9WI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C01 | sing | 1.39Å | 1.43Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.37Å | Aromatic |
| N4 | C01 | sing | 1.39Å | 1.41Å | |
| N4 | C12 | sing | 1.39Å | 1.39Å | |
| C02 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C19 | sing | 1.43Å | 1.44Å | |
| C13 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C04 | sing | 1.33Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | N5 | trip | 1.14Å | 1.16Å | |
| C04 | N1 | sing | 1.38Å | 1.41Å | |
| N1 | C0Y | sing | 1.40Å | 1.39Å | |
| C0Y | C0Z | sing | 1.41Å | 1.44Å | Aromatic |
| C0Y | C0X | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C0Z | sing | 1.51Å | 1.56Å | |
| C7 | C0X | sing | 1.51Å | 1.50Å | |
| C0Z | C0C | doub | 1.36Å | 1.41Å | Aromatic |
| C0X | N0W | sing | 1.38Å | 1.39Å | Aromatic |
| C0C | C0V | sing | 1.41Å | 1.42Å | Aromatic |
| N0W | C0V | sing | 1.38Å | 1.39Å | Aromatic |
| N0W | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C0V | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | N19 | trip | 1.14Å | 1.14Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C02 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C0C | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C15 | C01 | 121.2° | 120.0° |
| C15 | C02 | C13 | 121.3° | 119.9° |
| C15 | C02 | H14 | 119.3° | 120.0° |
| C02 | C15 | H15 | 119.4° | 120.0° |
| C15 | C01 | N4 | 123.3° | 119.9° |
| C15 | C01 | C17 | 116.7° | 120.2° |
| C01 | C15 | H15 | 119.4° | 119.9° |
| C9 | N2 | C12 | 116.7° | 120.9° |
| N2 | C9 | C03 | 123.6° | 119.3° |
| N2 | C9 | H7 | 118.2° | 120.4° |
| N2 | C12 | N4 | 118.2° | 119.2° |
| N2 | C12 | N3 | 122.2° | 121.7° |
| C01 | N4 | C12 | 134.5° | 120.0° |
| N4 | C01 | C17 | 120.0° | 119.9° |
| C01 | N4 | H13 | 112.8° | 120.0° |
| N4 | C12 | N3 | 119.5° | 119.2° |
| C12 | N4 | H13 | 112.7° | 120.0° |
| C02 | C13 | C19 | 119.6° | 120.1° |
| C02 | C13 | C18 | 119.9° | 119.8° |
| C13 | C02 | H14 | 119.3° | 120.1° |
| C9 | C03 | C04 | 114.4° | 118.5° |
| C03 | C9 | H7 | 118.2° | 120.3° |
| C9 | C03 | H12 | 122.8° | 120.8° |
| C01 | C17 | C18 | 122.4° | 120.0° |
| C01 | C17 | H16 | 118.8° | 120.0° |
| C12 | N3 | C04 | 121.1° | 120.6° |
| C19 | C13 | C18 | 120.5° | 120.1° |
| C13 | C19 | N5 | 178.5° | 180.0° |
| C13 | C18 | C17 | 118.5° | 119.9° |
| C13 | C18 | H10 | 120.8° | 120.0° |
| C03 | C04 | N3 | 121.9° | 119.0° |
| C03 | C04 | N1 | 122.6° | 120.5° |
| C04 | C03 | H12 | 122.8° | 120.7° |
