ILT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C18 | doub | 1.29Å | 1.31Å | |
| C18 | N10 | sing | 1.37Å | 1.28Å | |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.46Å | |
| C16 | N8 | sing | 1.46Å | 1.52Å | |
| O3 | C15 | doub | 1.22Å | 1.26Å | |
| N8 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | C12 | sing | 1.47Å | 1.46Å | |
| C14 | N7 | sing | 1.46Å | 1.43Å | |
| C12 | N7 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N7 | C13 | sing | 1.36Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | N6 | sing | 1.41Å | 1.44Å | |
| N6 | C9 | sing | 1.35Å | 1.32Å | |
| O2 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | N11 | doub | 1.32Å | 1.40Å | Aromatic |
| C6 | N5 | sing | 1.37Å | 1.34Å | Aromatic |
| N11 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | N5 | sing | 1.46Å | 1.48Å | |
| N5 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | N4 | sing | 1.40Å | 1.39Å | |
| N4 | C3 | sing | 1.35Å | 1.29Å | |
| C3 | O1 | doub | 1.21Å | 1.26Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | N3 | sing | 1.47Å | 1.39Å | |
| N3 | C1 | sing | 1.37Å | 1.26Å | |
| C1 | N2 | doub | 1.30Å | 1.29Å | |
| C1 | N1 | sing | 1.37Å | 1.28Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N8 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | 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 | |
| N9 | H23 | sing | 0.97Å | 1.00Å | |
| N10 | H24 | sing | 0.97Å | 1.00Å | |
| N10 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C18 | N10 | 124.5° | 120.1° |
| N9 | C18 | C17 | 114.9° | 120.0° |
| C18 | N9 | H23 | 112.0° | 120.1° |
| N10 | C18 | C17 | 120.6° | 120.0° |
| C18 | N10 | H24 | 120.0° | 120.0° |
| C18 | N10 | H25 | 120.0° | 119.9° |
| C18 | C17 | C16 | 109.2° | 109.5° |
| C18 | C17 | H21 | 109.5° | 109.5° |
| C18 | C17 | H22 | 109.5° | 109.5° |
| C17 | C16 | N8 | 113.7° | 109.5° |
| C17 | C16 | H19 | 108.4° | 109.5° |
| C17 | C16 | H20 | 108.4° | 109.5° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| C16 | N8 | C15 | 118.3° | 120.0° |
| C16 | N8 | H18 | 120.9° | 120.0° |
| N8 | C16 | H19 | 108.4° | 109.4° |
| N8 | C16 | H20 | 108.4° | 109.5° |
| O3 | C15 | N8 | 119.1° | 120.0° |
| O3 | C15 | C12 | 123.7° | 120.0° |
| N8 | C15 | C12 | 116.9° | 120.0° |
| C15 | N8 | H18 | 120.8° | 120.0° |
| C15 | C12 | N7 | 119.8° | 126.2° |
| C15 | C12 | C11 | 133.8° | 126.1° |
| C14 | N7 | C12 | 131.1° | 125.6° |
| C14 | N7 | C13 | 120.0° | 125.7° |
| N7 | C14 | H15 | 109.5° | 109.4° |
| N7 | C14 | H16 | 109.5° | 109.5° |
| N7 | C14 | H17 | 109.5° | 109.4° |
| N7 | C12 | C11 | 106.2° | 107.7° |
| C12 | N7 | C13 | 108.9° | 108.7° |
| C12 | C11 | C10 | 107.8° | 107.1° |
| C12 | C11 | H13 | 126.1° | 126.5° |
| N7 | C13 | C10 | 110.3° | 108.8° |
| N7 | C13 | H14 | 124.9° | 125.6° |
| C11 | C10 | C13 | 106.6° | 107.8° |
