MWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C17 | N4 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| C16 | N3 | sing | 1.47Å | 1.47Å | |
| C18 | N5 | sing | 1.47Å | 1.47Å | |
| C15 | N2 | sing | 1.47Å | 1.45Å | |
| N4 | C14 | doub | 1.29Å | 1.32Å | |
| N3 | C13 | doub | 1.29Å | 1.34Å | |
| N5 | C14 | sing | 1.37Å | 1.37Å | |
| C14 | N6 | sing | 1.38Å | 1.41Å | |
| N2 | C13 | sing | 1.37Å | 1.32Å | |
| C3 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N7 | sing | 1.38Å | 1.35Å | |
| C6 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C1 | sing | 1.40Å | 1.41Å | |
| C10 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N7 | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.40Å | |
| C2 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.40Å | |
| C9 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N4 | 102.9° | 104.0° |
| C17 | C18 | N5 | 102.6° | 103.3° |
| C18 | C17 | H21 | 111.1° | 110.5° |
| C18 | C17 | H22 | 111.1° | 110.6° |
| C17 | C18 | H23 | 111.1° | 110.6° |
| C17 | C18 | H24 | 111.2° | 110.7° |
| C17 | N4 | C14 | 112.4° | 110.1° |
| N4 | C17 | H21 | 111.1° | 110.5° |
| N4 | C17 | H22 | 111.1° | 110.5° |
| C15 | C16 | N3 | 103.2° | 104.0° |
| C16 | C15 | N2 | 102.6° | 103.3° |
| C16 | C15 | H19 | 111.2° | 110.7° |
| C15 | C16 | H20 | 111.0° | 110.5° |
| C16 | C15 | H11 | 111.2° | 110.7° |
| C15 | C16 | H12 | 111.0° | 110.5° |
| C16 | N3 | C13 | 110.5° | 110.1° |
| N3 | C16 | H20 | 111.0° | 110.5° |
| N3 | C16 | H12 | 111.0° | 110.6° |
| C18 | N5 | C14 | 110.9° | 108.4° |
| C18 | N5 | H15 | 124.6° | 125.8° |
| N5 | C18 | H23 | 111.2° | 110.7° |
| N5 | C18 | H24 | 111.1° | 110.7° |
| C15 | N2 | C13 | 112.3° | 108.4° |
| C15 | N2 | H10 | 123.8° | 125.8° |
| N2 | C15 | H19 | 111.2° | 110.6° |
| N2 | C15 | H11 | 111.2° | 110.7° |
| N4 | C14 | N5 | 108.7° | 114.3° |
| N4 | C14 | N6 | 126.6° | 122.9° |
| N3 | C13 | N2 | 110.7° | 114.3° |
| N3 | C13 | N7 | 124.4° | 122.8° |
| N5 | C14 | N6 | 117.0° | 122.8° |
| C14 | N5 | H15 | 124.5° | 125.9° |
| C14 | N6 | C1 | 122.7° | 120.0° |
| C14 | N6 | H17 | 118.6° | 120.0° |
| N2 | C13 | N7 | 124.8° | 122.9° |
| C13 | N2 | H10 | 123.9° | 125.8° |
| C6 | C3 | C1 | 120.6° | 120.0° |
| C3 | C6 | C2 | 120.4° | 120.0° |
| C6 | C3 | H1 | 119.7° | 120.0° |
| C3 | C6 | H4 | 119.8° | 120.0° |
| C3 | C1 | N6 | 126.0° | 120.0° |
| C3 | C1 | C4 | 119.1° | 120.1° |
| C1 | C3 | H1 | 119.7° | 120.1° |
| C13 | N7 | C11 | 126.8° | 120.0° |
| C13 | N7 | H18 | 116.6° | 120.0° |
| C6 | C2 | N1 | 126.5° | 120.0° |
| C6 | C2 | C5 | 119.3° | 120.0° |