| N3 | C04 | N1 | 115.5° | 120.5° |
| C17 | C18 | H10 | 120.7° | 120.0° |
| C18 | C17 | H16 | 118.8° | 120.0° |
| C04 | N1 | C0Y | 122.8° | 120.0° |
| C04 | N1 | H11 | 118.6° | 120.0° |
| N1 | C0Y | C0Z | 113.6° | 119.9° |
| N1 | C0Y | C0X | 128.7° | 119.8° |
| C0Y | N1 | H11 | 118.6° | 120.0° |
| C0Z | C0Y | C0X | 117.7° | 120.4° |
| C0Y | C0Z | C8 | 138.8° | 120.1° |
| C0Y | C0Z | C0C | 122.0° | 119.8° |
| C0Y | C0X | C7 | 116.5° | 119.7° |
| C0Y | C0X | N0W | 120.3° | 120.6° |
| C8 | C0Z | C0C | 99.2° | 120.1° |
| C0Z | C8 | H4 | 109.5° | 109.4° |
| C0Z | C8 | H5 | 109.5° | 109.5° |
| C0Z | C8 | H6 | 109.5° | 109.5° |
| C7 | C0X | N0W | 123.2° | 119.7° |
| C0X | C7 | H1 | 109.5° | 109.4° |
| C0X | C7 | H2 | 109.5° | 109.4° |
| C0X | C7 | H3 | 109.5° | 109.5° |
| C0Z | C0C | C0V | 118.4° | 119.4° |
| C0Z | C0C | H17 | 120.8° | 120.3° |
| C0X | N0W | C0V | 123.9° | 119.9° |
| C0X | N0W | C11 | 127.9° | 131.3° |
| C0C | C0V | N0W | 117.7° | 119.9° |
| C0C | C0V | C10 | 134.2° | 131.9° |
| C0V | C0C | H17 | 120.8° | 120.2° |
| C0V | N0W | C11 | 108.1° | 108.8° |
| N0W | C0V | C10 | 108.2° | 108.2° |
| N0W | C11 | C14 | 108.3° | 108.7° |
| N0W | C11 | H9 | 125.8° | 125.6° |
| C0V | C10 | C14 | 106.8° | 107.1° |
| C0V | C10 | H8 | 126.6° | 126.5° |
| C11 | C14 | C10 | 108.5° | 107.2° |
| C11 | C14 | C16 | 134.4° | 126.4° |
| C14 | C11 | H9 | 125.8° | 125.7° |
| C10 | C14 | C16 | 117.0° | 126.4° |
| C14 | C10 | H8 | 126.6° | 126.5° |
| C14 | C16 | N19 | 177.3° | 180.0° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C15 | C01 | H15 | 180.0° | 180.0° |
| C02 | C15 | C01 | N4 | 179.1° | 180.0° |
| C15 | C02 | C13 | H14 | 180.0° | 180.0° |
| C02 | C15 | C01 | C17 | 0.4° | 0.2° |
| C15 | C02 | C13 | C19 | 179.7° | 180.0° |
| C15 | C02 | C13 | C18 | 0.3° | 0.0° |
| C15 | C01 | N4 | C17 | 178.7° | 179.8° |
| C15 | C01 | N4 | C12 | 166.1° | 145.8° |
| C01 | C15 | C02 | C13 | 0.6° | 0.0° |
| C15 | C01 | C17 | C18 | 0.1° | 0.5° |
| C15 | C01 | N4 | H13 | 13.9° | 34.3° |
| C01 | C15 | C02 | H14 | 179.4° | 180.0° |
| C15 | C01 | C17 | H16 | 180.0° | 179.7° |
| C9 | N2 | C12 | N4 | 179.0° | 179.7° |
| N2 | C9 | C03 | H7 | 180.0° | 179.7° |
| C9 | N2 | C12 | N3 | 0.4° | 0.5° |
| N2 | C9 | C03 | C04 | 0.2° | 0.3° |
| N2 | C9 | C03 | H12 | 179.9° | 179.7° |
| N2 | C12 | N4 | C01 | 164.4° | 6.3° |
| N2 | C12 | N4 | N3 | 179.4° | 179.2° |
| C12 | N2 | C9 | C03 | 0.3° | 0.0° |
| N2 | C12 | N3 | C04 | 0.3° | 0.8° |
| C12 | N2 | C9 | H7 | 179.6° | 179.7° |
