EBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | N4 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| N4 | C10 | sing | 1.37Å | 1.34Å | |
| C10 | C11 | sing | 1.47Å | 1.39Å | |
| C10 | C9 | doub | 1.41Å | 1.39Å | |
| C11 | O4 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.49Å | 1.40Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C9 | sing | 1.37Å | 1.35Å | |
| N3 | C3 | sing | 1.40Å | 1.35Å | |
| C9 | C12 | sing | 1.47Å | 1.40Å | |
| C12 | O3 | doub | 1.22Å | 1.23Å | |
| C14 | O5 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | C19 | doub | 1.34Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N1 | doub | 1.31Å | 1.41Å | Aromatic |
| O5 | C17 | sing | 1.34Å | 1.31Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.23Å | |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.33Å | Aromatic |
| C1 | C6 | sing | 1.48Å | 1.41Å | |
| O2 | C6 | doub | 1.22Å | 1.23Å | |
| C18 | C20 | sing | 1.51Å | 1.56Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| N2 | C8 | sing | 1.46Å | 1.47Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C13 | 112.7° | 109.4° |
| C16 | C15 | H11 | 108.7° | 109.5° |
| C16 | C15 | H12 | 108.7° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | C13 | N4 | 112.7° | 109.5° |
| C15 | C13 | C14 | 107.9° | 109.5° |
| C15 | C13 | H10 | 107.4° | 109.5° |
| C13 | C15 | H11 | 108.7° | 109.4° |
| C13 | C15 | H12 | 108.7° | 109.4° |
| N4 | C13 | C14 | 112.9° | 109.5° |
| C13 | N4 | C10 | 117.3° | 120.0° |
| N4 | C13 | H10 | 108.2° | 109.4° |
| C13 | N4 | H26 | 107.5° | 120.0° |
| C13 | C14 | O5 | 122.9° | 125.8° |
| C13 | C14 | C19 | 127.7° | 125.8° |
| C14 | C13 | H10 | 107.4° | 109.4° |
| N4 | C10 | C11 | 137.6° | 134.3° |
| N4 | C10 | C9 | 132.3° | 134.2° |
| C10 | N4 | H26 | 107.4° | 120.0° |
| C11 | C10 | C9 | 90.0° | 91.6° |
| C10 | C11 | O4 | 134.4° | 135.8° |
| C10 | C11 | C12 | 90.3° | 88.5° |
| C10 | C9 | N3 | 130.0° | 134.3° |
| C10 | C9 | C12 | 90.0° | 91.5° |
| O4 | C11 | C12 | 135.1° | 135.7° |
| C11 | C12 | C9 | 89.6° | 88.4° |
| C11 | C12 | O3 | 134.0° | 135.8° |
| C3 | C4 | C5 | 119.1° | 119.4° |
| C4 | C3 | N3 | 124.7° | 120.9° |
| C4 | C3 | C2 | 119.6° | 118.3° |
| C3 | C4 | H1 | 120.5° | 120.3° |
| C4 | C5 | N1 | 120.2° | 121.2° |
| C5 | C4 | H1 | 120.4° | 120.3° |
| C4 | C5 | H2 | 119.9° | 119.4° |
| C9 | N3 | C3 | 126.4° | 120.0° |
| N3 | C9 | C12 | 139.8° | 134.2° |