| C11 | C10 | N6 | 127.8° | 126.1° |
| C10 | C11 | H13 | 126.1° | 126.5° |
| C13 | C10 | N6 | 125.5° | 126.1° |
| C10 | C13 | H14 | 124.8° | 125.6° |
| C10 | N6 | C9 | 122.4° | 120.0° |
| C10 | N6 | H12 | 118.8° | 120.0° |
| N6 | C9 | O2 | 122.6° | 120.0° |
| N6 | C9 | C6 | 113.8° | 120.0° |
| C9 | N6 | H12 | 118.8° | 120.0° |
| O2 | C9 | C6 | 123.7° | 120.0° |
| C9 | C6 | N11 | 127.4° | 125.8° |
| C9 | C6 | N5 | 122.9° | 125.8° |
| N11 | C6 | N5 | 109.7° | 108.5° |
| C6 | N11 | C4 | 106.6° | 109.2° |
| C6 | N5 | C8 | 133.7° | 126.4° |
| C6 | N5 | C7 | 106.8° | 107.1° |
| N11 | C4 | C7 | 108.0° | 108.3° |
| N11 | C4 | N4 | 120.5° | 125.9° |
| C8 | N5 | C7 | 119.5° | 126.5° |
| N5 | C8 | H9 | 109.5° | 109.5° |
| N5 | C8 | H10 | 109.5° | 109.5° |
| N5 | C8 | H11 | 109.4° | 109.5° |
| N5 | C7 | C4 | 108.8° | 107.0° |
| N5 | C7 | H8 | 125.6° | 126.5° |
| C7 | C4 | N4 | 131.4° | 125.9° |
| C4 | C7 | H8 | 125.6° | 126.5° |
| C4 | N4 | C3 | 123.3° | 120.0° |
| C4 | N4 | H7 | 118.4° | 120.0° |
| N4 | C3 | O1 | 124.4° | 120.0° |
| N4 | C3 | C2 | 114.9° | 120.0° |
| C3 | N4 | H7 | 118.3° | 120.0° |
| O1 | C3 | C2 | 120.7° | 120.0° |
| C3 | C2 | N3 | 104.4° | 109.5° |
| C3 | C2 | H5 | 110.7° | 109.5° |
| C3 | C2 | H6 | 110.7° | 109.5° |
| C2 | N3 | C1 | 132.7° | 120.1° |
| C2 | N3 | H4 | 113.6° | 119.9° |
| N3 | C2 | H5 | 110.7° | 109.4° |
| N3 | C2 | H6 | 110.7° | 109.4° |
| N3 | C1 | N2 | 114.6° | 120.0° |
| N3 | C1 | N1 | 123.4° | 120.1° |
| C1 | N3 | H4 | 113.6° | 120.0° |
| N2 | C1 | N1 | 122.0° | 120.0° |
| C1 | N2 | H3 | 112.0° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 119.9° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.4° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H24 | N10 | H25 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C18 | N10 | C17 | 178.9° | 180.0° |
| N9 | C18 | C17 | C16 | 65.8° | 0.0° |
| N9 | C18 | C17 | H21 | 54.2° | 120.0° |
| N9 | C18 | C17 | H22 | 174.3° | 120.0° |
| N9 | C18 | N10 | H24 | 178.9° | 180.0° |
| N9 | C18 | N10 | H25 | 1.1° | 0.0° |
| N10 | C18 | C17 | C16 | 113.2° | 180.0° |
| N10 | C18 | C17 | H21 | 126.8° | 60.0° |
| N10 | C18 | C17 | H22 | 6.7° | 60.0° |
| N10 | C18 | N9 | H23 | 179.0° | 180.0° |
| C18 | N10 | H24 | H25 | 179.9° | 180.0° |
| C18 | C17 | C16 | H21 | 119.9° | 120.0° |
| C18 | C17 | C16 | H22 | 120.0° | 120.0° |
| C18 | C17 | C16 | N8 | 150.6° | 180.0° |
| C18 | C17 | C16 | H19 | 29.9° | 60.0° |
| C18 | C17 | C16 | H20 | 88.7° | 60.0° |
| C18 | C17 | H21 | H22 | 120.2° | 120.0° |
| C17 | C18 | N9 | H23 | 0.0° | 0.1° |
| C17 | C18 | N10 | H24 | 0.0° | 0.0° |
| C17 | C18 | N10 | H25 | 180.0° | 180.0° |
| C17 | C16 | N8 | H19 | 120.6° | 120.0° |
| C17 | C16 | N8 | H20 | 120.7° | 120.0° |
| C17 | C16 | N8 | C15 | 114.3° | 180.0° |
| C17 | C16 | N8 | H18 | 65.7° | 0.0° |
| C17 | C16 | H19 | H20 | 118.1° | 120.0° |
