BMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.23Å | 1.30Å | |
| C | N1 | sing | 1.38Å | 1.32Å | Aromatic |
| C | C10 | sing | 1.51Å | 1.47Å | Aromatic |
| N | C1 | sing | 1.37Å | 1.44Å | |
| N | C4 | sing | 1.43Å | 1.55Å | |
| N | HN | sing | 0.99Å | 1.00Å | |
| N1 | C3 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| C1 | C2 | sing | 1.46Å | 1.41Å | Aromatic |
| C1 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C8 | sing | 1.50Å | 1.51Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C9 | doub | 1.35Å | 1.33Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.40Å | 1.35Å | Aromatic |
| C12 | N3 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C20 | doub | 1.40Å | 1.31Å | Aromatic |
| C13 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| N3 | C14 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.27Å | Aromatic |
| N5 | C17 | sing | 1.37Å | 1.22Å | Aromatic |
| N5 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| C17 | N6 | doub | 1.31Å | 1.30Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.31Å | Aromatic |
| C19 | C21 | sing | 1.49Å | 1.50Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C21 | H213 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N1 | 123.3° | 123.2° |
| O | C | C10 | 120.2° | 121.1° |
| N1 | C | C10 | 116.3° | 115.7° |
| C | N1 | C3 | 120.1° | 123.5° |
| C | N1 | HN1 | 119.9° | 118.2° |
| C | C10 | C1 | 122.6° | 120.1° |
| C | C10 | C17 | 118.5° | 118.8° |
| C1 | N | C4 | 121.3° | 120.4° |
| C1 | N | HN | 105.7° | 116.6° |
| N | C1 | C2 | 117.5° | 116.1° |
| N | C1 | C10 | 127.4° | 125.1° |
| C4 | N | HN | 105.7° | 123.1° |
| N | C4 | C8 | 102.9° | 112.0° |
| N | C4 | H41 | 111.7° | 108.0° |
| N | C4 | H42 | 113.1° | 107.8° |
| C3 | N1 | HN1 | 120.0° | 118.3° |
| N1 | C3 | C2 | 127.6° | 120.9° |
| N1 | C3 | H3 | 116.2° | 116.3° |
| C2 | C1 | C10 | 115.0° | 118.8° |
| C1 | C2 | C3 | 118.2° | 121.1° |
| C1 | C2 | H2 | 120.9° | 119.0° |
| C1 | C10 | C17 | 118.7° | 121.1° |
| C3 | C2 | H2 | 120.9° | 119.9° |
| C2 | C3 | H3 | 116.2° | 122.8° |
| C8 | C4 | H41 | 111.7° | 110.6° |
| C8 | C4 | H42 | 113.1° | 111.0° |
| C4 | C8 | C6 | 119.9° | 119.0° |
| C4 | C8 | N2 | 117.8° | 116.2° |
| H41 | C4 | H42 | 104.5° | 107.2° |
| C7 | C5 | C6 | 116.8° | 119.7° |
| C7 | C5 | H5 | 121.6° | 120.2° |
| C5 | C7 | C9 | 120.4° | 117.9° |
| C5 | C7 | H7 | 119.8° | 121.0° |
| C6 | C5 | H5 | 121.6° | 120.1° |
| C5 | C6 | C8 | 120.9° | 117.6° |
| C5 | C6 | H6 | 119.5° | 120.5° |
| C8 | C6 | H6 | 119.5° | 121.9° |
| C6 | C8 | N2 | 122.2° | 124.7° |
| C9 | C7 | H7 | 119.8° | 121.1° |
| C7 | C9 | N2 | 120.9° | 124.1° |
| C7 | C9 | H9 | 119.5° | 120.7° |
| C8 | N2 | C9 | 118.8° | 116.0° |