| C2 | C6 | H4 | 119.8° | 120.0° |
| N6 | C1 | C4 | 114.9° | 120.0° |
| C1 | N6 | H17 | 118.7° | 120.0° |
| C7 | C10 | C11 | 120.5° | 120.0° |
| C10 | C7 | C9 | 120.2° | 120.0° |
| C10 | C7 | H5 | 119.9° | 120.0° |
| C7 | C10 | H7 | 119.7° | 120.0° |
| C10 | C11 | N7 | 123.5° | 120.0° |
| C10 | C11 | C8 | 119.1° | 120.0° |
| C11 | C10 | H7 | 119.8° | 120.0° |
| C1 | C4 | C5 | 120.4° | 120.0° |
| C1 | C4 | H2 | 119.8° | 120.0° |
| C7 | C9 | N1 | 125.5° | 120.0° |
| C7 | C9 | C12 | 119.4° | 120.0° |
| C9 | C7 | H5 | 119.9° | 120.0° |
| N7 | C11 | C8 | 117.2° | 120.0° |
| C11 | N7 | H18 | 116.6° | 120.0° |
| C11 | C8 | C12 | 120.4° | 120.0° |
| C11 | C8 | H6 | 119.8° | 120.0° |
| N1 | C2 | C5 | 114.1° | 120.0° |
| C2 | N1 | C9 | 131.6° | 120.0° |
| C2 | N1 | H9 | 114.2° | 120.0° |
| C2 | C5 | C4 | 120.2° | 120.0° |
| C2 | C5 | H3 | 119.9° | 120.0° |
| N1 | C9 | C12 | 114.9° | 120.0° |
| C9 | N1 | H9 | 114.2° | 120.0° |
| C9 | C12 | C8 | 120.3° | 120.0° |
| C9 | C12 | H8 | 119.8° | 120.0° |
| C5 | C4 | H2 | 119.8° | 120.0° |
| C4 | C5 | H3 | 119.9° | 120.0° |
| C12 | C8 | H6 | 119.8° | 120.0° |
| C8 | C12 | H8 | 119.8° | 120.0° |
| H19 | C15 | H11 | 109.5° | 110.6° |
| H20 | C16 | H12 | 109.5° | 110.6° |
| H21 | C17 | H22 | 109.5° | 110.6° |
| H23 | C18 | H24 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N4 | H21 | 118.9° | 118.6° |
| C18 | C17 | N4 | H22 | 119.0° | 118.7° |
| C17 | C18 | N5 | H23 | 118.9° | 118.4° |
| C17 | C18 | N5 | H24 | 118.9° | 118.5° |
| C18 | C17 | N4 | C14 | 13.0° | 0.1° |
| C17 | C18 | N5 | C14 | 4.9° | 0.2° |
| C17 | C18 | N5 | H15 | 175.1° | 179.8° |
| C18 | C17 | H21 | H22 | 123.1° | 122.8° |
| C17 | C18 | H23 | H24 | 123.2° | 123.1° |
| N4 | C17 | C18 | N5 | 4.4° | 0.1° |
| C17 | N4 | C14 | N5 | 16.8° | 0.2° |
| C17 | N4 | C14 | N6 | 164.7° | 180.0° |
| N4 | C17 | H21 | H22 | 123.0° | 122.7° |
| N4 | C17 | C18 | H23 | 123.3° | 118.5° |
| N4 | C17 | C18 | H24 | 114.5° | 118.4° |
| C15 | C16 | N3 | H20 | 119.0° | 118.6° |
| C15 | C16 | N3 | H12 | 119.0° | 118.7° |
| C16 | C15 | N2 | H19 | 118.9° | 118.5° |
| C16 | C15 | N2 | H11 | 118.9° | 118.5° |
| C15 | C16 | N3 | C13 | 5.1° | 0.2° |
| C16 | C15 | N2 | C13 | 7.4° | 0.1° |
| C16 | C15 | N2 | H10 | 172.6° | 179.8° |
| C16 | C15 | H19 | H11 | 123.2° | 123.1° |
| C15 | C16 | H20 | H12 | 122.9° | 122.7° |
| N3 | C16 | C15 | N2 | 7.1° | 0.1° |
| C16 | N3 | C13 | N2 | 0.7° | 0.3° |
| C16 | N3 | C13 | N7 | 178.2° | 180.0° |
| N3 | C16 | C15 | H19 | 126.0° | 118.5° |
| N3 | C16 | H20 | H12 | 122.9° | 122.7° |
