OFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C1 | sing | 1.37Å | 1.46Å | |
| N2 | C1 | doub | 1.31Å | 1.31Å | |
| N2 | C2 | sing | 1.34Å | 1.38Å | |
| C1 | N1 | sing | 1.36Å | 1.40Å | |
| N3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C22 | C16 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.41Å | 1.48Å | |
| C3 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.50Å | |
| C14 | N5 | sing | 1.35Å | 1.33Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| O3 | C23 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C23 | O4 | sing | 1.34Å | 1.36Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | N5 | sing | 1.40Å | 1.46Å | |
| C15 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C21 | sing | 1.43Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | N6 | trip | 1.14Å | 1.16Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C1 | N2 | 122.0° | 118.9° |
| N4 | C1 | N1 | 113.4° | 119.0° |
| C1 | N4 | H15 | 120.0° | 120.0° |
| C1 | N4 | H16 | 120.0° | 120.1° |
| C1 | N2 | C2 | 114.4° | 121.2° |
| N2 | C1 | N1 | 124.6° | 122.1° |
| N2 | C2 | N3 | 125.7° | 133.6° |
| N2 | C2 | C3 | 126.0° | 119.2° |
| C1 | N1 | C4 | 122.6° | 120.2° |
| C1 | N1 | H13 | 118.7° | 119.9° |
| C2 | N3 | C6 | 109.3° | 110.1° |
| N3 | C2 | C3 | 108.3° | 107.2° |
| C2 | N3 | H14 | 125.3° | 125.0° |
| N3 | C6 | C5 | 107.6° | 109.7° |
| N3 | C6 | H1 | 126.2° | 125.2° |
| C6 | N3 | H14 | 125.4° | 125.0° |
| C2 | C3 | C4 | 117.3° | 119.1° |
| C2 | C3 | C5 | 107.2° | 106.4° |
| O2 | C14 | C11 | 124.7° | 120.0° |
| O2 | C14 | N5 | 122.2° | 120.0° |
| N1 | C4 | C3 | 115.1° | 118.2° |
| N1 | C4 | O1 | 121.8° | 120.9° |
| C4 | N1 | H13 | 118.6° | 119.9° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C10 | C9 | C8 | 120.4° | 120.2° |
| C10 | C9 | H4 | 119.8° | 119.9° |
| C9 | C10 | H5 | 119.9° | 120.1° |
| C10 | C11 | C14 | 119.3° | 120.2° |
| C10 | C11 | C12 | 119.9° | 119.7° |
| C11 | C10 | H5 | 120.0° | 120.0° |
| C6 | C5 | C3 | 107.5° | 106.7° |
| C6 | C5 | C7 | 125.1° | 126.7° |
| C5 | C6 | H1 | 126.2° | 125.2° |
| C16 | C22 | C23 | 112.0° | 109.5° |
| C22 | C16 | C17 | 119.3° | 119.9° |
| C22 | C16 | C15 | 121.2° | 119.9° |
| C16 | C22 | H11 | 108.8° | 109.5° |
| C16 | C22 | H12 | 108.8° | 109.5° |
| C22 | C23 | O3 | 126.9° | 120.0° |
| C22 | C23 | O4 | 110.0° | 120.0° |
| C23 | C22 | H11 | 108.8° | 109.5° |
| C23 | C22 | H12 | 108.8° | 109.4° |
| C4 | C3 | C5 | 135.5° | 134.6° |
| C3 | C4 | O1 | 123.1° | 120.9° |
| C3 | C5 | C7 | 127.4° | 126.7° |
