58T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | doub | 1.22Å | 1.21Å | |
| C16 | N4 | sing | 1.35Å | 1.37Å | |
| C16 | N3 | sing | 1.34Å | 1.38Å | |
| N4 | C2 | sing | 1.39Å | 1.38Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C3 | sing | 1.38Å | 1.37Å | |
| N3 | C15 | sing | 1.46Å | 1.47Å | |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C13 | sing | 1.50Å | 1.51Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.39Å | |
| O2 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O | sing | 1.43Å | 1.45Å | |
| O | C4 | sing | 1.35Å | 1.34Å | |
| C4 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.34Å | |
| N | C | sing | 1.46Å | 1.44Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C16 | N4 | 127.4° | 125.3° |
| O3 | C16 | N3 | 125.6° | 125.2° |
| N4 | C16 | N3 | 106.9° | 109.5° |
| C16 | N4 | C2 | 110.3° | 108.1° |
| C16 | N4 | H4 | 124.8° | 125.9° |
| C16 | N3 | C3 | 109.3° | 108.7° |
| C16 | N3 | C15 | 123.2° | 125.7° |
| N4 | C2 | C3 | 106.0° | 106.9° |
| N4 | C2 | C1 | 134.9° | 134.3° |
| C2 | N4 | H4 | 124.8° | 126.0° |
| C3 | C2 | C1 | 119.2° | 118.8° |
| C2 | C3 | N3 | 107.5° | 106.7° |
| C2 | C3 | N1 | 124.1° | 119.0° |
| C2 | C1 | N2 | 115.4° | 118.4° |
| C2 | C1 | N | 123.7° | 120.8° |
| C3 | N3 | C15 | 127.1° | 125.6° |
| N3 | C3 | N1 | 128.4° | 134.2° |
| N3 | C15 | C13 | 117.5° | 110.8° |
| N3 | C15 | H151 | 107.4° | 109.2° |
| N3 | C15 | H152 | 107.4° | 109.2° |
| C3 | N1 | C4 | 111.9° | 120.5° |
| C15 | C13 | C12 | 120.4° | 119.8° |
| C15 | C13 | C14 | 120.5° | 120.2° |
| C13 | C15 | H151 | 107.5° | 109.2° |
| C13 | C15 | H152 | 107.4° | 109.2° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.3° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C13 | C14 | C9 | 120.5° | 119.9° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.2° | 120.1° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C11 | C10 | H10 | 120.4° | 120.0° |
| C10 | C9 | C14 | 120.4° | 119.7° |
| C10 | C9 | O2 | 116.9° | 119.8° |
| C9 | C10 | H10 | 120.4° | 119.9° |
| C14 | C9 | O2 | 122.7° | 120.5° |
| C9 | C14 | H14 | 119.7° | 120.1° |
| C9 | O2 | C8 | 120.1° | 116.8° |
| O2 | C8 | C7 | 109.0° | 109.5° |
| O2 | C8 | H81C | 109.6° | 109.5° |
| O2 | C8 | H82C | 109.6° | 109.4° |
| C8 | C7 | O1 | 107.3° | 109.1° |
| C7 | C8 | H81C | 109.6° | 109.5° |
| C7 | C8 | H82C | 109.6° | 109.4° |
| C8 | C7 | H71C | 110.0° | 109.5° |