| C9 | N3 | H25 | 116.8° | 119.9° |
| N3 | C3 | C2 | 114.9° | 120.8° |
| C3 | N3 | H25 | 116.8° | 120.1° |
| C9 | C12 | O3 | 136.4° | 135.8° |
| O5 | C14 | C19 | 109.3° | 108.4° |
| C14 | O5 | C17 | 107.4° | 109.5° |
| C14 | C19 | C18 | 105.6° | 106.8° |
| C14 | C19 | H17 | 127.2° | 126.6° |
| C3 | C2 | O1 | 119.7° | 120.6° |
| C3 | C2 | C1 | 119.9° | 118.8° |
| C5 | N1 | C1 | 120.8° | 121.9° |
| N1 | C5 | H2 | 119.9° | 119.5° |
| O5 | C17 | C18 | 108.1° | 108.4° |
| O5 | C17 | H16 | 126.0° | 125.8° |
| O1 | C2 | C1 | 120.3° | 120.6° |
| C2 | O1 | H3 | 109.5° | 114.0° |
| C2 | C1 | N1 | 120.0° | 120.5° |
| C2 | C1 | C6 | 121.3° | 119.8° |
| N1 | C1 | C6 | 118.6° | 119.7° |
| C19 | C18 | C17 | 109.6° | 106.9° |
| C19 | C18 | C20 | 128.7° | 126.6° |
| C18 | C19 | H17 | 127.2° | 126.6° |
| C17 | C18 | C20 | 121.8° | 126.6° |
| C18 | C17 | H16 | 125.9° | 125.8° |
| C1 | C6 | O2 | 118.7° | 120.0° |
| C1 | C6 | N2 | 119.0° | 120.0° |
| O2 | C6 | N2 | 122.3° | 120.0° |
| C18 | C20 | C21 | 112.3° | 109.5° |
| C18 | C20 | C22 | 114.4° | 109.5° |
| C18 | C20 | H18 | 105.8° | 109.5° |
| C6 | N2 | C7 | 122.0° | 120.0° |
| C6 | N2 | C8 | 118.2° | 120.0° |
| C21 | C20 | C22 | 111.4° | 109.5° |
| C21 | C20 | H18 | 106.1° | 109.5° |
| C20 | C21 | H19 | 109.5° | 109.5° |
| C20 | C21 | H20 | 109.5° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.4° |
| C22 | C20 | H18 | 106.0° | 109.4° |
| C20 | C22 | H22 | 109.5° | 109.5° |
| C20 | C22 | H23 | 109.5° | 109.5° |
| C20 | C22 | H24 | 109.5° | 109.5° |
| C7 | N2 | C8 | 119.8° | 120.0° |
| N2 | C7 | H4 | 109.5° | 109.4° |
| N2 | C7 | H5 | 109.5° | 109.5° |
| N2 | C7 | H6 | 109.4° | 109.5° |
| N2 | C8 | H7 | 109.5° | 109.5° |
| N2 | C8 | H8 | 109.5° | 109.5° |
| N2 | C8 | H9 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.6° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.4° | 109.5° |
| H20 | C21 | H21 | 109.4° | 109.4° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H24 | 109.5° | 109.5° |
| H23 | C22 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C13 | H11 | 120.5° | 120.0° |
| C16 | C15 | C13 | H12 | 120.5° | 119.9° |
| C16 | C15 | C13 | N4 | 47.7° | 65.0° |
| C16 | C15 | C13 | C14 | 173.1° | 175.0° |
| C16 | C15 | C13 | H10 | 71.4° | 55.0° |
| C16 | C15 | H11 | H12 | 118.5° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C15 | C13 | N4 | C14 | 122.6° | 120.0° |
| C15 | C13 | N4 | H10 | 118.6° | 120.0° |