| C9 | C8 | C7 | 119.3° | 119.9° |
| C9 | C8 | C13 | 119.5° | 120.3° |
| C8 | C9 | H4 | 119.8° | 119.9° |
| C11 | C14 | N5 | 113.1° | 120.0° |
| C14 | C11 | C12 | 120.9° | 120.1° |
| C14 | N5 | C15 | 125.6° | 120.0° |
| C14 | N5 | H17 | 117.2° | 120.0° |
| O3 | C23 | O4 | 123.1° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.2° |
| C17 | C16 | C15 | 119.5° | 120.3° |
| C16 | C17 | H8 | 119.7° | 119.9° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H8 | 119.7° | 119.9° |
| C17 | C18 | H9 | 120.1° | 120.0° |
| C16 | C15 | N5 | 122.9° | 120.0° |
| C16 | C15 | C20 | 119.7° | 120.0° |
| C5 | C7 | C8 | 106.9° | 109.5° |
| C5 | C7 | H2 | 110.1° | 109.5° |
| C5 | C7 | H3 | 110.1° | 109.5° |
| C23 | O4 | H18 | 109.5° | 117.0° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C11 | C12 | H6 | 120.0° | 120.1° |
| C18 | C19 | C20 | 119.9° | 119.8° |
| C18 | C19 | C21 | 120.4° | 120.1° |
| C19 | C18 | H9 | 120.1° | 120.0° |
| N5 | C15 | C20 | 117.4° | 120.0° |
| C15 | N5 | H17 | 117.2° | 120.0° |
| C15 | C20 | C19 | 120.6° | 119.8° |
| C15 | C20 | H10 | 119.7° | 120.1° |
| C7 | C8 | C13 | 121.2° | 119.8° |
| C8 | C7 | H2 | 110.1° | 109.5° |
| C8 | C7 | H3 | 110.1° | 109.5° |
| C8 | C13 | C12 | 120.2° | 120.1° |
| C8 | C13 | H7 | 119.9° | 119.9° |
| C20 | C19 | C21 | 119.8° | 120.1° |
| C19 | C20 | H10 | 119.7° | 120.1° |
| C19 | C21 | N6 | 179.8° | 180.0° |
| C13 | C12 | H6 | 120.0° | 120.0° |
| C12 | C13 | H7 | 119.9° | 119.9° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H15 | N4 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C1 | N2 | N1 | 180.0° | 179.8° |
| N4 | C1 | N2 | C2 | 180.0° | 179.8° |
| N4 | C1 | N1 | C4 | 179.9° | 179.8° |
| N4 | C1 | N1 | H13 | 0.1° | 0.3° |
| C1 | N4 | H15 | H16 | 180.0° | 180.0° |
| C1 | N2 | C2 | N3 | 180.0° | 180.0° |
| C1 | N2 | C2 | C3 | 0.1° | 0.0° |
| N2 | C1 | N1 | C4 | 0.1° | 0.0° |
| N2 | C1 | N1 | H13 | 179.9° | 179.9° |
| N2 | C1 | N4 | H15 | 0.0° | 179.7° |
| N2 | C1 | N4 | H16 | 180.0° | 0.2° |
| C2 | N2 | C1 | N1 | 0.0° | 0.0° |
| N2 | C2 | N3 | C3 | 179.9° | 180.0° |
| N2 | C2 | N3 | C6 | 179.9° | 180.0° |
| N2 | C2 | C3 | C4 | 0.2° | 0.1° |
| N2 | C2 | C3 | C5 | 179.8° | 180.0° |
| N2 | C2 | N3 | H14 | 0.1° | 0.0° |
| C1 | N1 | C4 | H13 | 180.0° | 179.9° |
| C1 | N1 | C4 | C3 | 0.2° | 0.0° |
| C1 | N1 | C4 | O1 | 179.9° | 180.0° |
| N1 | C1 | N4 | H15 | 180.0° | 0.1° |
| N1 | C1 | N4 | H16 | 0.0° | 180.0° |
| C2 | N3 | C6 | H14 | 180.0° | 180.0° |
| C2 | N3 | C6 | C5 | 0.3° | 0.0° |