| N2 | C12 | N4 | H13 | 15.6° | 173.7° |
| C01 | N4 | C12 | H13 | 180.0° | 179.9° |
| C01 | N4 | C12 | N3 | 15.0° | 174.4° |
| N4 | C01 | C17 | C18 | 178.7° | 179.7° |
| N4 | C01 | C15 | H15 | 0.9° | 0.0° |
| N4 | C01 | C17 | H16 | 1.3° | 0.0° |
| C12 | N4 | C01 | C17 | 15.3° | 34.4° |
| N4 | C12 | N3 | C04 | 179.1° | 180.0° |
| C02 | C13 | C19 | C18 | 180.0° | 180.0° |
| C02 | C13 | C18 | C17 | 0.1° | 0.3° |
| C02 | C13 | C19 | N5 | 49.4° | 60.2° |
| C02 | C13 | C18 | H10 | 179.8° | 180.0° |
| C13 | C02 | C15 | H15 | 179.4° | 180.0° |
| C9 | C03 | C04 | H12 | 180.0° | 179.9° |
| C9 | C03 | C04 | N3 | 0.0° | 0.0° |
| C9 | C03 | C04 | N1 | 179.9° | 180.0° |
| C01 | C17 | C18 | C13 | 0.3° | 0.5° |
| C01 | C17 | C18 | H16 | 180.0° | 179.7° |
| C01 | C17 | C18 | H10 | 179.7° | 179.7° |
| C17 | C01 | N4 | H13 | 164.7° | 145.5° |
| C17 | C01 | C15 | H15 | 179.6° | 179.7° |
| C12 | N3 | C04 | C03 | 0.1° | 0.5° |
| C12 | N3 | C04 | N1 | 180.0° | 179.5° |
| N3 | C12 | N4 | H13 | 165.0° | 5.5° |
| C19 | C13 | C18 | C17 | 179.8° | 179.7° |
| C19 | C13 | C18 | H10 | 0.2° | 0.0° |
| C19 | C13 | C02 | H14 | 0.3° | 0.0° |
| C13 | C18 | C17 | H10 | 180.0° | 179.8° |
| C18 | C13 | C19 | N5 | 130.5° | 119.8° |
| C18 | C13 | C02 | H14 | 179.7° | 180.0° |
| C13 | C18 | C17 | H16 | 179.7° | 179.7° |
| C03 | C04 | N3 | N1 | 179.9° | 180.0° |
| C03 | C04 | N1 | C0Y | 172.5° | 6.5° |
| C04 | C03 | C9 | H7 | 179.8° | 180.0° |
| C03 | C04 | N1 | H11 | 7.5° | 173.5° |
| N3 | C04 | N1 | C0Y | 7.6° | 173.5° |
| N3 | C04 | N1 | H11 | 172.4° | 6.4° |
| N3 | C04 | C03 | H12 | 180.0° | 180.0° |
| C04 | N1 | C0Y | H11 | 180.0° | 180.0° |
| C04 | N1 | C0Y | C0Z | 67.3° | 61.0° |
| C04 | N1 | C0Y | C0X | 112.9° | 118.3° |
| N1 | C04 | C03 | H12 | 0.1° | 0.1° |
| N1 | C0Y | C0Z | C0X | 179.8° | 179.2° |
| N1 | C0Y | C0Z | C8 | 0.1° | 0.0° |
| N1 | C0Y | C0X | C7 | 0.1° | 0.3° |
| N1 | C0Y | C0Z | C0C | 179.9° | 180.0° |
| N1 | C0Y | C0X | N0W | 179.9° | 179.8° |
| C0Y | C0Z | C8 | C0C | 179.9° | 180.0° |
| C0Z | C0Y | C0X | C7 | 179.9° | 179.6° |
| C0Z | C0Y | C0X | N0W | 0.3° | 0.5° |
| C0Y | C0Z | C0C | C0V | 0.2° | 0.5° |
| C0Y | C0Z | C8 | H4 | 90.1° | 87.1° |
| C0Y | C0Z | C8 | H5 | 149.9° | 152.9° |
| C0Y | C0Z | C8 | H6 | 29.9° | 32.9° |
| C0Z | C0Y | N1 | H11 | 112.7° | 119.0° |
| C0Y | C0Z | C0C | H17 | 179.8° | 179.5° |
| C0X | C0Y | C0Z | C8 | 179.9° | 179.2° |
| C0Y | C0X | C7 | N0W | 179.7° | 179.9° |
| C0X | C0Y | C0Z | C0C | 0.2° | 0.8° |