| C15 | C13 | C14 | H10 | 115.5° | 120.0° |
| C15 | C13 | N4 | C10 | 126.2° | 85.0° |
| C15 | C13 | C14 | O5 | 53.9° | 80.0° |
| C15 | C13 | C14 | C19 | 124.3° | 100.3° |
| C13 | C15 | H11 | H12 | 118.5° | 120.0° |
| C13 | C15 | C16 | H13 | 180.0° | 60.0° |
| C13 | C15 | C16 | H14 | 60.0° | 60.0° |
| C13 | C15 | C16 | H15 | 60.0° | 180.0° |
| C15 | C13 | N4 | H26 | 5.1° | 95.0° |
| N4 | C13 | C14 | H10 | 119.2° | 119.9° |
| C13 | N4 | C10 | H26 | 121.1° | 180.0° |
| C13 | N4 | C10 | C11 | 11.7° | 0.0° |
| C13 | N4 | C10 | C9 | 170.1° | 179.9° |
| N4 | C13 | C14 | O5 | 179.2° | 40.0° |
| N4 | C13 | C14 | C19 | 1.0° | 139.7° |
| N4 | C13 | C15 | H11 | 72.8° | 175.0° |
| N4 | C13 | C15 | H12 | 168.2° | 54.9° |
| C14 | C13 | N4 | C10 | 111.2° | 155.0° |
| C13 | C14 | O5 | C19 | 178.5° | 179.7° |
| C13 | C14 | O5 | C17 | 179.4° | 180.0° |
| C13 | C14 | C19 | C18 | 179.2° | 180.0° |
| C14 | C13 | C15 | H11 | 52.6° | 55.0° |
| C14 | C13 | C15 | H12 | 66.4° | 65.1° |
| C13 | C14 | C19 | H17 | 0.8° | 0.1° |
| C14 | C13 | N4 | H26 | 127.7° | 25.0° |
| N4 | C10 | C11 | C9 | 178.6° | 179.9° |
| N4 | C10 | C11 | O4 | 5.9° | 0.1° |
| N4 | C10 | C11 | C12 | 179.7° | 179.8° |
| N4 | C10 | C9 | N3 | 4.0° | 0.1° |
| N4 | C10 | C9 | C12 | 179.8° | 179.8° |
| C10 | N4 | C13 | H10 | 7.6° | 35.0° |
| C10 | C11 | O4 | C12 | 172.1° | 179.6° |
| C11 | C10 | C9 | N3 | 174.8° | 180.0° |
| C11 | C10 | C9 | C12 | 1.0° | 0.3° |
| C10 | C11 | C12 | O3 | 177.5° | 179.8° |
| C11 | C10 | N4 | H26 | 109.4° | 180.0° |
| C9 | C10 | C11 | O4 | 175.5° | 180.0° |
| C10 | C9 | N3 | C12 | 173.5° | 179.6° |
| C10 | C9 | N3 | C3 | 175.2° | 174.5° |
| C10 | C9 | C12 | O3 | 177.5° | 179.8° |
| C10 | C9 | N3 | H25 | 4.7° | 5.6° |
| C9 | C10 | N4 | H26 | 68.8° | 0.1° |
| O4 | C11 | C12 | C9 | 175.4° | 180.0° |
| O4 | C11 | C12 | O3 | 3.1° | 0.1° |
| C11 | C12 | C9 | N3 | 174.0° | 180.0° |
| C11 | C12 | C9 | O3 | 178.5° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C4 | C3 | N3 | C9 | 54.4° | 34.6° |
| C4 | C3 | N3 | C2 | 169.2° | 179.9° |
| C3 | C4 | C5 | N1 | 5.3° | 0.2° |
| C4 | C3 | C2 | O1 | 178.6° | 180.0° |
| C4 | C3 | C2 | C1 | 6.6° | 0.1° |
| C3 | C4 | C5 | H2 | 174.8° | 180.0° |
| C4 | C3 | N3 | H25 | 125.7° | 145.4° |
| C5 | C4 | C3 | N3 | 175.4° | 180.0° |
| C5 | C4 | C3 | C2 | 6.7° | 0.1° |
| C4 | C5 | N1 | H2 | 180.0° | 179.7° |
| C4 | C5 | N1 | C1 | 3.9° | 0.5° |
| C9 | N3 | C3 | H25 | 180.0° | 180.0° |