| C16 | C17 | H21 | H22 | 120.1° | 120.0° |
| C16 | N8 | C15 | O3 | 1.4° | 5.2° |
| C16 | N8 | C15 | H18 | 180.0° | 179.9° |
| C16 | N8 | C15 | C12 | 176.1° | 174.8° |
| N8 | C16 | H19 | H20 | 118.1° | 120.0° |
| N8 | C16 | C17 | H21 | 89.5° | 60.0° |
| N8 | C16 | C17 | H22 | 30.6° | 60.0° |
| O3 | C15 | N8 | C12 | 174.7° | 180.0° |
| O3 | C15 | C12 | N7 | 1.4° | 6.0° |
| O3 | C15 | C12 | C11 | 172.8° | 174.3° |
| O3 | C15 | N8 | H18 | 178.6° | 174.9° |
| N8 | C15 | C12 | N7 | 175.9° | 174.0° |
| N8 | C15 | C12 | C11 | 1.7° | 5.7° |
| C15 | N8 | C16 | H19 | 125.1° | 60.1° |
| C15 | N8 | C16 | H20 | 6.4° | 59.9° |
| C15 | C12 | N7 | C14 | 4.6° | 0.2° |
| C15 | C12 | N7 | C11 | 175.7° | 179.7° |
| C15 | C12 | N7 | C13 | 176.8° | 180.0° |
| C15 | C12 | C11 | C10 | 176.7° | 179.8° |
| C15 | C12 | C11 | H13 | 3.4° | 0.3° |
| C12 | C15 | N8 | H18 | 3.9° | 5.1° |
| C14 | N7 | C12 | C13 | 178.6° | 179.8° |
| C14 | N7 | C12 | C11 | 179.7° | 180.0° |
| C14 | N7 | C13 | C10 | 178.7° | 179.8° |
| C14 | N7 | C13 | H14 | 1.3° | 0.1° |
| N7 | C14 | H15 | H16 | 120.0° | 120.0° |
| N7 | C14 | H15 | H17 | 120.0° | 120.0° |
| N7 | C14 | H16 | H17 | 120.0° | 120.0° |
| N7 | C12 | C11 | C10 | 1.9° | 0.0° |
| C12 | N7 | C13 | C10 | 0.1° | 0.4° |
| N7 | C12 | C11 | H13 | 178.1° | 180.0° |
| C12 | N7 | C13 | H14 | 179.9° | 179.7° |
| C12 | N7 | C14 | H15 | 180.0° | 93.9° |
| C12 | N7 | C14 | H16 | 60.0° | 146.1° |
| C12 | N7 | C14 | H17 | 60.0° | 26.1° |
| C11 | C12 | N7 | C13 | 1.1° | 0.2° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C13 | 2.0° | 0.2° |
| C12 | C11 | C10 | N6 | 179.8° | 180.0° |
| N7 | C13 | C10 | C11 | 1.3° | 0.4° |
| N7 | C13 | C10 | H14 | 180.0° | 179.9° |
| N7 | C13 | C10 | N6 | 179.6° | 179.8° |
| C13 | N7 | C14 | H15 | 1.5° | 85.8° |
| C13 | N7 | C14 | H16 | 121.5° | 34.2° |
| C13 | N7 | C14 | H17 | 118.5° | 154.2° |
| C11 | C10 | C13 | N6 | 178.3° | 179.8° |
| C11 | C10 | N6 | C9 | 162.2° | 0.1° |
| C11 | C10 | N6 | H12 | 17.8° | 180.0° |
| C11 | C10 | C13 | H14 | 178.7° | 179.7° |
| C13 | C10 | N6 | C9 | 19.8° | 179.7° |
| C13 | C10 | N6 | H12 | 160.2° | 0.2° |
| C13 | C10 | C11 | H13 | 178.0° | 179.8° |
| C10 | N6 | C9 | H12 | 180.0° | 179.9° |
| C10 | N6 | C9 | O2 | 2.2° | 0.1° |
| C10 | N6 | C9 | C6 | 177.7° | 180.0° |
| N6 | C10 | C11 | H13 | 0.2° | 0.1° |
| N6 | C10 | C13 | H14 | 0.4° | 0.1° |
| N6 | C9 | O2 | C6 | 180.0° | 179.9° |
| N6 | C9 | C6 | N11 | 1.2° | 0.0° |
| N6 | C9 | C6 | N5 | 178.4° | 179.7° |
| O2 | C9 | C6 | N11 | 178.8° | 179.9° |
| O2 | C9 | C6 | N5 | 1.5° | 0.2° |
| O2 | C9 | N6 | H12 | 177.7° | 180.0° |
| C9 | C6 | N11 | N5 | 179.7° | 179.7° |
| C9 | C6 | N11 | C4 | 179.8° | 180.0° |
| C9 | C6 | N5 | C8 | 0.2° | 0.2° |
| C9 | C6 | N5 | C7 | 179.4° | 179.9° |
| C6 | C9 | N6 | H12 | 2.3° | 0.1° |
| N11 | C6 | N5 | C8 | 179.5° | 180.0° |
