MBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | O1 | sing | 1.43Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| O1 | C5 | sing | 1.43Å | 1.43Å | |
| N5 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.49Å | |
| C2 | C6 | sing | 1.53Å | 1.53Å | |
| C11 | N6 | sing | 1.32Å | 1.36Å | Aromatic |
| O | C1 | doub | 1.22Å | 1.22Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| N1 | C7 | sing | 1.38Å | 1.39Å | |
| C10 | N4 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.35Å | Aromatic |
| N4 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.38Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C17 | sing | 1.39Å | 1.39Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N6 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| C8 | N3 | sing | 1.39Å | 1.39Å | |
| C8 | N7 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.37Å | |
| C9 | C14 | sing | 1.41Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | O1 | 111.8° | 109.5° |
| C4 | C3 | C2 | 106.4° | 109.2° |
| C4 | C3 | H2 | 110.2° | 109.5° |
| C4 | C3 | H3 | 110.2° | 109.6° |
| C3 | C4 | H15 | 108.9° | 109.5° |
| C3 | C4 | H16 | 108.9° | 109.4° |
| C4 | O1 | C5 | 111.7° | 114.1° |
| O1 | C4 | H15 | 108.9° | 109.5° |
| O1 | C4 | H16 | 108.9° | 109.4° |
| C3 | C2 | N1 | 113.1° | 109.6° |
| C3 | C2 | C6 | 111.8° | 109.0° |
| C3 | C2 | H1 | 106.0° | 109.6° |
| C2 | C3 | H2 | 110.2° | 109.5° |
| C2 | C3 | H3 | 110.2° | 109.5° |
| O1 | C5 | C6 | 111.7° | 109.4° |
| O1 | C5 | H13 | 108.9° | 109.4° |
| O1 | C5 | H14 | 108.9° | 109.5° |
| C11 | N5 | N4 | 101.8° | 107.1° |
| N5 | C11 | N6 | 117.4° | 109.6° |
| N5 | C11 | H5 | 121.3° | 125.2° |
| N5 | N4 | C10 | 127.1° | 133.2° |
| N5 | N4 | C12 | 108.7° | 106.2° |
| N1 | C2 | C6 | 113.0° | 109.6° |
| C2 | N1 | C1 | 123.4° | 125.7° |
| C2 | N1 | C7 | 126.9° | 125.7° |
| N1 | C2 | H1 | 106.4° | 109.5° |
| C2 | C6 | C5 | 109.0° | 109.2° |
| C6 | C2 | H1 | 106.0° | 109.5° |
| C2 | C6 | H11 | 109.6° | 109.5° |
| C2 | C6 | H12 | 109.6° | 109.5° |
| C11 | N6 | C12 | 101.3° | 109.6° |
| N6 | C11 | H5 | 121.3° | 125.2° |
| O | C1 | N1 | 126.8° | 125.2° |
| O | C1 | N | 126.6° | 125.1° |
| C1 | N1 | C7 | 109.5° | 108.6° |
| N1 | C1 | N | 106.6° | 109.7° |
| N1 | C7 | N2 | 129.9° | 134.2° |
| N1 | C7 | C17 | 107.4° | 106.8° |
| N4 | C10 | C9 | 117.6° | 120.5° |
| C10 | N4 | C12 | 124.2° | 120.6° |
| N4 | C10 | H4 | 121.2° | 119.7° |
| C10 | C9 | N3 | 121.4° | 120.0° |
| C10 | C9 | C14 | 121.8° | 120.1° |
| C9 | C10 | H4 | 121.2° | 119.8° |
| N4 | C12 | N6 | 110.8° | 107.4° |
| N4 | C12 | C13 | 118.6° | 119.9° |
| C1 | N | C17 | 109.9° | 108.0° |
| C1 | N | C | 124.0° | 126.0° |
| C5 | C6 | H11 | 109.6° | 109.5° |