| N3 | C2 | C3 | C4 | 179.9° | 180.0° |
| N3 | C2 | C3 | C5 | 0.4° | 0.0° |
| C2 | N3 | C6 | H1 | 179.7° | 180.0° |
| C6 | N3 | C2 | C3 | 0.0° | 0.0° |
| N3 | C6 | C5 | H1 | 180.0° | 180.0° |
| N3 | C6 | C5 | C3 | 0.5° | 0.0° |
| N3 | C6 | C5 | C7 | 178.9° | 180.0° |
| C2 | C3 | C4 | N1 | 0.3° | 0.1° |
| C2 | C3 | C5 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | C5 | 179.3° | 179.9° |
| C2 | C3 | C4 | O1 | 179.9° | 180.0° |
| C2 | C3 | C5 | C7 | 178.8° | 180.0° |
| C3 | C2 | N3 | H14 | 180.0° | 179.9° |
| O2 | C14 | C11 | C10 | 14.3° | 0.1° |
| O2 | C14 | C11 | N5 | 179.9° | 179.9° |
| O2 | C14 | C11 | C12 | 164.4° | 180.0° |
| O2 | C14 | N5 | C15 | 1.0° | 5.6° |
| O2 | C14 | N5 | H17 | 179.0° | 174.4° |
| N1 | C4 | C3 | O1 | 179.9° | 180.0° |
| N1 | C4 | C3 | C5 | 179.6° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C14 | 179.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C9 | C8 | C7 | 179.2° | 180.0° |
| C10 | C9 | C8 | C13 | 0.2° | 0.3° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | C14 | C12 | 178.7° | 180.0° |
| C10 | C11 | C14 | N5 | 165.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.2° |
| C11 | C10 | C9 | H4 | 179.5° | 180.0° |
| C10 | C11 | C12 | H6 | 179.4° | 180.0° |
| C6 | C5 | C3 | C4 | 180.0° | 180.0° |
| C6 | C5 | C3 | C7 | 178.3° | 180.0° |
| C6 | C5 | C7 | C8 | 116.0° | 95.0° |
| C6 | C5 | C7 | H2 | 3.6° | 25.0° |
| C6 | C5 | C7 | H3 | 124.4° | 145.0° |
| C5 | C6 | N3 | H14 | 179.7° | 180.0° |
| C16 | C22 | C23 | H11 | 120.4° | 120.0° |
| C16 | C22 | C23 | H12 | 120.4° | 120.0° |
| C16 | C22 | C23 | O3 | 177.1° | 0.1° |
| C22 | C16 | C17 | C15 | 179.6° | 180.0° |
| C22 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C22 | C23 | O4 | 2.8° | 180.0° |
| C22 | C16 | C15 | N5 | 0.0° | 0.1° |
| C22 | C16 | C15 | C20 | 179.8° | 179.7° |
| C22 | C16 | C17 | H8 | 0.0° | 0.0° |
| C16 | C22 | H11 | H12 | 118.8° | 120.1° |
| C22 | C23 | O3 | O4 | 179.9° | 179.9° |
| C23 | C22 | C16 | C17 | 65.8° | 95.1° |
| C23 | C22 | C16 | C15 | 114.7° | 85.0° |
| C23 | C22 | H11 | H12 | 118.8° | 120.0° |
| C22 | C23 | O4 | H18 | 179.9° | 180.0° |
| C4 | C3 | C5 | C7 | 1.8° | 0.0° |
| C3 | C4 | N1 | H13 | 179.8° | 180.0° |
| C5 | C3 | C4 | O1 | 0.5° | 0.0° |
| C3 | C5 | C7 | C8 | 62.0° | 85.0° |
| C3 | C5 | C6 | H1 | 179.5° | 180.0° |
| C3 | C5 | C7 | H2 | 178.4° | 155.0° |
| C3 | C5 | C7 | H3 | 57.6° | 35.0° |
| C9 | C8 | C7 | C5 | 33.3° | 89.7° |
| C9 | C8 | C7 | C13 | 179.0° | 179.7° |