| C0Y | C0X | N0W | C0V | 0.4° | 0.1° |
| C0Y | C0X | N0W | C11 | 179.9° | 179.7° |
| C0Y | C0X | C7 | H1 | 89.9° | 180.0° |
| C0Y | C0X | C7 | H2 | 150.1° | 60.1° |
| C0Y | C0X | C7 | H3 | 30.1° | 59.9° |
| C0X | C0Y | N1 | H11 | 67.1° | 61.8° |
| C8 | C0Z | C0C | C0V | 179.9° | 179.5° |
| C0Z | C8 | H4 | H5 | 120.0° | 120.0° |
| C0Z | C8 | H4 | H6 | 120.0° | 120.0° |
| C0Z | C8 | H5 | H6 | 120.0° | 120.0° |
| C8 | C0Z | C0C | H17 | 0.1° | 0.5° |
| C7 | C0X | N0W | C0V | 179.9° | 180.0° |
| C7 | C0X | N0W | C11 | 0.2° | 0.2° |
| C0X | C7 | H1 | H2 | 120.0° | 119.9° |
| C0X | C7 | H1 | H3 | 120.0° | 120.1° |
| C0X | C7 | H2 | H3 | 120.0° | 120.0° |
| C0Z | C0C | C0V | H17 | 180.0° | 180.0° |
| C0Z | C0C | C0V | N0W | 0.3° | 0.0° |
| C0Z | C0C | C0V | C10 | 180.0° | 179.7° |
| C0C | C0Z | C8 | H4 | 90.0° | 92.9° |
| C0C | C0Z | C8 | H5 | 30.0° | 27.1° |
| C0C | C0Z | C8 | H6 | 150.0° | 147.1° |
| C0X | N0W | C0V | C0C | 0.4° | 0.2° |
| C0X | N0W | C0V | C11 | 179.7° | 179.8° |
| C0X | N0W | C0V | C10 | 179.9° | 180.0° |
| C0X | N0W | C11 | C14 | 179.5° | 179.8° |
| N0W | C0X | C7 | H1 | 89.8° | 0.1° |
| N0W | C0X | C7 | H2 | 30.1° | 120.0° |
| N0W | C0X | C7 | H3 | 150.1° | 120.0° |
| C0X | N0W | C11 | H9 | 0.5° | 0.2° |
| C0C | C0V | N0W | C10 | 179.8° | 179.8° |
| C0C | C0V | N0W | C11 | 179.9° | 180.0° |
| C0C | C0V | C10 | C14 | 179.9° | 179.7° |
| C0C | C0V | C10 | H8 | 0.1° | 0.0° |
| C0V | N0W | C11 | C14 | 0.2° | 0.4° |
| N0W | C0V | C10 | C14 | 0.4° | 0.0° |
| N0W | C0V | C10 | H8 | 179.6° | 179.7° |
| C0V | N0W | C11 | H9 | 179.8° | 180.0° |
| N0W | C0V | C0C | H17 | 179.7° | 180.0° |
| C11 | N0W | C0V | C10 | 0.2° | 0.2° |
| N0W | C11 | C14 | H9 | 180.0° | 179.6° |
| N0W | C11 | C14 | C10 | 0.5° | 0.4° |
| N0W | C11 | C14 | C16 | 179.4° | 179.6° |
| C0V | C10 | C14 | C11 | 0.5° | 0.3° |
| C0V | C10 | C14 | H8 | 180.0° | 179.7° |
| C0V | C10 | C14 | C16 | 179.7° | 179.7° |
| C10 | C0V | C0C | H17 | 0.1° | 0.3° |
| C11 | C14 | C10 | C16 | 179.2° | 180.0° |
| C11 | C14 | C16 | N19 | 122.5° | 123.1° |
| C11 | C14 | C10 | H8 | 179.5° | 180.0° |
| C10 | C14 | C16 | N19 | 56.4° | 56.9° |
| C10 | C14 | C11 | H9 | 179.6° | 179.9° |
| C16 | C14 | C10 | H8 | 0.3° | 0.0° |
| C16 | C14 | C11 | H9 | 0.6° | 0.1° |
| H1 | C7 | H2 | H3 | 120.0° | 120.1° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C9 | C03 | H12 | 0.2° | 0.0° |
| H10 | C18 | C17 | H16 | 0.3° | 0.0° |
| H14 | C02 | C15 | H15 | 0.6° | 0.0° |