| C8 | C7 | H72C | 110.0° | 109.5° |
| C7 | O1 | C6 | 115.3° | 113.5° |
| O1 | C7 | H71C | 110.0° | 109.5° |
| O1 | C7 | H72C | 110.0° | 109.6° |
| O1 | C6 | C5 | 107.6° | 109.3° |
| O1 | C6 | H61C | 110.0° | 109.5° |
| O1 | C6 | H62C | 109.9° | 109.5° |
| C6 | C5 | O | 108.4° | 109.5° |
| C5 | C6 | H61C | 110.0° | 109.5° |
| C5 | C6 | H62C | 110.0° | 109.5° |
| C6 | C5 | H51C | 109.7° | 109.6° |
| C6 | C5 | H52C | 109.7° | 109.4° |
| C5 | O | C4 | 125.5° | 116.7° |
| O | C5 | H51C | 109.7° | 109.5° |
| O | C5 | H52C | 109.8° | 109.4° |
| O | C4 | N1 | 117.3° | 119.0° |
| O | C4 | N2 | 114.4° | 118.8° |
| N1 | C4 | N2 | 128.3° | 122.2° |
| C4 | N2 | C1 | 121.0° | 121.0° |
| N2 | C1 | N | 120.9° | 120.8° |
| C1 | N | C | 123.7° | 120.0° |
| C1 | N | H | 105.8° | 120.0° |
| C | N | H | 105.8° | 120.0° |
| N | C | HC1 | 109.5° | 109.5° |
| N | C | HC2 | 109.4° | 109.5° |
| N | C | HC3 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.1° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.7° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.4° | 109.4° |
| HC1 | C | HC2 | 109.5° | 109.4° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | N4 | N3 | 176.1° | 179.7° |
| O3 | C16 | N4 | C2 | 176.6° | 180.0° |
| O3 | C16 | N3 | C3 | 175.3° | 179.9° |
| O3 | C16 | N3 | C15 | 2.2° | 1.0° |
| O3 | C16 | N4 | H4 | 3.4° | 0.0° |
| C16 | N4 | C2 | H4 | 180.0° | 180.0° |
| C16 | N4 | C2 | C3 | 1.6° | 0.0° |
| C16 | N4 | C2 | C1 | 179.4° | 180.0° |
| N4 | C16 | N3 | C3 | 0.9° | 0.4° |
| N4 | C16 | N3 | C15 | 174.0° | 178.7° |
| N3 | C16 | N4 | C2 | 0.5° | 0.2° |
| C16 | N3 | C3 | C2 | 1.9° | 0.4° |
| C16 | N3 | C3 | C15 | 172.8° | 179.1° |
| C16 | N3 | C3 | N1 | 178.4° | 179.6° |
| C16 | N3 | C15 | C13 | 104.4° | 98.2° |
| N3 | C16 | N4 | H4 | 179.5° | 179.8° |
| C16 | N3 | C15 | H151 | 16.8° | 141.5° |
| C16 | N3 | C15 | H152 | 134.5° | 22.2° |
| N4 | C2 | C3 | C1 | 178.2° | 179.9° |
| N4 | C2 | C3 | N3 | 2.1° | 0.3° |
| N4 | C2 | C3 | N1 | 178.2° | 179.7° |
| N4 | C2 | C1 | N2 | 177.6° | 180.0° |
| N4 | C2 | C1 | N | 2.2° | 0.2° |
| C2 | C3 | N3 | N1 | 179.7° | 180.0° |
| C2 | C3 | N3 | C15 | 174.7° | 178.7° |
| C2 | C3 | N1 | C4 | 1.2° | 0.5° |
| C3 | C2 | C1 | N2 | 0.0° | 0.0° |
| C3 | C2 | C1 | N | 179.8° | 179.8° |
| C3 | C2 | N4 | H4 | 178.4° | 179.9° |
| C1 | C2 | C3 | N3 | 179.7° | 179.8° |
| C1 | C2 | C3 | N1 | 0.0° | 0.2° |
| C2 | C1 | N2 | C4 | 1.2° | 0.0° |