| N3 | C9 | C12 | O3 | 7.5° | 0.0° |
| C9 | N3 | C3 | C2 | 136.4° | 145.5° |
| C3 | N3 | C9 | C12 | 11.2° | 5.9° |
| N3 | C3 | C2 | O1 | 8.8° | 0.1° |
| N3 | C3 | C2 | C1 | 176.4° | 180.0° |
| N3 | C3 | C4 | H1 | 4.6° | 0.1° |
| C12 | C9 | N3 | H25 | 168.8° | 174.0° |
| O5 | C14 | C19 | C18 | 0.8° | 0.2° |
| C14 | O5 | C17 | C18 | 0.6° | 0.1° |
| O5 | C14 | C13 | H10 | 61.6° | 160.0° |
| C14 | O5 | C17 | H16 | 179.4° | 179.8° |
| O5 | C14 | C19 | H17 | 179.2° | 179.8° |
| C19 | C14 | O5 | C17 | 0.9° | 0.2° |
| C14 | C19 | C18 | H17 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.4° | 0.2° |
| C14 | C19 | C18 | C20 | 178.6° | 179.8° |
| C19 | C14 | C13 | H10 | 120.2° | 19.7° |
| C3 | C2 | O1 | C1 | 174.7° | 179.9° |
| C3 | C2 | C1 | N1 | 5.2° | 0.2° |
| C3 | C2 | C1 | C6 | 178.7° | 180.0° |
| C2 | C3 | C4 | H1 | 173.3° | 180.0° |
| C2 | C3 | N3 | H25 | 43.5° | 34.5° |
| C3 | C2 | O1 | H3 | 180.0° | 90.1° |
| C5 | N1 | C1 | C2 | 3.8° | 0.5° |
| C5 | N1 | C1 | C6 | 180.0° | 179.7° |
| N1 | C5 | C4 | H1 | 174.7° | 179.7° |
| O5 | C17 | C18 | C19 | 0.1° | 0.0° |
| O5 | C17 | C18 | H16 | 180.0° | 180.0° |
| O5 | C17 | C18 | C20 | 179.2° | 180.0° |
| O1 | C2 | C1 | N1 | 179.9° | 179.7° |
| O1 | C2 | C1 | C6 | 4.0° | 0.1° |
| C2 | C1 | N1 | C6 | 176.2° | 179.8° |
| C2 | C1 | C6 | O2 | 95.8° | 6.4° |
| C2 | C1 | C6 | N2 | 83.5° | 173.6° |
| C1 | C2 | O1 | H3 | 5.2° | 90.0° |
| N1 | C1 | C6 | O2 | 80.3° | 173.8° |
| N1 | C1 | C6 | N2 | 100.3° | 6.2° |
| C1 | N1 | C5 | H2 | 176.2° | 179.7° |
| C19 | C18 | C17 | C20 | 179.1° | 180.0° |
| C19 | C18 | C20 | C21 | 101.7° | 120.0° |
| C19 | C18 | C20 | C22 | 26.6° | 120.0° |
| C19 | C18 | C17 | H16 | 179.9° | 180.0° |
| C19 | C18 | C20 | H18 | 143.0° | 0.0° |
| C17 | C18 | C20 | C21 | 79.4° | 60.0° |
| C17 | C18 | C20 | C22 | 152.3° | 60.1° |
| C17 | C18 | C19 | H17 | 179.6° | 179.9° |
| C17 | C18 | C20 | H18 | 35.9° | 180.0° |
| C1 | C6 | O2 | N2 | 179.3° | 180.0° |
| C1 | C6 | N2 | C7 | 1.3° | 177.2° |
| C1 | C6 | N2 | C8 | 179.5° | 2.9° |
| O2 | C6 | N2 | C7 | 179.4° | 2.8° |
| O2 | C6 | N2 | C8 | 0.2° | 177.2° |
| C18 | C20 | C21 | C22 | 129.9° | 120.0° |
| C18 | C20 | C21 | H18 | 115.2° | 120.0° |
| C18 | C20 | C22 | H18 | 116.3° | 120.0° |
| C20 | C18 | C17 | H16 | 0.8° | 0.0° |
| C20 | C18 | C19 | H17 | 1.4° | 0.1° |
| C18 | C20 | C21 | H19 | 180.0° | 60.0° |
| C18 | C20 | C21 | H20 | 60.0° | 180.0° |
