4XO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | doub | 1.32Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C01 | sing | 1.39Å | 1.43Å | Aromatic |
| N4 | C12 | sing | 1.38Å | 1.39Å | |
| N4 | C01 | sing | 1.39Å | 1.42Å | |
| C9 | N01 | sing | 1.32Å | 1.41Å | Aromatic |
| C02 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| C01 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| N01 | C04 | doub | 1.33Å | 1.39Å | Aromatic |
| N3 | C04 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C19 | sing | 1.43Å | 1.43Å | |
| C13 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C04 | N1 | sing | 1.38Å | 1.41Å | |
| C19 | N5 | trip | 1.14Å | 1.16Å | |
| N1 | C0Y | sing | 1.40Å | 1.39Å | |
| C7 | C0X | sing | 1.51Å | 1.50Å | |
| C0Y | C0X | doub | 1.35Å | 1.36Å | Aromatic |
| C0Y | C0Z | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | C0Z | sing | 1.51Å | 1.56Å | |
| C0X | N0W | sing | 1.38Å | 1.39Å | Aromatic |
| C0Z | C0C | doub | 1.36Å | 1.40Å | Aromatic |
| N0W | C0V | sing | 1.38Å | 1.39Å | Aromatic |
| N0W | C11 | sing | 1.36Å | 1.40Å | Aromatic |
| C0C | C0V | sing | 1.41Å | 1.41Å | Aromatic |
| C0V | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | N19 | trip | 1.14Å | 1.13Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C0C | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | C12 | 116.5° | 120.1° |
| N2 | C9 | N01 | 122.8° | 120.1° |
| N2 | C9 | H6 | 118.6° | 119.9° |
| N2 | C12 | N4 | 119.0° | 120.0° |
| N2 | C12 | N3 | 122.3° | 119.9° |
| C02 | C15 | C01 | 121.4° | 120.1° |
| C15 | C02 | C13 | 121.4° | 120.0° |
| C15 | C02 | H8 | 119.3° | 120.0° |
| C02 | C15 | H9 | 119.3° | 120.0° |
| C15 | C01 | N4 | 122.9° | 120.0° |
| C15 | C01 | C17 | 116.1° | 120.1° |
| C01 | C15 | H9 | 119.3° | 119.9° |
| C12 | N4 | C01 | 135.3° | 120.0° |
| N4 | C12 | N3 | 118.8° | 120.1° |
| C12 | N4 | H7 | 112.4° | 120.0° |
| N4 | C01 | C17 | 121.0° | 119.9° |
| C01 | N4 | H7 | 112.4° | 120.0° |
| C9 | N01 | C04 | 115.8° | 120.1° |
| N01 | C9 | H6 | 118.6° | 119.9° |
| C02 | C13 | C19 | 119.6° | 120.1° |
| C02 | C13 | C18 | 119.9° | 119.8° |
| C13 | C02 | H8 | 119.3° | 120.0° |
| C12 | N3 | C04 | 121.9° | 119.9° |
| C01 | C17 | C18 | 123.0° | 120.1° |
| C01 | C17 | H3 | 118.5° | 119.9° |
| N01 | C04 | N3 | 120.7° | 119.9° |
| N01 | C04 | N1 | 124.7° | 120.0° |
| N3 | C04 | N1 | 114.5° | 120.1° |
| C19 | C13 | C18 | 120.5° | 120.1° |
| C13 | C19 | N5 | 178.2° | 180.0° |