| C2 | C1 | N2 | N | 179.8° | 179.8° |
| C2 | C1 | N | C | 172.1° | 180.0° |
| C1 | C2 | N4 | H4 | 0.6° | 0.0° |
| C2 | C1 | N | H | 50.2° | 0.0° |
| C3 | N3 | C15 | C13 | 83.8° | 82.8° |
| N3 | C3 | N1 | C4 | 178.4° | 179.4° |
| C3 | N3 | C15 | H151 | 155.0° | 37.6° |
| C3 | N3 | C15 | H152 | 37.4° | 156.8° |
| C15 | N3 | C3 | N1 | 5.7° | 1.2° |
| N3 | C15 | C13 | H151 | 121.1° | 120.3° |
| N3 | C15 | C13 | H152 | 121.2° | 120.4° |
| N3 | C15 | C13 | C12 | 132.1° | 128.1° |
| N3 | C15 | C13 | C14 | 55.0° | 52.8° |
| N3 | C15 | H151 | H152 | 116.4° | 119.3° |
| C3 | N1 | C4 | O | 177.0° | 178.9° |
| C3 | N1 | C4 | N2 | 2.6° | 0.6° |
| C15 | C13 | C12 | C14 | 173.0° | 179.1° |
| C15 | C13 | C12 | C11 | 177.6° | 179.6° |
| C15 | C13 | C14 | C9 | 175.8° | 179.6° |
| C13 | C15 | H151 | H152 | 116.4° | 119.3° |
| C15 | C13 | C12 | H12 | 2.4° | 0.4° |
| C15 | C13 | C14 | H14 | 4.2° | 0.2° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 4.0° | 0.7° |
| C12 | C13 | C14 | C9 | 2.8° | 1.3° |
| C12 | C13 | C15 | H151 | 11.0° | 111.6° |
| C12 | C13 | C15 | H152 | 106.7° | 7.7° |
| C12 | C13 | C14 | H14 | 177.2° | 178.9° |
| C13 | C12 | C11 | H11 | 176.0° | 179.4° |
| C14 | C13 | C12 | C11 | 4.6° | 1.3° |
| C13 | C14 | C9 | C10 | 0.4° | 0.6° |
| C13 | C14 | C9 | H14 | 180.0° | 179.9° |
| C13 | C14 | C9 | O2 | 178.7° | 179.1° |
| C14 | C13 | C15 | H151 | 176.1° | 67.5° |
| C14 | C13 | C15 | H152 | 66.2° | 173.2° |
| C14 | C13 | C12 | H12 | 175.4° | 178.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.5° | 0.0° |
| C12 | C11 | C10 | H10 | 178.4° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.2° | 0.0° |
| C11 | C10 | C9 | O2 | 179.4° | 179.7° |
| C10 | C11 | C12 | H12 | 176.0° | 179.3° |
| C10 | C9 | C14 | O2 | 179.1° | 179.7° |
| C10 | C9 | O2 | C8 | 148.4° | 128.2° |
| C10 | C9 | C14 | H14 | 179.6° | 179.5° |
| C9 | C10 | C11 | H11 | 178.5° | 179.9° |
| C14 | C9 | O2 | C8 | 30.8° | 52.1° |
| C14 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | O2 | C8 | C7 | 113.1° | 146.7° |
| O2 | C9 | C14 | H14 | 1.3° | 0.8° |
| O2 | C9 | C10 | H10 | 0.6° | 0.3° |
| C9 | O2 | C8 | H81C | 6.8° | 26.7° |
| C9 | O2 | C8 | H82C | 126.9° | 93.4° |
| O2 | C8 | C7 | H81C | 119.9° | 120.1° |
| O2 | C8 | C7 | H82C | 119.9° | 120.0° |
| O2 | C8 | C7 | O1 | 85.5° | 149.8° |
| O2 | C8 | H81C | H82C | 120.2° | 120.0° |
| O2 | C8 | C7 | H71C | 154.8° | 90.3° |
