E2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.33Å | 1.26Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.31Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C13 | sing | 1.51Å | 1.47Å | |
| N5 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | C6 | sing | 1.33Å | 1.38Å | Aromatic |
| S21 | C6 | sing | 1.76Å | 1.73Å | |
| C15 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| S21 | C23 | sing | 1.81Å | 1.80Å | |
| C25 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O27 | C25 | doub | 1.21Å | 1.24Å | |
| C25 | C29 | sing | 1.47Å | 1.50Å | |
| C29 | C31 | doub | 1.40Å | 1.40Å | Aromatic |
| C29 | C35 | sing | 1.40Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | S42 | sing | 1.76Å | 1.80Å | |
| C35 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| N48 | S42 | sing | 1.66Å | 1.70Å | |
| O46 | S42 | doub | 1.42Å | 1.47Å | |
| S42 | O44 | doub | 1.42Å | 1.47Å | |
| N48 | HN48 | sing | 0.97Å | 1.00Å | |
| N48 | HN4A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 115.7° | 120.7° |
| N1 | C6 | N5 | 124.3° | 121.6° |
| N1 | C6 | S21 | 112.1° | 119.2° |
| N1 | C2 | C3 | 125.4° | 119.2° |
| N1 | C2 | H2 | 117.3° | 120.4° |
| C3 | C2 | H2 | 117.3° | 120.4° |
| C2 | C3 | C4 | 119.1° | 118.6° |
| C2 | C3 | C13 | 112.2° | 120.7° |
| C4 | C3 | C13 | 128.7° | 120.7° |
| C3 | C4 | N5 | 113.0° | 119.2° |
| C3 | C4 | H4 | 123.5° | 120.4° |
| C3 | C13 | C15 | 104.5° | 109.5° |
| C3 | C13 | H13 | 111.2° | 109.5° |
| C3 | C13 | H13A | 111.2° | 109.4° |
| N5 | C4 | H4 | 123.5° | 120.4° |
| C4 | N5 | C6 | 122.5° | 120.7° |
| N5 | C6 | S21 | 123.6° | 119.2° |
| C6 | S21 | C23 | 133.6° | 100.0° |
| C15 | C13 | H13 | 111.2° | 109.5° |
| C15 | C13 | H13A | 111.2° | 109.4° |
| C13 | C15 | C17 | 113.1° | 109.5° |
| C13 | C15 | H15 | 108.3° | 109.5° |
| C13 | C15 | H15A | 108.3° | 109.5° |
| H13 | C13 | H13A | 107.7° | 109.5° |
| C17 | C15 | H15 | 108.3° | 109.4° |
| C17 | C15 | H15A | 108.3° | 109.4° |
| C15 | C17 | C19 | 113.8° | 109.5° |
| C15 | C17 | H17 | 108.1° | 109.5° |
| C15 | C17 | H17A | 108.0° | 109.4° |
| H15 | C15 | H15A | 110.7° | 109.5° |
| C19 | C17 | H17 | 108.1° | 109.5° |
| C19 | C17 | H17A | 108.1° | 109.5° |
| C17 | C19 | H19 | 109.5° | 109.5° |
| C17 | C19 | H19A | 109.4° | 109.5° |
| C17 | C19 | H19B | 109.4° | 109.5° |
| H17 | C17 | H17A | 110.9° | 109.4° |
| H19 | C19 | H19A | 109.5° | 109.4° |
| H19 | C19 | H19B | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| S21 | C23 | C25 | 107.3° | 109.5° |
| S21 | C23 | H23 | 110.2° | 109.5° |
| S21 | C23 | H23A | 110.2° | 109.5° |
| C25 | C23 | H23 | 110.2° | 109.4° |
| C25 | C23 | H23A | 110.2° | 109.5° |
| C23 | C25 | O27 | 121.2° | 120.0° |
| C23 | C25 | C29 | 122.3° | 120.0° |
| H23 | C23 | H23A | 108.8° | 109.4° |
| O27 | C25 | C29 | 116.5° | 120.1° |
| C25 | C29 | C31 | 120.4° | 120.1° |
| C25 | C29 | C35 | 119.2° | 120.2° |
| C31 | C29 | C35 | 120.4° | 119.7° |
| C29 | C31 | C32 | 117.4° | 119.8° |
| C29 | C31 | H31 | 121.3° | 120.1° |
| C29 | C35 | C34 | 120.6° | 119.8° |
| C29 | C35 | H35 | 119.7° | 120.1° |
| C32 | C31 | H31 | 121.3° | 120.1° |
| C31 | C32 | C33 | 122.0° | 120.1° |
| C31 | C32 | H32 | 119.0° | 119.9° |