| N3 | C16 | C15 | H11 | 111.8° | 118.5° |
| C18 | N5 | C14 | N4 | 13.4° | 0.2° |
| C18 | N5 | C14 | H15 | 180.0° | 180.0° |
| C18 | N5 | C14 | N6 | 164.8° | 180.0° |
| N5 | C18 | C17 | H21 | 123.3° | 118.6° |
| N5 | C18 | C17 | H22 | 114.6° | 118.6° |
| N5 | C18 | H23 | H24 | 123.2° | 123.1° |
| C15 | N2 | C13 | N3 | 4.6° | 0.2° |
| C15 | N2 | C13 | H10 | 180.0° | 179.9° |
| C15 | N2 | C13 | N7 | 172.9° | 180.0° |
| N2 | C15 | H19 | H11 | 123.2° | 123.1° |
| N2 | C15 | C16 | H20 | 126.0° | 118.7° |
| N2 | C15 | C16 | H12 | 112.0° | 118.6° |
| N4 | C14 | N5 | N6 | 151.4° | 179.8° |
| N4 | C14 | N6 | C1 | 37.9° | 5.0° |
| N4 | C14 | N5 | H15 | 166.7° | 179.7° |
| N4 | C14 | N6 | H17 | 142.1° | 174.9° |
| C14 | N4 | C17 | H21 | 132.0° | 118.5° |
| C14 | N4 | C17 | H22 | 105.9° | 118.8° |
| N3 | C13 | N2 | N7 | 177.5° | 179.7° |
| N3 | C13 | N7 | C11 | 13.9° | 5.4° |
| N3 | C13 | N2 | H10 | 175.4° | 179.7° |
| N3 | C13 | N7 | H18 | 166.1° | 174.5° |
| C13 | N3 | C16 | H20 | 124.1° | 118.8° |
| C13 | N3 | C16 | H12 | 113.9° | 118.5° |
| N5 | C14 | N6 | C1 | 176.5° | 175.2° |
| N5 | C14 | N6 | H17 | 3.5° | 4.9° |
| C14 | N5 | C18 | H23 | 114.0° | 118.6° |
| C14 | N5 | C18 | H24 | 123.8° | 118.3° |
| C14 | N6 | C1 | C3 | 22.0° | 149.2° |
| C14 | N6 | C1 | H17 | 180.0° | 179.9° |
| C14 | N6 | C1 | C4 | 160.3° | 30.6° |
| N6 | C14 | N5 | H15 | 15.3° | 0.1° |
| N2 | C13 | N7 | C11 | 169.0° | 174.3° |
| N2 | C13 | N7 | H18 | 11.0° | 5.8° |
| C13 | N2 | C15 | H19 | 126.2° | 118.4° |
| C13 | N2 | C15 | H11 | 111.5° | 118.6° |
| C6 | C3 | C1 | H1 | 180.0° | 179.9° |
| C3 | C6 | C2 | H4 | 180.0° | 179.9° |
| C6 | C3 | C1 | N6 | 177.0° | 179.8° |
| C6 | C3 | C1 | C4 | 0.7° | 0.0° |
| C3 | C6 | C2 | N1 | 177.7° | 179.9° |
| C3 | C6 | C2 | C5 | 0.1° | 0.0° |
| C1 | C3 | C6 | C2 | 0.7° | 0.1° |
| C3 | C1 | N6 | C4 | 177.7° | 179.8° |
| C3 | C1 | C4 | C5 | 0.0° | 0.0° |
| C3 | C1 | C4 | H2 | 180.0° | 180.0° |
| C1 | C3 | C6 | H4 | 179.3° | 179.9° |
| C3 | C1 | N6 | H17 | 158.0° | 30.8° |
| C13 | N7 | C11 | C10 | 52.2° | 30.7° |
| C13 | N7 | C11 | H18 | 180.0° | 180.0° |
| C13 | N7 | C11 | C8 | 133.3° | 149.3° |
| N7 | C13 | N2 | H10 | 7.1° | 0.0° |
| C6 | C2 | N1 | C5 | 177.9° | 180.0° |
| C6 | C2 | N1 | C9 | 10.9° | 150.8° |
| C6 | C2 | C5 | C4 | 0.6° | 0.0° |
| C2 | C6 | C3 | H1 | 179.3° | 180.0° |
| C6 | C2 | C5 | H3 | 179.4° | 180.0° |
| C6 | C2 | N1 | H9 | 169.1° | 29.2° |
| N6 | C1 | C4 | C5 | 177.9° | 179.7° |
| N6 | C1 | C3 | H1 | 3.0° | 0.3° |
| N6 | C1 | C4 | H2 | 2.1° | 0.3° |
| C7 | C10 | C11 | H7 | 180.0° | 179.9° |