| C13 | C18 | C17 | 118.2° | 119.9° |
| C13 | C18 | H4 | 120.9° | 120.1° |
| C18 | C17 | H3 | 118.5° | 120.0° |
| C17 | C18 | H4 | 120.9° | 120.0° |
| C04 | N1 | C0Y | 121.6° | 120.0° |
| C04 | N1 | H5 | 119.2° | 120.0° |
| N1 | C0Y | C0X | 129.5° | 119.8° |
| N1 | C0Y | C0Z | 112.7° | 119.7° |
| C0Y | N1 | H5 | 119.2° | 120.0° |
| C7 | C0X | C0Y | 116.4° | 119.7° |
| C7 | C0X | N0W | 123.4° | 119.7° |
| C0X | C7 | H11 | 109.5° | 109.4° |
| C0X | C7 | H12 | 109.5° | 109.5° |
| C0X | C7 | H13 | 109.5° | 109.4° |
| C0X | C0Y | C0Z | 117.8° | 120.5° |
| C0Y | C0X | N0W | 120.2° | 120.6° |
| C0Y | C0Z | C8 | 139.9° | 120.2° |
| C0Y | C0Z | C0C | 122.2° | 119.6° |
| C8 | C0Z | C0C | 98.0° | 120.2° |
| C0Z | C8 | H14 | 109.5° | 109.4° |
| C0Z | C8 | H15 | 109.5° | 109.5° |
| C0Z | C8 | H16 | 109.5° | 109.4° |
| C0X | N0W | C0V | 123.2° | 119.9° |
| C0X | N0W | C11 | 129.2° | 131.2° |
| C0Z | C0C | C0V | 118.2° | 119.5° |
| C0Z | C0C | H10 | 120.9° | 120.2° |
| C0V | N0W | C11 | 107.6° | 108.9° |
| N0W | C0V | C0C | 118.6° | 119.9° |
| N0W | C0V | C10 | 108.9° | 108.2° |
| N0W | C11 | C14 | 107.9° | 108.7° |
| N0W | C11 | H2 | 126.0° | 125.7° |
| C0C | C0V | C10 | 132.6° | 131.9° |
| C0V | C0C | H10 | 120.9° | 120.3° |
| C0V | C10 | C14 | 106.8° | 107.0° |
| C0V | C10 | H1 | 126.6° | 126.5° |
| C11 | C14 | C10 | 108.8° | 107.3° |
| C11 | C14 | C16 | 137.2° | 126.4° |
| C14 | C11 | H2 | 126.1° | 125.6° |
| C10 | C14 | C16 | 113.9° | 126.3° |
| C14 | C10 | H1 | 126.6° | 126.5° |
| C14 | C16 | N19 | 176.0° | 179.9° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.4° | 109.5° |
| H14 | C8 | H16 | 109.4° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N2 | C12 | N4 | 179.9° | 180.0° |
| N2 | C9 | N01 | H6 | 180.0° | 180.0° |
| C9 | N2 | C12 | N3 | 0.2° | 0.0° |
| N2 | C9 | N01 | C04 | 0.2° | 0.0° |
| N2 | C12 | N4 | N3 | 179.8° | 180.0° |
| N2 | C12 | N4 | C01 | 169.9° | 6.0° |
| C12 | N2 | C9 | N01 | 0.1° | 0.0° |
| N2 | C12 | N3 | C04 | 0.4° | 0.0° |
| C12 | N2 | C9 | H6 | 179.9° | 180.0° |
| N2 | C12 | N4 | H7 | 10.0° | 174.0° |
| C02 | C15 | C01 | H9 | 180.0° | 179.8° |
| C02 | C15 | C01 | N4 | 180.0° | 180.0° |
| C15 | C02 | C13 | H8 | 180.0° | 180.0° |
| C02 | C15 | C01 | C17 | 0.1° | 0.4° |
| C15 | C02 | C13 | C19 | 180.0° | 180.0° |
| C15 | C02 | C13 | C18 | 0.1° | 0.1° |
| C15 | C01 | N4 | C12 | 173.9° | 145.4° |
| C15 | C01 | N4 | C17 | 179.9° | 179.6° |
| C01 | C15 | C02 | C13 | 0.2° | 0.2° |