| C5 | C6 | H12 | 109.6° | 109.6° |
| C6 | C5 | H13 | 108.9° | 109.5° |
| C6 | C5 | H14 | 108.9° | 109.5° |
| N2 | C7 | C17 | 122.7° | 119.0° |
| C7 | N2 | C8 | 116.3° | 120.4° |
| C7 | C17 | N | 106.6° | 106.8° |
| C7 | C17 | C16 | 115.5° | 118.8° |
| N2 | C8 | N3 | 116.0° | 119.1° |
| N2 | C8 | N7 | 126.4° | 122.0° |
| C17 | N | C | 126.1° | 126.0° |
| N | C17 | C16 | 137.9° | 134.4° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.5° |
| C17 | C16 | N7 | 123.4° | 118.8° |
| C17 | C16 | H10 | 118.3° | 120.6° |
| N6 | C12 | C13 | 130.6° | 132.7° |
| N3 | C8 | N7 | 117.5° | 119.0° |
| C8 | N3 | C9 | 126.2° | 120.0° |
| C8 | N3 | H20 | 116.9° | 119.9° |
| C8 | N7 | C16 | 115.7° | 121.0° |
| N3 | C9 | C14 | 116.9° | 119.9° |
| C9 | N3 | H20 | 116.9° | 120.1° |
| C9 | C14 | C13 | 117.6° | 119.6° |
| C9 | C14 | C15 | 120.5° | 120.2° |
| C12 | C13 | C14 | 120.2° | 119.4° |
| C12 | C13 | H6 | 119.9° | 120.4° |
| N7 | C16 | H10 | 118.3° | 120.6° |
| C13 | C14 | C15 | 121.9° | 120.3° |
| C14 | C13 | H6 | 119.9° | 120.3° |
| C14 | C15 | H7 | 109.5° | 109.4° |
| C14 | C15 | H8 | 109.4° | 109.5° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.6° |
| H15 | C4 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | O1 | H15 | 120.4° | 120.1° |
| C3 | C4 | O1 | H16 | 120.4° | 119.9° |
| C4 | C3 | C2 | H2 | 119.5° | 119.9° |
| C4 | C3 | C2 | H3 | 119.5° | 120.0° |
| C3 | C4 | O1 | C5 | 61.9° | 61.1° |
| C4 | C3 | C2 | N1 | 174.8° | 176.8° |
| C4 | C3 | C2 | C6 | 56.4° | 56.9° |
| C4 | C3 | C2 | H1 | 58.6° | 63.0° |
| C4 | C3 | H2 | H3 | 121.4° | 120.2° |
| C3 | C4 | H15 | H16 | 119.0° | 120.0° |
| O1 | C4 | C3 | C2 | 59.1° | 57.5° |
| C4 | O1 | C5 | C6 | 58.8° | 61.1° |
| O1 | C4 | C3 | H2 | 178.6° | 62.3° |
| O1 | C4 | C3 | H3 | 60.4° | 177.5° |
| C4 | O1 | C5 | H13 | 179.1° | 58.9° |
| C4 | O1 | C5 | H14 | 61.6° | 178.9° |
| O1 | C4 | H15 | H16 | 118.9° | 120.0° |
| C3 | C2 | N1 | C6 | 128.2° | 119.6° |
| C3 | C2 | N1 | H1 | 116.0° | 120.2° |
| C3 | C2 | C6 | H1 | 115.0° | 119.9° |
| C3 | C2 | N1 | C1 | 124.1° | 59.5° |
| C3 | C2 | N1 | C7 | 60.7° | 120.4° |
| C3 | C2 | C6 | C5 | 55.0° | 57.0° |
| C2 | C3 | H2 | H3 | 121.4° | 120.1° |
| C3 | C2 | C6 | H11 | 175.0° | 176.9° |
| C3 | C2 | C6 | H12 | 64.9° | 63.0° |
| C2 | C3 | C4 | H15 | 179.4° | 177.6° |
| C2 | C3 | C4 | H16 | 61.2° | 62.4° |
| O1 | C5 | C6 | C2 | 54.7° | 57.6° |
| O1 | C5 | C6 | H13 | 120.3° | 119.9° |
| O1 | C5 | C6 | H14 | 120.4° | 119.9° |
| O1 | C5 | C6 | H11 | 174.6° | 177.5° |
| O1 | C5 | C6 | H12 | 65.2° | 62.4° |
| O1 | C5 | H13 | H14 | 119.0° | 120.0° |
| C5 | O1 | C4 | H15 | 177.7° | 178.8° |
| C5 | O1 | C4 | H16 | 58.4° | 58.8° |
| N5 | C11 | N6 | H5 | 180.0° | 179.9° |