| C10 | C7 | C9 | H5 | 180.0° | 179.7° |
| C7 | C10 | C11 | N7 | 173.7° | 180.0° |
| C7 | C10 | C11 | C8 | 0.8° | 0.1° |
| C10 | C7 | C9 | N1 | 174.1° | 179.8° |
| C10 | C7 | C9 | C12 | 1.1° | 0.3° |
| C11 | C10 | C7 | C9 | 0.3° | 0.0° |
| C10 | C11 | N7 | C8 | 174.5° | 180.0° |
| C10 | C11 | C8 | C12 | 0.1° | 0.3° |
| C11 | C10 | C7 | H5 | 179.7° | 179.8° |
| C10 | C11 | C8 | H6 | 179.9° | 179.8° |
| C10 | C11 | N7 | H18 | 127.8° | 149.3° |
| C1 | C4 | C5 | C2 | 0.6° | 0.0° |
| C1 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C1 | C3 | H1 | 179.3° | 180.0° |
| C1 | C4 | C5 | H3 | 179.4° | 180.0° |
| C4 | C1 | N6 | H17 | 19.7° | 149.5° |
| C7 | C9 | N1 | C2 | 22.7° | 150.9° |
| C7 | C9 | N1 | C12 | 175.3° | 180.0° |
| C7 | C9 | C12 | C8 | 2.0° | 0.5° |
| C9 | C7 | C10 | H7 | 179.7° | 180.0° |
| C7 | C9 | C12 | H8 | 178.0° | 179.9° |
| C7 | C9 | N1 | H9 | 157.3° | 29.1° |
| N7 | C11 | C8 | C12 | 174.9° | 179.7° |
| N7 | C11 | C8 | H6 | 5.1° | 0.3° |
| N7 | C11 | C10 | H7 | 6.3° | 0.1° |
| C11 | C8 | C12 | C9 | 1.5° | 0.6° |
| C11 | C8 | C12 | H6 | 180.0° | 179.4° |
| C8 | C11 | C10 | H7 | 179.3° | 180.0° |
| C11 | C8 | C12 | H8 | 178.5° | 180.0° |
| C8 | C11 | N7 | H18 | 46.7° | 30.6° |
| C2 | N1 | C9 | H9 | 180.0° | 180.0° |
| C2 | N1 | C9 | C12 | 161.9° | 29.1° |
| N1 | C2 | C5 | C4 | 178.6° | 180.0° |
| N1 | C2 | C5 | H3 | 1.4° | 0.0° |
| N1 | C2 | C6 | H4 | 2.3° | 0.0° |
| C5 | C2 | N1 | C9 | 167.0° | 29.2° |
| C2 | C5 | C4 | H3 | 180.0° | 180.0° |
| C2 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | C2 | C6 | H4 | 179.9° | 179.9° |
| C5 | C2 | N1 | H9 | 13.0° | 150.8° |
| N1 | C9 | C12 | C8 | 173.7° | 179.5° |
| N1 | C9 | C7 | H5 | 5.9° | 0.0° |
| N1 | C9 | C12 | H8 | 6.3° | 0.1° |
| C9 | C12 | C8 | H8 | 180.0° | 179.4° |
| C12 | C9 | C7 | H5 | 178.9° | 180.0° |
| C9 | C12 | C8 | H6 | 178.5° | 180.0° |
| C12 | C9 | N1 | H9 | 18.1° | 150.9° |
| H1 | C3 | C6 | H4 | 0.8° | 0.1° |
| H2 | C4 | C5 | H3 | 0.6° | 0.0° |
| H5 | C7 | C10 | H7 | 0.3° | 0.3° |
| H6 | C8 | C12 | H8 | 1.5° | 0.6° |
| H10 | N2 | C15 | H19 | 53.7° | 61.7° |
| H10 | N2 | C15 | H11 | 68.5° | 61.3° |
| H15 | N5 | C18 | H23 | 66.0° | 61.4° |
| H15 | N5 | C18 | H24 | 56.2° | 61.7° |
| H19 | C15 | C16 | H20 | 115.1° | 122.9° |
| H19 | C15 | C16 | H12 | 7.0° | 0.2° |
| H20 | C16 | C15 | H11 | 7.1° | 0.1° |
| H21 | C17 | C18 | H23 | 117.8° | 122.9° |
| H21 | C17 | C18 | H24 | 4.4° | 0.1° |
| H22 | C17 | C18 | H23 | 4.3° | 0.2° |
| H22 | C17 | C18 | H24 | 126.5° | 122.9° |
| H11 | C15 | C16 | H12 | 129.1° | 122.8° |