| O2 | C8 | C7 | H72C | 34.1° | 29.9° |
| C8 | C7 | O1 | H71C | 119.7° | 119.8° |
| C8 | C7 | O1 | H72C | 119.7° | 119.8° |
| C8 | C7 | O1 | C6 | 155.1° | 91.3° |
| C7 | C8 | H81C | H82C | 120.2° | 119.9° |
| C8 | C7 | H71C | H72C | 121.0° | 120.2° |
| C7 | O1 | C6 | C5 | 173.8° | 118.7° |
| O1 | C7 | C8 | H81C | 34.4° | 29.8° |
| O1 | C7 | C8 | H82C | 154.5° | 90.2° |
| O1 | C7 | H71C | H72C | 121.0° | 120.3° |
| C7 | O1 | C6 | H61C | 54.1° | 121.3° |
| C7 | O1 | C6 | H62C | 66.5° | 1.2° |
| O1 | C6 | C5 | H61C | 119.7° | 120.0° |
| O1 | C6 | C5 | H62C | 119.7° | 119.9° |
| O1 | C6 | C5 | O | 86.0° | 179.6° |
| C6 | O1 | C7 | H71C | 35.4° | 148.9° |
| C6 | O1 | C7 | H72C | 85.3° | 28.5° |
| O1 | C6 | H61C | H62C | 120.9° | 120.1° |
| O1 | C6 | C5 | H51C | 154.2° | 60.3° |
| O1 | C6 | C5 | H52C | 33.9° | 59.7° |
| C6 | C5 | O | H51C | 119.9° | 120.1° |
| C6 | C5 | O | H52C | 119.8° | 119.9° |
| C6 | C5 | O | C4 | 102.7° | 75.5° |
| C5 | C6 | H61C | H62C | 120.9° | 120.1° |
| C6 | C5 | H51C | H52C | 120.5° | 120.0° |
| C5 | O | C4 | N1 | 4.0° | 43.8° |
| C5 | O | C4 | N2 | 176.4° | 136.6° |
| O | C5 | C6 | H61C | 33.7° | 59.5° |
| O | C5 | C6 | H62C | 154.3° | 60.5° |
| O | C5 | H51C | H52C | 120.5° | 119.9° |
| O | C4 | N1 | N2 | 179.6° | 179.5° |
| O | C4 | N2 | C1 | 176.8° | 179.2° |
| C4 | O | C5 | H51C | 137.5° | 44.6° |
| C4 | O | C5 | H52C | 17.2° | 164.5° |
| N1 | C4 | N2 | C1 | 2.8° | 0.4° |
| C4 | N2 | C1 | N | 179.0° | 179.8° |
| N2 | C1 | N | C | 7.7° | 0.2° |
| N2 | C1 | N | H | 129.6° | 179.8° |
| C1 | N | C | H | 121.9° | 180.0° |
| C1 | N | C | HC1 | 180.0° | 60.0° |
| C1 | N | C | HC2 | 60.0° | 59.9° |
| C1 | N | C | HC3 | 60.0° | 180.0° |
| N | C | HC1 | HC2 | 120.0° | 120.0° |
| N | C | HC1 | HC3 | 120.0° | 120.0° |
| N | C | HC2 | HC3 | 120.0° | 120.1° |
| H12 | C12 | C11 | H11 | 4.0° | 0.6° |
| H11 | C11 | C10 | H10 | 1.5° | 0.1° |
| H81C | C8 | C7 | H71C | 85.3° | 149.6° |
| H81C | C8 | C7 | H72C | 154.0° | 90.1° |
| H82C | C8 | C7 | H71C | 34.9° | 29.6° |
| H82C | C8 | C7 | H72C | 85.8° | 149.9° |
| H61C | C6 | C5 | H51C | 86.1° | 179.6° |
| H61C | C6 | C5 | H52C | 153.6° | 60.4° |
| H62C | C6 | C5 | H51C | 34.5° | 59.6° |
| H62C | C6 | C5 | H52C | 85.8° | 179.5° |
| H | N | C | HC1 | 58.1° | 120.0° |
| H | N | C | HC2 | 178.1° | 120.0° |
| H | N | C | HC3 | 61.9° | 0.1° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