| C11 | N5 | N4 | C10 | 179.9° | 180.0° |
| C11 | N5 | N4 | C12 | 0.0° | 0.0° |
| N5 | C11 | N6 | C12 | 0.1° | 0.0° |
| N4 | N5 | C11 | N6 | 0.1° | 0.0° |
| N5 | N4 | C10 | C12 | 179.8° | 179.9° |
| N5 | N4 | C10 | C9 | 179.9° | 179.9° |
| N5 | N4 | C12 | N6 | 0.1° | 0.0° |
| N5 | N4 | C12 | C13 | 179.8° | 180.0° |
| N5 | N4 | C10 | H4 | 0.0° | 0.1° |
| N4 | N5 | C11 | H5 | 179.9° | 179.9° |
| N1 | C2 | C6 | H1 | 116.1° | 120.2° |
| C2 | N1 | C1 | O | 3.8° | 0.1° |
| C2 | N1 | C1 | C7 | 176.0° | 179.9° |
| C2 | N1 | C1 | N | 176.1° | 180.0° |
| N1 | C2 | C6 | C5 | 176.1° | 176.9° |
| C2 | N1 | C7 | N2 | 4.0° | 0.2° |
| C2 | N1 | C7 | C17 | 176.0° | 179.8° |
| N1 | C2 | C3 | H2 | 55.2° | 57.0° |
| N1 | C2 | C3 | H3 | 65.7° | 63.1° |
| N1 | C2 | C6 | H11 | 56.2° | 63.2° |
| N1 | C2 | C6 | H12 | 64.0° | 56.9° |
| C6 | C2 | N1 | C1 | 107.8° | 60.1° |
| C6 | C2 | N1 | C7 | 67.5° | 120.0° |
| C2 | C6 | C5 | H11 | 119.9° | 119.9° |
| C2 | C6 | C5 | H12 | 119.9° | 120.0° |
| C6 | C2 | C3 | H2 | 175.9° | 62.9° |
| C6 | C2 | C3 | H3 | 63.1° | 177.0° |
| C2 | C6 | H11 | H12 | 120.2° | 120.1° |
| C2 | C6 | C5 | H13 | 175.0° | 62.3° |
| C2 | C6 | C5 | H14 | 65.6° | 177.6° |
| C11 | N6 | C12 | N4 | 0.2° | 0.0° |
| C11 | N6 | C12 | C13 | 179.8° | 180.0° |
| O | C1 | N1 | N | 179.9° | 179.8° |
| O | C1 | N1 | C7 | 179.8° | 179.8° |
| O | C1 | N | C17 | 179.9° | 180.0° |
| O | C1 | N | C | 0.3° | 0.2° |
| C1 | N1 | C7 | N2 | 179.8° | 179.8° |
| C1 | N1 | C7 | C17 | 0.1° | 0.3° |
| N1 | C1 | N | C17 | 0.0° | 0.2° |
| N1 | C1 | N | C | 179.8° | 179.7° |
| C1 | N1 | C2 | H1 | 8.1° | 179.7° |
| C7 | N1 | C1 | N | 0.1° | 0.1° |
| N1 | C7 | N2 | C17 | 179.9° | 179.5° |
| N1 | C7 | N2 | C8 | 179.8° | 179.4° |
| N1 | C7 | C17 | N | 0.1° | 0.4° |
| N1 | C7 | C17 | C16 | 179.8° | 179.6° |
| C7 | N1 | C2 | H1 | 176.6° | 0.2° |
| N4 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | N4 | C12 | N6 | 180.0° | 180.0° |
| N4 | C10 | C9 | N3 | 179.8° | 180.0° |
| N4 | C10 | C9 | C14 | 0.1° | 0.0° |
| C10 | N4 | C12 | C13 | 0.3° | 0.0° |
| C9 | C10 | N4 | C12 | 0.2° | 0.0° |
| C10 | C9 | N3 | C8 | 59.3° | 119.3° |
| C10 | C9 | N3 | C14 | 179.7° | 179.9° |
| C10 | C9 | C14 | C13 | 0.0° | 0.0° |
| C10 | C9 | C14 | C15 | 179.9° | 180.0° |
| C10 | C9 | N3 | H20 | 120.7° | 60.6° |
| N4 | C12 | N6 | C13 | 179.6° | 180.0° |
| N4 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | N4 | C10 | H4 | 179.8° | 180.0° |
| N4 | C12 | C13 | H6 | 179.7° | 180.0° |
| C1 | N | C17 | C7 | 0.1° | 0.3° |
| C1 | N | C17 | C | 179.8° | 179.9° |
| C1 | N | C17 | C16 | 179.9° | 179.6° |
| C1 | N | C | H17 | 180.0° | 0.1° |
| C1 | N | C | H18 | 60.0° | 120.1° |
| C1 | N | C | H19 | 60.0° | 119.9° |