| N2 | C9 | H9 | 119.5° | 115.2° |
| C10 | C17 | N5 | 123.1° | 117.3° |
| C10 | C17 | N6 | 125.4° | 130.7° |
| N3 | C11 | C15 | 106.2° | 105.1° |
| N3 | C11 | H11 | 126.9° | 122.6° |
| C11 | N3 | C12 | 128.5° | 126.6° |
| C11 | N3 | C14 | 107.6° | 106.9° |
| C15 | C11 | H11 | 126.9° | 132.3° |
| C11 | C15 | N4 | 108.2° | 111.1° |
| C11 | C15 | H15 | 125.9° | 127.6° |
| C13 | C12 | N3 | 120.8° | 119.4° |
| C13 | C12 | C20 | 120.6° | 121.0° |
| C12 | C13 | C16 | 118.5° | 118.5° |
| C12 | C13 | H13 | 120.8° | 121.2° |
| N3 | C12 | C20 | 118.6° | 119.6° |
| C12 | N3 | C14 | 123.9° | 126.5° |
| C12 | C20 | C19 | 118.3° | 121.2° |
| C12 | C20 | H20 | 120.9° | 119.7° |
| C16 | C13 | H13 | 120.8° | 120.3° |
| C13 | C16 | N6 | 136.1° | 130.0° |
| C13 | C16 | C18 | 118.9° | 119.1° |
| N3 | C14 | N4 | 112.3° | 112.1° |
| N3 | C14 | H14 | 123.8° | 122.5° |
| N4 | C14 | H14 | 123.9° | 125.5° |
| C14 | N4 | C15 | 105.7° | 104.8° |
| N4 | C15 | H15 | 125.9° | 121.2° |
| N6 | C16 | C18 | 105.0° | 110.9° |
| C16 | N6 | C17 | 107.6° | 105.0° |
| C16 | C18 | N5 | 109.0° | 104.4° |
| C16 | C18 | C19 | 120.3° | 123.4° |
| C17 | N5 | C18 | 107.8° | 107.8° |
| C17 | N5 | HN5 | 126.1° | 126.6° |
| N5 | C17 | N6 | 110.3° | 112.0° |
| C18 | N5 | HN5 | 126.1° | 125.7° |
| N5 | C18 | C19 | 130.7° | 132.3° |
| C18 | C19 | C20 | 123.5° | 116.7° |
| C18 | C19 | C21 | 116.2° | 123.1° |
| C20 | C19 | C21 | 120.4° | 120.1° |
| C19 | C20 | H20 | 120.9° | 119.0° |
| C19 | C21 | H211 | 109.5° | 110.4° |
| C19 | C21 | H212 | 109.5° | 111.3° |
| C19 | C21 | H213 | 109.4° | 111.3° |
| H211 | C21 | H212 | 109.4° | 108.5° |
| H211 | C21 | H213 | 109.5° | 108.4° |
| H212 | C21 | H213 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N1 | C10 | 175.8° | 179.9° |
| O | C | N1 | C3 | 177.9° | 179.9° |
| O | C | N1 | HN1 | 2.1° | 0.1° |
| O | C | C10 | C1 | 177.7° | 179.9° |
| O | C | C10 | C17 | 6.7° | 0.1° |
| C | N1 | C3 | HN1 | 180.0° | 180.0° |
| N1 | C | C10 | C1 | 1.8° | 0.0° |
| C | N1 | C3 | C2 | 0.5° | 0.0° |
| C | N1 | C3 | H3 | 179.5° | 180.0° |
| N1 | C | C10 | C17 | 177.4° | 180.0° |
| C | C10 | C1 | N | 177.5° | 180.0° |
| C10 | C | N1 | C3 | 2.1° | 0.0° |
| C10 | C | N1 | HN1 | 177.9° | 180.0° |
| C | C10 | C1 | C2 | 0.9° | 0.0° |
| C | C10 | C1 | C17 | 175.6° | 180.0° |
| C | C10 | C17 | N5 | 177.4° | 90.0° |
| C | C10 | C17 | N6 | 16.1° | 90.0° |
| C1 | N | C4 | HN | 120.0° | 180.0° |
| N | C1 | C2 | C10 | 177.0° | 180.0° |
| N | C1 | C2 | C3 | 179.7° | 180.0° |
| N | C1 | C2 | H2 | 0.3° | 0.0° |
| C1 | N | C4 | C8 | 127.9° | 162.0° |
| C1 | N | C4 | H41 | 7.9° | 40.0° |
| C1 | N | C4 | H42 | 109.7° | 75.5° |
| N | C1 | C10 | C17 | 1.9° | 0.0° |
| C4 | N | C1 | C2 | 42.9° | 20.0° |