| C15 | C01 | C17 | C18 | 0.1° | 0.4° |
| C15 | C01 | C17 | H3 | 179.9° | 179.8° |
| C15 | C01 | N4 | H7 | 6.1° | 34.6° |
| C01 | C15 | C02 | H8 | 179.9° | 179.8° |
| C12 | N4 | C01 | H7 | 180.0° | 180.0° |
| C12 | N4 | C01 | C17 | 6.2° | 35.0° |
| N4 | C12 | N3 | C04 | 179.8° | 180.0° |
| C01 | N4 | C12 | N3 | 10.2° | 174.0° |
| N4 | C01 | C17 | C18 | 179.9° | 180.0° |
| N4 | C01 | C17 | H3 | 0.0° | 0.2° |
| N4 | C01 | C15 | H9 | 0.0° | 0.2° |
| C9 | N01 | C04 | N3 | 0.3° | 0.0° |
| C9 | N01 | C04 | N1 | 179.8° | 180.0° |
| C02 | C13 | C19 | C18 | 179.9° | 180.0° |
| C02 | C13 | C18 | C17 | 0.1° | 0.1° |
| C02 | C13 | C19 | N5 | 51.4° | 73.4° |
| C02 | C13 | C18 | H4 | 179.9° | 180.0° |
| C13 | C02 | C15 | H9 | 179.8° | 180.0° |
| C12 | N3 | C04 | N01 | 0.4° | 0.0° |
| C12 | N3 | C04 | N1 | 179.9° | 180.0° |
| N3 | C12 | N4 | H7 | 169.8° | 6.0° |
| C01 | C17 | C18 | C13 | 0.0° | 0.2° |
| C01 | C17 | C18 | H3 | 180.0° | 179.8° |
| C01 | C17 | C18 | H4 | 179.9° | 179.8° |
| C17 | C01 | N4 | H7 | 173.8° | 145.0° |
| C17 | C01 | C15 | H9 | 179.9° | 179.7° |
| N01 | C04 | N3 | N1 | 179.5° | 179.9° |
| N01 | C04 | N1 | C0Y | 177.6° | 5.3° |
| N01 | C04 | N1 | H5 | 2.4° | 174.6° |
| C04 | N01 | C9 | H6 | 179.8° | 180.0° |
| N3 | C04 | N1 | C0Y | 2.9° | 174.6° |
| N3 | C04 | N1 | H5 | 177.1° | 5.4° |
| C19 | C13 | C18 | C17 | 179.9° | 179.9° |
| C19 | C13 | C18 | H4 | 0.1° | 0.0° |
| C19 | C13 | C02 | H8 | 0.0° | 0.0° |
| C13 | C18 | C17 | H4 | 180.0° | 180.0° |
| C18 | C13 | C19 | N5 | 128.5° | 106.6° |
| C13 | C18 | C17 | H3 | 180.0° | 180.0° |
| C18 | C13 | C02 | H8 | 179.9° | 180.0° |
| C04 | N1 | C0Y | H5 | 180.0° | 179.9° |
| C04 | N1 | C0Y | C0X | 106.9° | 118.0° |
| C04 | N1 | C0Y | C0Z | 73.1° | 61.6° |
| N1 | C0Y | C0X | C7 | 0.1° | 0.0° |
| N1 | C0Y | C0X | C0Z | 180.0° | 179.6° |
| N1 | C0Y | C0Z | C8 | 0.1° | 0.0° |
| N1 | C0Y | C0X | N0W | 180.0° | 179.9° |
| N1 | C0Y | C0Z | C0C | 179.9° | 179.7° |
| C7 | C0X | C0Y | N0W | 179.9° | 180.0° |
| C7 | C0X | C0Y | C0Z | 179.9° | 179.6° |
| C7 | C0X | N0W | C0V | 179.9° | 180.0° |
| C7 | C0X | N0W | C11 | 0.0° | 0.3° |
| C0X | C7 | H11 | H12 | 120.0° | 120.0° |
| C0X | C7 | H11 | H13 | 120.0° | 119.9° |
| C0X | C7 | H12 | H13 | 120.0° | 120.0° |
| C0X | C0Y | C0Z | C8 | 179.9° | 179.6° |
| C0X | C0Y | C0Z | C0C | 0.1° | 0.7° |
| C0Y | C0X | N0W | C0V | 0.0° | 0.1° |
| C0Y | C0X | N0W | C11 | 179.9° | 179.7° |
| C0X | C0Y | N1 | H5 | 73.0° | 61.9° |