| C33 | C32 | H32 | 119.0° | 119.9° |
| C32 | C33 | C34 | 119.9° | 120.4° |
| C32 | C33 | S42 | 121.6° | 119.8° |
| C34 | C33 | S42 | 118.4° | 119.9° |
| C33 | C34 | C35 | 119.6° | 120.2° |
| C33 | C34 | H34 | 120.2° | 119.9° |
| C33 | S42 | N48 | 102.5° | 107.2° |
| C33 | S42 | O46 | 105.1° | 106.4° |
| C33 | S42 | O44 | 104.8° | 106.4° |
| C35 | C34 | H34 | 120.2° | 119.9° |
| C34 | C35 | H35 | 119.7° | 120.1° |
| N48 | S42 | O46 | 115.1° | 106.4° |
| N48 | S42 | O44 | 110.7° | 106.4° |
| S42 | N48 | HN48 | 109.5° | 120.0° |
| S42 | N48 | HN4A | 109.4° | 120.0° |
| O46 | S42 | O44 | 116.9° | 123.2° |
| HN48 | N48 | HN4A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | C3 | 0.2° | 0.0° |
| C6 | N1 | C2 | H2 | 179.8° | 179.9° |
| N1 | C6 | N5 | C4 | 0.1° | 0.0° |
| N1 | C6 | N5 | S21 | 179.3° | 180.0° |
| N1 | C6 | S21 | C23 | 0.8° | 0.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.0° |
| N1 | C2 | C3 | C13 | 179.8° | 180.0° |
| C2 | N1 | C6 | N5 | 0.2° | 0.0° |
| C2 | N1 | C6 | S21 | 179.2° | 180.0° |
| C2 | C3 | C4 | C13 | 179.8° | 180.0° |
| C2 | C3 | C4 | N5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C13 | C15 | 77.4° | 90.0° |
| C2 | C3 | C13 | H13 | 162.5° | 150.0° |
| C2 | C3 | C13 | H13A | 42.6° | 30.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C13 | 0.2° | 0.0° |
| C3 | C4 | N5 | H4 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C13 | C15 | 102.3° | 90.0° |
| C4 | C3 | C13 | H13 | 17.7° | 30.0° |
| C4 | C3 | C13 | H13A | 137.6° | 150.1° |
| C13 | C3 | C4 | N5 | 179.6° | 180.0° |
| C13 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C13 | C15 | H13 | 120.0° | 120.0° |
| C3 | C13 | C15 | H13A | 120.0° | 119.9° |
| C3 | C13 | H13 | H13A | 122.0° | 120.0° |
| C3 | C13 | C15 | C17 | 151.3° | 180.0° |
| C3 | C13 | C15 | H15 | 31.4° | 60.0° |
| C3 | C13 | C15 | H15A | 88.7° | 60.0° |
| C4 | N5 | C6 | S21 | 179.2° | 180.0° |
| H4 | C4 | N5 | C6 | 179.9° | 180.0° |
| N5 | C6 | S21 | C23 | 179.8° | 180.0° |
| C6 | S21 | C23 | C25 | 136.4° | 180.0° |
| C6 | S21 | C23 | H23 | 103.6° | 60.0° |
| C6 | S21 | C23 | H23A | 16.4° | 59.9° |
| C15 | C13 | H13 | H13A | 122.0° | 120.0° |
| C13 | C15 | C17 | H15 | 120.0° | 120.0° |
| C13 | C15 | C17 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15A | 118.5° | 120.1° |
| C13 | C15 | C17 | C19 | 102.4° | 180.0° |
| C13 | C15 | C17 | H17 | 137.6° | 60.0° |
| C13 | C15 | C17 | H17A | 17.5° | 60.0° |
| H13 | C13 | C15 | C17 | 88.7° | 60.0° |
| H13 | C13 | C15 | H15 | 151.4° | 180.0° |
| H13 | C13 | C15 | H15A | 31.3° | 60.0° |
| H13A | C13 | C15 | C17 | 31.3° | 60.0° |
| H13A | C13 | C15 | H15 | 88.7° | 59.9° |
| H13A | C13 | C15 | H15A | 151.3° | 180.0° |
| C17 | C15 | H15 | H15A | 118.5° | 119.9° |
| C15 | C17 | C19 | H17 | 120.0° | 120.0° |
| C15 | C17 | C19 | H17A | 120.0° | 120.0° |
| C15 | C17 | H17 | H17A | 118.2° | 119.9° |
| C15 | C17 | C19 | H19 | 180.0° | 60.0° |
| C15 | C17 | C19 | H19A | 60.0° | 60.0° |
| C15 | C17 | C19 | H19B | 60.0° | 180.0° |
| H15 | C15 | C17 | C19 | 17.5° | 60.0° |
| H15 | C15 | C17 | H17 | 102.5° | 180.0° |
| H15 | C15 | C17 | H17A | 137.5° | 60.0° |
| H15A | C15 | C17 | C19 | 137.6° | 60.0° |
| H15A | C15 | C17 | H17 | 17.6° | 60.1° |