| C4 | N | C1 | C10 | 133.6° | 160.0° |
| N | C4 | C8 | H41 | 120.0° | 120.5° |
| N | C4 | C8 | H42 | 122.4° | 120.6° |
| N | C4 | H41 | H42 | 122.7° | 115.9° |
| N | C4 | C8 | C6 | 104.6° | 90.0° |
| N | C4 | C8 | N2 | 72.0° | 90.0° |
| HN | N | C1 | C2 | 77.1° | 160.0° |
| HN | N | C1 | C10 | 106.4° | 20.0° |
| HN | N | C4 | C8 | 112.1° | 18.0° |
| HN | N | C4 | H41 | 127.9° | 140.0° |
| HN | N | C4 | H42 | 10.3° | 104.5° |
| N1 | C3 | C2 | C1 | 3.5° | 0.0° |
| N1 | C3 | C2 | H3 | 180.0° | 180.0° |
| N1 | C3 | C2 | H2 | 176.6° | 180.0° |
| HN1 | N1 | C3 | C2 | 179.5° | 180.0° |
| HN1 | N1 | C3 | H3 | 0.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 176.5° | 180.0° |
| C2 | C1 | C10 | C17 | 174.7° | 180.0° |
| C10 | C1 | C2 | C3 | 3.3° | 0.0° |
| C10 | C1 | C2 | H2 | 176.7° | 180.0° |
| C1 | C10 | C17 | N5 | 6.8° | 90.0° |
| C1 | C10 | C17 | N6 | 159.7° | 90.0° |
| H2 | C2 | C3 | H3 | 3.5° | 0.0° |
| C8 | C4 | H41 | H42 | 122.7° | 121.2° |
| C4 | C8 | C6 | C5 | 176.8° | 179.9° |
| C4 | C8 | C6 | N2 | 176.5° | 179.9° |
| C4 | C8 | C6 | H6 | 3.2° | 0.1° |
| C4 | C8 | N2 | C9 | 177.0° | 179.9° |
| H41 | C4 | C8 | C6 | 135.4° | 30.5° |
| H41 | C4 | C8 | N2 | 47.9° | 149.5° |
| H42 | C4 | C8 | C6 | 17.8° | 149.4° |
| H42 | C4 | C8 | N2 | 165.6° | 30.6° |
| C7 | C5 | C6 | H5 | 180.0° | 179.9° |
| C7 | C5 | C6 | C8 | 0.4° | 0.0° |
| C7 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C7 | C9 | H7 | 180.0° | 180.0° |
| C5 | C7 | C9 | N2 | 1.0° | 0.1° |
| C5 | C7 | C9 | H9 | 179.0° | 180.0° |
| C5 | C6 | C8 | H6 | 180.0° | 180.0° |
| C6 | C5 | C7 | C9 | 1.0° | 0.1° |
| C6 | C5 | C7 | H7 | 179.0° | 180.0° |
| C5 | C6 | C8 | N2 | 0.3° | 0.0° |
| H5 | C5 | C6 | C8 | 179.6° | 179.9° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| H5 | C5 | C7 | C9 | 179.0° | 180.0° |
| H5 | C5 | C7 | H7 | 1.0° | 0.1° |
| C6 | C8 | N2 | C9 | 0.4° | 0.0° |
| H6 | C6 | C8 | N2 | 179.7° | 180.0° |
| C7 | C9 | N2 | C8 | 0.3° | 0.1° |
| C7 | C9 | N2 | H9 | 180.0° | 179.9° |
| H7 | C7 | C9 | N2 | 179.1° | 179.9° |
| H7 | C7 | C9 | H9 | 1.0° | 0.0° |
| C8 | N2 | C9 | H9 | 179.7° | 180.0° |
| C10 | C17 | N6 | C16 | 172.1° | 180.0° |
| C10 | C17 | N5 | N6 | 168.3° | 180.0° |
| C10 | C17 | N5 | C18 | 173.4° | 180.0° |
| C10 | C17 | N5 | HN5 | 6.7° | 0.1° |
| N3 | C11 | C15 | H11 | 180.0° | 180.0° |
| C11 | N3 | C12 | C13 | 150.1° | 179.9° |
| C11 | N3 | C12 | C14 | 178.3° | 179.9° |
| C11 | N3 | C12 | C20 | 30.6° | 0.0° |
| C11 | N3 | C14 | N4 | 0.3° | 0.1° |
| C11 | N3 | C14 | H14 | 179.8° | 180.0° |
| N3 | C11 | C15 | N4 | 1.1° | 0.0° |
| N3 | C11 | C15 | H15 | 178.8° | 179.9° |
| C15 | C11 | N3 | C12 | 179.3° | 180.0° |
| C15 | C11 | N3 | C14 | 0.8° | 0.1° |
