
| CAA | CAB | CAC | CAW | 178.1° | 179.8° |
| CAA | CAB | CAC | CAD | 176.9° | 180.0° |
| CAA | CAB | CAW | OAX | 2.5° | 0.0° |
| CAA | CAB | CAW | CAU | 178.5° | 180.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.1° |
| CAB | CAA | H2 | H4 | 120.0° | 120.0° |
| CAB | CAA | H3 | H4 | 120.0° | 120.0° |
| CAA | CAB | CAC | H5 | 3.1° | 0.0° |
| CAB | CAC | CAD | H5 | 180.0° | 180.0° |
| CAB | CAC | CAD | C2 | 175.5° | 180.0° |
| CAB | CAC | CAD | CAT | 3.7° | 0.0° |
| CAC | CAB | CAW | OAX | 179.5° | 179.8° |
| CAC | CAB | CAW | CAU | 0.4° | 0.2° |
| CAC | CAB | CAA | H2 | 89.1° | 89.8° |
| CAC | CAB | CAA | H3 | 151.0° | 30.3° |
| CAC | CAB | CAA | H4 | 30.9° | 150.3° |
| CAC | CAD | C2 | CAT | 172.1° | 180.0° |
| CAC | CAD | C2 | N3 | 121.8° | 180.0° |
| CAD | CAC | CAB | CAW | 1.2° | 0.2° |
| CAC | CAD | CAT | CAU | 4.6° | 0.2° |
| CAC | CAD | CAT | H10 | 175.4° | 180.0° |
| C2 | CAD | CAT | CAU | 176.8° | 179.7° |
| CAD | C2 | N3 | C4 | 178.7° | 180.0° |
| CAD | C2 | N3 | H1 | 1.3° | 0.0° |
| C2 | CAD | CAC | H5 | 4.5° | 0.0° |
| C2 | CAD | CAT | H10 | 3.2° | 0.0° |
| N3 | C2 | CAD | CAT | 50.4° | 0.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| C2 | N3 | C4 | H1 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 179.1° | 180.0° |
| CAB | CAW | OAX | CAU | 179.1° | 180.0° |
| CAB | CAW | CAU | CAT | 0.5° | 0.0° |
| CAB | CAW | CAU | CAV | 177.9° | 180.0° |
| CAW | CAB | CAA | H2 | 88.9° | 90.0° |
| CAW | CAB | CAA | H3 | 31.0° | 150.0° |
| CAW | CAB | CAA | H4 | 151.1° | 30.0° |
| CAW | CAB | CAC | H5 | 178.8° | 179.7° |
| CAB | CAW | OAX | H6 | 180.0° | 90.0° |
| CAD | CAT | CAU | CAW | 2.9° | 0.2° |
| CAD | CAT | CAU | H10 | 180.0° | 179.7° |
| CAD | CAT | CAU | CAV | 179.6° | 179.8° |
| CAT | CAD | CAC | H5 | 176.3° | 180.0° |
| C5 | CAO | CAN | CAM | 173.2° | 163.5° |
| CAO | C5 | C4 | N3 | 179.4° | 179.9° |
| CAO | C5 | C4 | O4 | 0.5° | 0.1° |
| C5 | CAO | CAN | H19 | 66.1° | 43.8° |
| C5 | CAO | CAN | H20 | 52.5° | 76.8° |
| CAN | CAO | C5 | C4 | 0.1° | 0.1° |
| CAO | CAN | CAM | H19 | 120.7° | 119.7° |
| CAO | CAN | CAM | H20 | 120.7° | 119.7° |
| CAO | CAN | CAM | H17 | 149.1° | 69.9° |
| CAO | CAN | CAM | H18 | 92.0° | 170.0° |
| CAO | CAN | H19 | H20 | 117.9° | 120.7° |
| C5 | C4 | N3 | O4 | 179.9° | 180.0° |
| C5 | C4 | N3 | H1 | 179.0° | 179.9° |
| OAX | CAW | CAU | CAT | 178.6° | 180.0° |
| OAX | CAW | CAU | CAV | 1.2° | 0.0° |
| CAW | CAU | CAT | CAV | 177.5° | 180.0° |
| CAU | CAW | OAX | H6 | 0.8° | 90.0° |
| CAW | CAU | CAV | H7 | 91.4° | 90.0° |
| CAW | CAU | CAV | H8 | 148.7° | 150.0° |
| CAW | CAU | CAV | H9 | 28.7° | 30.0° |
| CAW | CAU | CAT | H10 | 177.1° | 180.0° |
| CAT | CAU | CAV | H7 | 91.2° | 90.0° |
| CAT | CAU | CAV | H8 | 28.7° | 30.1° |
| CAT | CAU | CAV | H9 | 148.7° | 150.0° |
| CAU | CAV | H7 | H8 | 120.0° | 120.0° |
| CAU | CAV | H7 | H9 | 120.0° | 120.0° |
| CAU | CAV | H8 | H9 | 120.0° | 120.0° |
| CAV | CAU | CAT | H10 | 0.3° | 0.1° |
| CAN | CAM | H17 | H18 | 118.3° | 120.1° |
| CAM | CAN | H19 | H20 | 117.9° | 120.6° |
| O4 | C4 | N3 | H1 | 0.9° | 0.0° |
| H2 | CAA | H3 | H4 | 120.0° | 119.9° |
| H7 | CAV | H8 | H9 | 120.0° | 120.0° |
| H14 | CAL | H15 | H16 | 120.0° | 120.0° |
| H17 | CAM | CAN | H19 | 90.2° | 49.8° |
| H17 | CAM | CAN | H20 | 28.4° | 170.5° |
| H18 | CAM | CAN | H19 | 28.7° | 70.3° |
| H18 | CAM | CAN | H20 | 147.3° | 50.4° |