| N11 | C6 | N5 | C7 | 0.9° | 0.4° |
| C6 | N11 | C4 | C7 | 0.1° | 0.0° |
| C6 | N11 | C4 | N4 | 177.3° | 179.7° |
| N5 | C6 | N11 | C4 | 0.5° | 0.3° |
| C6 | N5 | C8 | C7 | 179.5° | 179.5° |
| C6 | N5 | C7 | C4 | 1.0° | 0.4° |
| C6 | N5 | C7 | H8 | 179.0° | 179.7° |
| C6 | N5 | C8 | H9 | 180.0° | 89.6° |
| C6 | N5 | C8 | H10 | 60.0° | 30.4° |
| C6 | N5 | C8 | H11 | 60.0° | 150.4° |
| N11 | C4 | C7 | N5 | 0.7° | 0.2° |
| N11 | C4 | C7 | N4 | 176.8° | 179.8° |
| N11 | C4 | N4 | C3 | 178.3° | 179.7° |
| N11 | C4 | N4 | H7 | 1.7° | 0.3° |
| N11 | C4 | C7 | H8 | 179.3° | 179.9° |
| C8 | N5 | C7 | C4 | 179.4° | 180.0° |
| C8 | N5 | C7 | H8 | 0.6° | 0.1° |
| N5 | C8 | H9 | H10 | 120.0° | 120.0° |
| N5 | C8 | H9 | H11 | 120.0° | 120.0° |
| N5 | C8 | H10 | H11 | 120.0° | 120.0° |
| N5 | C7 | C4 | H8 | 180.0° | 179.9° |
| N5 | C7 | C4 | N4 | 177.5° | 180.0° |
| C7 | N5 | C8 | H9 | 0.5° | 90.0° |
| C7 | N5 | C8 | H10 | 120.5° | 150.1° |
| C7 | N5 | C8 | H11 | 119.5° | 30.1° |
| C7 | C4 | N4 | C3 | 1.9° | 0.0° |
| C7 | C4 | N4 | H7 | 178.1° | 180.0° |
| C4 | N4 | C3 | H7 | 180.0° | 180.0° |
| C4 | N4 | C3 | O1 | 0.2° | 0.0° |
| C4 | N4 | C3 | C2 | 177.7° | 180.0° |
| N4 | C4 | C7 | H8 | 2.5° | 0.1° |
| N4 | C3 | O1 | C2 | 177.8° | 180.0° |
| N4 | C3 | C2 | N3 | 174.5° | 180.0° |
| N4 | C3 | C2 | H5 | 55.3° | 60.0° |
| N4 | C3 | C2 | H6 | 66.3° | 60.0° |
| O1 | C3 | C2 | N3 | 3.5° | 0.0° |
| O1 | C3 | C2 | H5 | 122.7° | 120.0° |
| O1 | C3 | C2 | H6 | 115.7° | 120.0° |
| O1 | C3 | N4 | H7 | 179.7° | 180.0° |
| C3 | C2 | N3 | H5 | 119.2° | 120.0° |
| C3 | C2 | N3 | H6 | 119.2° | 120.1° |
| C3 | C2 | N3 | C1 | 114.1° | 180.0° |
| C3 | C2 | N3 | H4 | 65.9° | 0.0° |
| C3 | C2 | H5 | H6 | 122.3° | 120.0° |
| C2 | C3 | N4 | H7 | 2.3° | 0.0° |
| C2 | N3 | C1 | H4 | 180.0° | 180.0° |
| C2 | N3 | C1 | N2 | 176.0° | 0.0° |
| C2 | N3 | C1 | N1 | 5.3° | 180.0° |
| N3 | C2 | H5 | H6 | 122.3° | 119.9° |
| N3 | C1 | N2 | N1 | 178.7° | 180.0° |
| N3 | C1 | N1 | H1 | 178.7° | 180.0° |
| N3 | C1 | N1 | H2 | 1.4° | 0.3° |
| N3 | C1 | N2 | H3 | 178.8° | 179.9° |
| C1 | N3 | C2 | H5 | 126.7° | 60.0° |
| C1 | N3 | C2 | H6 | 5.1° | 59.9° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 180.0° | 179.7° |
| N2 | C1 | N3 | H4 | 4.0° | 180.0° |
| C1 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C1 | N2 | H3 | 0.0° | 0.0° |
| N1 | C1 | N3 | H4 | 174.7° | 0.0° |
| H4 | N3 | C2 | H5 | 53.3° | 120.0° |
| H4 | N3 | C2 | H6 | 174.9° | 120.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H15 | C14 | H16 | H17 | 119.9° | 120.1° |
| H18 | N8 | C16 | H19 | 54.9° | 120.0° |
| H18 | N8 | C16 | H20 | 173.6° | 120.0° |
| H19 | C16 | C17 | H21 | 149.9° | 180.0° |
| H19 | C16 | C17 | H22 | 90.0° | 60.0° |
| H20 | C16 | C17 | H21 | 31.2° | 60.0° |
| H20 | C16 | C17 | H22 | 151.3° | 180.0° |