| H15A | C15 | C17 | H17A | 102.5° | 180.0° |
| C19 | C17 | H17 | H17A | 118.3° | 120.0° |
| C17 | C19 | H19 | H19A | 120.0° | 120.0° |
| C17 | C19 | H19 | H19B | 120.0° | 120.0° |
| C17 | C19 | H19A | H19B | 120.0° | 120.0° |
| H17 | C17 | C19 | H19 | 60.0° | NaN° |
| H17 | C17 | C19 | H19A | 180.0° | 60.0° |
| H17 | C17 | C19 | H19B | 60.0° | 60.0° |
| H17A | C17 | C19 | H19 | 60.1° | 60.0° |
| H17A | C17 | C19 | H19A | 60.0° | 180.0° |
| H17A | C17 | C19 | H19B | 180.0° | 60.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| S21 | C23 | C25 | H23 | 120.0° | 120.0° |
| S21 | C23 | C25 | H23A | 120.0° | 120.1° |
| S21 | C23 | H23 | H23A | 120.9° | 120.0° |
| S21 | C23 | C25 | O27 | 21.9° | 0.1° |
| S21 | C23 | C25 | C29 | 157.9° | 180.0° |
| C25 | C23 | H23 | H23A | 120.9° | 120.0° |
| C23 | C25 | O27 | C29 | 179.8° | 179.9° |
| C23 | C25 | C29 | C31 | 154.2° | 180.0° |
| C23 | C25 | C29 | C35 | 25.8° | 0.3° |
| H23 | C23 | C25 | O27 | 98.1° | 120.0° |
| H23 | C23 | C25 | C29 | 82.1° | 60.0° |
| H23A | C23 | C25 | O27 | 141.9° | 120.0° |
| H23A | C23 | C25 | C29 | 37.9° | 59.9° |
| O27 | C25 | C29 | C31 | 25.6° | 0.0° |
| O27 | C25 | C29 | C35 | 154.4° | 179.7° |
| C25 | C29 | C31 | C35 | 179.9° | 179.7° |
| C25 | C29 | C31 | C32 | 179.8° | 180.0° |
| C25 | C29 | C31 | H31 | 0.2° | 0.0° |
| C25 | C29 | C35 | C34 | 179.5° | 179.8° |
| C25 | C29 | C35 | H35 | 0.6° | 0.0° |
| C29 | C31 | C32 | H31 | 180.0° | 180.0° |
| C29 | C31 | C32 | C33 | 1.2° | 0.0° |
| C29 | C31 | C32 | H32 | 178.8° | 180.0° |
| C31 | C29 | C35 | C34 | 0.6° | 0.6° |
| C31 | C29 | C35 | H35 | 179.4° | 179.7° |
| C35 | C29 | C31 | C32 | 0.2° | 0.3° |
| C35 | C29 | C31 | H31 | 179.8° | 179.7° |
| C29 | C35 | C34 | C33 | 0.4° | 0.6° |
| C29 | C35 | C34 | H35 | 180.0° | 179.7° |
| C29 | C35 | C34 | H34 | 179.6° | 179.7° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 1.4° | 0.0° |
| C31 | C32 | C33 | S42 | 179.2° | 180.0° |
| H31 | C31 | C32 | C33 | 178.8° | 180.0° |
| H31 | C31 | C32 | H32 | 1.2° | 0.0° |
| C32 | C33 | C34 | S42 | 177.9° | 180.0° |
| C32 | C33 | C34 | C35 | 0.5° | 0.3° |
| C32 | C33 | C34 | H34 | 179.5° | 180.0° |
| C32 | C33 | S42 | N48 | 130.2° | 90.1° |
| C32 | C33 | S42 | O46 | 9.6° | 23.5° |
| C32 | C33 | S42 | O44 | 114.1° | 156.5° |
| H32 | C32 | C33 | C34 | 178.6° | 180.0° |
| H32 | C32 | C33 | S42 | 0.8° | 0.1° |
| C33 | C34 | C35 | H34 | 180.0° | 179.7° |
| C33 | C34 | C35 | H35 | 179.5° | 179.7° |
| C34 | C33 | S42 | N48 | 47.6° | 90.0° |
| C34 | C33 | S42 | O46 | 168.2° | 156.4° |
| C34 | C33 | S42 | O44 | 68.0° | 23.5° |
| S42 | C33 | C34 | C35 | 178.4° | 179.7° |
| S42 | C33 | C34 | H34 | 1.6° | 0.0° |
| C33 | S42 | N48 | O46 | 113.4° | 113.6° |
| C33 | S42 | N48 | O44 | 111.3° | 113.5° |
| C33 | S42 | O46 | O44 | 115.6° | 123.0° |
| C33 | S42 | N48 | HN48 | 180.0° | 0.0° |
| C33 | S42 | N48 | HN4A | 60.0° | 180.0° |
| H34 | C34 | C35 | H35 | 0.5° | 0.0° |
| N48 | S42 | O46 | O44 | 132.4° | 123.0° |
| S42 | N48 | HN48 | HN4A | 120.0° | 180.0° |
| O46 | S42 | N48 | HN48 | 66.6° | 113.5° |
| O46 | S42 | N48 | HN4A | 53.4° | 66.5° |
| O44 | S42 | N48 | HN48 | 68.7° | 113.5° |
| O44 | S42 | N48 | HN4A | 171.3° | 66.5° |