| C0Y | C0X | C7 | H11 | 90.0° | 90.1° |
| C0Y | C0X | C7 | H12 | 150.0° | 30.0° |
| C0Y | C0X | C7 | H13 | 30.0° | 150.0° |
| C0Y | C0Z | C8 | C0C | 179.9° | 179.8° |
| C0Z | C0Y | C0X | N0W | 0.0° | 0.5° |
| C0Y | C0Z | C0C | C0V | 0.2° | 0.4° |
| C0Z | C0Y | N1 | H5 | 106.9° | 118.5° |
| C0Y | C0Z | C0C | H10 | 179.8° | 179.6° |
| C0Y | C0Z | C8 | H14 | 90.1° | 93.8° |
| C0Y | C0Z | C8 | H15 | 149.9° | 146.2° |
| C0Y | C0Z | C8 | H16 | 29.9° | 26.1° |
| C8 | C0Z | C0C | C0V | 179.9° | 179.8° |
| C8 | C0Z | C0C | H10 | 0.0° | 0.2° |
| C0Z | C8 | H14 | H15 | 120.0° | 120.0° |
| C0Z | C8 | H14 | H16 | 120.0° | 120.0° |
| C0Z | C8 | H15 | H16 | 120.0° | 120.0° |
| C0X | N0W | C0V | C11 | 179.9° | 179.8° |
| C0X | N0W | C0V | C0C | 0.1° | 0.2° |
| C0X | N0W | C0V | C10 | 180.0° | 180.0° |
| C0X | N0W | C11 | C14 | 179.9° | 179.8° |
| C0X | N0W | C11 | H2 | 0.0° | 0.2° |
| N0W | C0X | C7 | H11 | 90.0° | 90.0° |
| N0W | C0X | C7 | H12 | 30.0° | 150.0° |
| N0W | C0X | C7 | H13 | 149.9° | 30.0° |
| C0Z | C0C | C0V | N0W | 0.2° | 0.0° |
| C0Z | C0C | C0V | H10 | 180.0° | 180.0° |
| C0Z | C0C | C0V | C10 | 180.0° | 179.7° |
| C0C | C0Z | C8 | H14 | 90.0° | 86.4° |
| C0C | C0Z | C8 | H15 | 30.0° | 33.6° |
| C0C | C0Z | C8 | H16 | 150.0° | 153.6° |
| N0W | C0V | C0C | C10 | 179.9° | 179.7° |
| C0V | N0W | C11 | C14 | 0.2° | 0.4° |
| N0W | C0V | C10 | C14 | 0.0° | 0.0° |
| N0W | C0V | C10 | H1 | 180.0° | 179.7° |
| C0V | N0W | C11 | H2 | 179.9° | 180.0° |
| N0W | C0V | C0C | H10 | 179.8° | 180.0° |
| C11 | N0W | C0V | C0C | 180.0° | 180.0° |
| C11 | N0W | C0V | C10 | 0.1° | 0.2° |
| N0W | C11 | C14 | H2 | 180.0° | 179.6° |
| N0W | C11 | C14 | C10 | 0.2° | 0.4° |
| N0W | C11 | C14 | C16 | 179.8° | 179.6° |
| C0C | C0V | C10 | C14 | 179.9° | 179.7° |
| C0C | C0V | C10 | H1 | 0.2° | 0.0° |
| C0V | C10 | C14 | C11 | 0.1° | 0.3° |
| C0V | C10 | C14 | H1 | 180.0° | 179.7° |
| C0V | C10 | C14 | C16 | 179.9° | 179.8° |
| C10 | C0V | C0C | H10 | 0.0° | 0.3° |
| C11 | C14 | C10 | C16 | 179.8° | 179.9° |
| C11 | C14 | C16 | N19 | 132.4° | 130.2° |
| C11 | C14 | C10 | H1 | 179.9° | 180.0° |
| C10 | C14 | C16 | N19 | 47.9° | 49.8° |
| C10 | C14 | C11 | H2 | 179.9° | 180.0° |
| C16 | C14 | C10 | H1 | 0.1° | 0.1° |
| C16 | C14 | C11 | H2 | 0.2° | 0.0° |
| H3 | C17 | C18 | H4 | 0.1° | 0.0° |
| H8 | C02 | C15 | H9 | 0.2° | 0.0° |
| H11 | C7 | H12 | H13 | 120.0° | 120.1° |
| H14 | C8 | H15 | H16 | 119.9° | 120.0° |