| C11 | C15 | N4 | C14 | 1.0° | 0.1° |
| C11 | C15 | N4 | H15 | 180.0° | 179.9° |
| H11 | C11 | N3 | C12 | 0.7° | 0.0° |
| H11 | C11 | N3 | C14 | 179.2° | 180.0° |
| H11 | C11 | C15 | N4 | 178.9° | 180.0° |
| H11 | C11 | C15 | H15 | 1.1° | 0.1° |
| C13 | C12 | N3 | C20 | 179.3° | 180.0° |
| C12 | C13 | C16 | H13 | 180.0° | 180.0° |
| C13 | C12 | N3 | C14 | 31.6° | 0.0° |
| C12 | C13 | C16 | N6 | 179.8° | 180.0° |
| C12 | C13 | C16 | C18 | 0.2° | 0.0° |
| C13 | C12 | C20 | C19 | 2.1° | 0.1° |
| C13 | C12 | C20 | H20 | 177.9° | 180.0° |
| N3 | C12 | C13 | C16 | 178.2° | 180.0° |
| N3 | C12 | C13 | H13 | 1.8° | 0.0° |
| C12 | N3 | C14 | N4 | 178.8° | 180.0° |
| C12 | N3 | C14 | H14 | 1.2° | 0.1° |
| N3 | C12 | C20 | C19 | 177.2° | 180.0° |
| N3 | C12 | C20 | H20 | 2.8° | 0.1° |
| C20 | C12 | C13 | C16 | 1.1° | 0.0° |
| C20 | C12 | C13 | H13 | 178.9° | 180.0° |
| C20 | C12 | N3 | C14 | 147.7° | 180.0° |
| C12 | C20 | C19 | C18 | 2.0° | 0.0° |
| C12 | C20 | C19 | H20 | 180.0° | 179.9° |
| C12 | C20 | C19 | C21 | 179.3° | 180.0° |
| C13 | C16 | N6 | C18 | 180.0° | 179.9° |
| C13 | C16 | C18 | N5 | 178.5° | 180.0° |
| C13 | C16 | N6 | C17 | 178.6° | 180.0° |
| C13 | C16 | C18 | C19 | 0.3° | 0.0° |
| H13 | C13 | C16 | N6 | 0.2° | 0.1° |
| H13 | C13 | C16 | C18 | 179.8° | 180.0° |
| N3 | C14 | N4 | H14 | 180.0° | 179.9° |
| N3 | C14 | N4 | C15 | 0.5° | 0.1° |
| C14 | N4 | C15 | H15 | 179.0° | 180.0° |
| H14 | C14 | N4 | C15 | 179.5° | 180.0° |
| C16 | N6 | C17 | N5 | 4.1° | 0.0° |
| N6 | C16 | C18 | N5 | 1.5° | 0.0° |
| N6 | C16 | C18 | C19 | 179.6° | 180.0° |
| C16 | C18 | N5 | C17 | 4.2° | 0.0° |
| C16 | C18 | N5 | C19 | 178.7° | 180.0° |
| C16 | C18 | N5 | HN5 | 175.8° | 180.0° |
| C18 | C16 | N6 | C17 | 1.4° | 0.0° |
| C16 | C18 | C19 | C20 | 0.7° | 0.0° |
| C16 | C18 | C19 | C21 | 179.5° | 180.0° |
| C17 | N5 | C18 | HN5 | 180.0° | 179.9° |
| C17 | N5 | C18 | C19 | 177.2° | 180.0° |
| C18 | N5 | C17 | N6 | 5.0° | 0.0° |
| N5 | C18 | C19 | C20 | 179.3° | 180.0° |
| N5 | C18 | C19 | C21 | 1.9° | 0.0° |
| HN5 | N5 | C17 | N6 | 175.0° | 179.9° |
| HN5 | N5 | C18 | C19 | 2.8° | 0.0° |
| C18 | C19 | C20 | C21 | 178.7° | 180.0° |
| C18 | C19 | C20 | H20 | 178.0° | 179.9° |
| C18 | C19 | C21 | H211 | 158.6° | 17.2° |
| C18 | C19 | C21 | H212 | 81.4° | 103.4° |
| C18 | C19 | C21 | H213 | 38.6° | 137.6° |
| C20 | C19 | C21 | H211 | 20.2° | 162.9° |
| C20 | C19 | C21 | H212 | 99.7° | 76.6° |
| C20 | C19 | C21 | H213 | 140.2° | 42.4° |
| C21 | C19 | C20 | H20 | 0.7° | 0.1° |
| C19 | C21 | H211 | H212 | 120.0° | 122.2° |
| C19 | C21 | H211 | H213 | 120.0° | 122.1° |
| C19 | C21 | H212 | H213 | 120.0° | 121.6° |
| H211 | C21 | H212 | H213 | 120.0° | 116.7° |