| C5 | C6 | C2 | H1 | 60.0° | 62.9° |
| C5 | C6 | H11 | H12 | 120.2° | 120.2° |
| C6 | C5 | H13 | H14 | 119.0° | 120.1° |
| N2 | C7 | C17 | N | 179.8° | 180.0° |
| N2 | C7 | C17 | C16 | 0.2° | 0.1° |
| C7 | N2 | C8 | N3 | 179.7° | 180.0° |
| C7 | N2 | C8 | N7 | 0.1° | 0.1° |
| C17 | C7 | N2 | C8 | 0.2° | 0.1° |
| C7 | C17 | N | C16 | 179.9° | 179.9° |
| C7 | C17 | N | C | 179.9° | 179.5° |
| C7 | C17 | C16 | N7 | 0.0° | 0.1° |
| C7 | C17 | C16 | H10 | 180.0° | 180.0° |
| N2 | C8 | N3 | N7 | 179.8° | 179.9° |
| N2 | C8 | N3 | C9 | 16.9° | 175.1° |
| N2 | C8 | N7 | C16 | 0.1° | 0.1° |
| N2 | C8 | N3 | H20 | 163.1° | 5.0° |
| N | C17 | C16 | N7 | 180.0° | 180.0° |
| N | C17 | C16 | H10 | 0.0° | 0.1° |
| C17 | N | C | H17 | 0.2° | 179.9° |
| C17 | N | C | H18 | 120.3° | 60.1° |
| C17 | N | C | H19 | 119.8° | 59.9° |
| C | N | C17 | C16 | 0.1° | 0.6° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 120.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| C17 | C16 | N7 | C8 | 0.1° | 0.1° |
| C17 | C16 | N7 | H10 | 180.0° | 179.9° |
| N6 | C12 | C13 | C14 | 179.9° | 179.9° |
| C12 | N6 | C11 | H5 | 179.8° | 180.0° |
| N6 | C12 | C13 | H6 | 0.1° | 0.1° |
| C8 | N3 | C9 | H20 | 180.0° | 179.9° |
| C8 | N3 | C9 | C14 | 120.5° | 60.8° |
| N3 | C8 | N7 | C16 | 179.9° | 180.0° |
| N7 | C8 | N3 | C9 | 163.3° | 4.8° |
| C8 | N7 | C16 | H10 | 179.9° | 180.0° |
| N7 | C8 | N3 | H20 | 16.7° | 175.2° |
| N3 | C9 | C14 | C13 | 179.8° | 179.9° |
| N3 | C9 | C14 | C15 | 0.2° | 0.0° |
| N3 | C9 | C10 | H4 | 0.2° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C9 | C14 | C13 | C15 | 180.0° | 179.9° |
| C14 | C9 | C10 | H4 | 180.0° | 180.0° |
| C9 | C14 | C13 | H6 | 179.9° | 179.9° |
| C9 | C14 | C15 | H7 | 90.0° | 90.0° |
| C9 | C14 | C15 | H8 | 150.0° | 150.0° |
| C9 | C14 | C15 | H9 | 30.0° | 30.0° |
| C14 | C9 | N3 | H20 | 59.5° | 119.3° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C13 | C14 | C15 | H7 | 90.0° | 90.0° |
| C13 | C14 | C15 | H8 | 30.0° | 30.0° |
| C13 | C14 | C15 | H9 | 150.0° | 149.9° |
| C15 | C14 | C13 | H6 | 0.2° | 0.1° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 60.9° | 177.2° |
| H1 | C2 | C3 | H3 | 178.1° | 57.1° |
| H1 | C2 | C6 | H11 | 60.0° | 56.9° |
| H1 | C2 | C6 | H12 | 179.9° | 177.0° |
| H2 | C3 | C4 | H15 | 61.0° | 57.8° |
| H2 | C3 | C4 | H16 | 58.3° | 177.8° |
| H3 | C3 | C4 | H15 | 59.9° | 62.4° |
| H3 | C3 | C4 | H16 | 179.2° | 57.6° |
| H7 | C15 | H8 | H9 | 120.0° | 120.1° |
| H11 | C6 | C5 | H13 | 65.1° | 57.6° |
| H11 | C6 | C5 | H14 | 54.3° | 62.5° |
| H12 | C6 | C5 | H13 | 55.1° | 177.7° |
| H12 | C6 | C5 | H14 | 174.5° | 57.6° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