| C18 | C20 | C21 | H21 | 60.0° | 60.0° |
| C18 | C20 | C22 | H22 | 180.0° | 60.0° |
| C18 | C20 | C22 | H23 | 60.0° | 180.0° |
| C18 | C20 | C22 | H24 | 60.0° | 60.0° |
| C6 | N2 | C7 | C8 | 179.2° | 180.0° |
| C6 | N2 | C7 | H4 | 180.0° | 90.0° |
| C6 | N2 | C7 | H5 | 60.0° | 150.0° |
| C6 | N2 | C7 | H6 | 60.0° | 30.0° |
| C6 | N2 | C8 | H7 | 180.0° | 83.8° |
| C6 | N2 | C8 | H8 | 60.0° | 156.2° |
| C6 | N2 | C8 | H9 | 60.0° | 36.1° |
| C21 | C20 | C22 | H18 | 115.0° | 120.0° |
| C20 | C21 | H19 | H20 | 120.0° | 120.0° |
| C20 | C21 | H19 | H21 | 120.0° | 120.0° |
| C20 | C21 | H20 | H21 | 120.0° | 120.0° |
| C21 | C20 | C22 | H22 | 51.3° | 180.0° |
| C21 | C20 | C22 | H23 | 171.3° | 60.0° |
| C21 | C20 | C22 | H24 | 68.8° | 60.0° |
| C22 | C20 | C21 | H19 | 50.1° | 60.0° |
| C22 | C20 | C21 | H20 | 69.9° | 60.0° |
| C22 | C20 | C21 | H21 | 170.1° | 180.0° |
| C20 | C22 | H22 | H23 | 120.0° | 120.0° |
| C20 | C22 | H22 | H24 | 120.0° | 120.0° |
| C20 | C22 | H23 | H24 | 120.0° | 120.0° |
| N2 | C7 | H4 | H5 | 120.0° | 120.0° |
| N2 | C7 | H4 | H6 | 120.0° | 120.0° |
| N2 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | N2 | C8 | H7 | 0.8° | 96.1° |
| C7 | N2 | C8 | H8 | 119.2° | 23.9° |
| C7 | N2 | C8 | H9 | 120.8° | 143.9° |
| C8 | N2 | C7 | H4 | 0.8° | 90.0° |
| C8 | N2 | C7 | H5 | 120.8° | 30.0° |
| C8 | N2 | C7 | H6 | 119.2° | 150.0° |
| N2 | C8 | H7 | H8 | 120.0° | 120.0° |
| N2 | C8 | H7 | H9 | 120.0° | 120.0° |
| N2 | C8 | H8 | H9 | 120.0° | 120.1° |
| H1 | C4 | C5 | H2 | 5.2° | 0.1° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | H8 | H9 | 120.0° | 119.9° |
| H10 | C13 | C15 | H11 | 168.1° | 65.0° |
| H10 | C13 | C15 | H12 | 49.1° | 174.9° |
| H10 | C13 | N4 | H26 | 113.5° | 144.9° |
| H11 | C15 | C16 | H13 | 59.5° | 179.9° |
| H11 | C15 | C16 | H14 | 60.5° | 59.9° |
| H11 | C15 | C16 | H15 | 179.5° | 60.1° |
| H12 | C15 | C16 | H13 | 59.5° | 59.9° |
| H12 | C15 | C16 | H14 | 179.5° | 180.0° |
| H12 | C15 | C16 | H15 | 60.5° | 60.1° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
| H18 | C20 | C21 | H19 | 64.8° | 180.0° |
| H18 | C20 | C21 | H20 | 175.2° | 60.0° |
| H18 | C20 | C21 | H21 | 55.2° | 60.0° |
| H18 | C20 | C22 | H22 | 63.7° | 60.0° |
| H18 | C20 | C22 | H23 | 56.3° | 60.0° |
| H18 | C20 | C22 | H24 | 176.2° | 180.0° |
| H19 | C21 | H20 | H21 | 119.9° | 120.0° |
| H22 | C22 | H23 | H24 | 120.0° | 119.9° |