| C9 | C8 | C13 | C12 | 0.5° | 0.5° |
| C9 | C8 | C7 | H2 | 86.3° | 150.2° |
| C9 | C8 | C7 | H3 | 152.9° | 30.3° |
| C8 | C9 | C10 | H5 | 179.5° | 180.0° |
| C9 | C8 | C13 | H7 | 179.5° | 179.8° |
| C11 | C14 | N5 | C15 | 178.9° | 174.5° |
| C14 | C11 | C12 | C13 | 179.3° | 179.8° |
| C14 | C11 | C10 | H5 | 0.4° | 0.0° |
| C14 | C11 | C12 | H6 | 0.7° | 0.0° |
| C11 | C14 | N5 | H17 | 1.1° | 5.5° |
| C14 | N5 | C15 | C16 | 64.3° | 155.5° |
| N5 | C14 | C11 | C12 | 15.5° | 0.1° |
| C14 | N5 | C15 | H17 | 180.0° | 180.0° |
| C14 | N5 | C15 | C20 | 115.5° | 24.9° |
| O1 | C4 | N1 | H13 | 0.1° | 0.1° |
| O3 | C23 | C22 | H11 | 56.8° | 120.0° |
| O3 | C23 | C22 | H12 | 62.5° | 120.0° |
| O3 | C23 | O4 | H18 | 0.0° | 0.0° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C15 | N5 | 179.5° | 180.0° |
| C17 | C16 | C15 | C20 | 0.3° | 0.3° |
| C16 | C17 | C18 | H9 | 179.6° | 179.9° |
| C17 | C16 | C22 | H11 | 54.6° | 25.0° |
| C17 | C16 | C22 | H12 | 173.9° | 145.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C18 | C19 | H9 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C17 | C18 | C19 | C21 | 179.9° | 179.9° |
| C16 | C15 | N5 | C20 | 179.8° | 179.7° |
| C16 | C15 | C20 | C19 | 0.1° | 0.6° |
| C15 | C16 | C17 | H8 | 179.5° | 180.0° |
| C16 | C15 | C20 | H10 | 179.9° | 179.7° |
| C15 | C16 | C22 | H11 | 124.9° | 155.0° |
| C15 | C16 | C22 | H12 | 5.7° | 34.9° |
| C16 | C15 | N5 | H17 | 115.7° | 24.6° |
| C5 | C7 | C8 | H2 | 119.6° | 120.0° |
| C5 | C7 | C8 | H3 | 119.6° | 120.0° |
| C5 | C7 | C8 | C13 | 145.7° | 90.0° |
| C7 | C5 | C6 | H1 | 1.2° | 0.0° |
| C5 | C7 | H2 | H3 | 121.2° | 120.0° |
| O4 | C23 | C22 | H11 | 123.1° | 60.0° |
| O4 | C23 | C22 | H12 | 117.6° | 60.1° |
| C11 | C12 | C13 | C8 | 0.1° | 0.5° |
| C11 | C12 | C13 | H6 | 180.0° | 179.8° |
| C12 | C11 | C10 | H5 | 179.1° | 180.0° |
| C11 | C12 | C13 | H7 | 179.9° | 179.8° |
| C18 | C19 | C20 | C15 | 0.0° | 0.6° |
| C18 | C19 | C20 | C21 | 179.9° | 179.8° |
| C18 | C19 | C21 | N6 | 166.8° | 78.8° |
| C19 | C18 | C17 | H8 | 179.6° | 180.0° |
| C18 | C19 | C20 | H10 | 180.0° | 179.7° |
| N5 | C15 | C20 | C19 | 179.7° | 179.8° |
| N5 | C15 | C20 | H10 | 0.3° | 0.1° |
| C15 | C20 | C19 | H10 | 180.0° | 179.7° |
| C15 | C20 | C19 | C21 | 179.9° | 179.7° |
| C20 | C15 | N5 | H17 | 64.5° | 155.1° |
| C7 | C8 | C13 | C12 | 179.5° | 179.8° |
| C8 | C7 | H2 | H3 | 121.2° | 120.0° |
| C7 | C8 | C9 | H4 | 0.8° | 0.0° |
| C7 | C8 | C13 | H7 | 0.5° | 0.0° |
| C8 | C13 | C12 | H7 | 180.0° | 179.7° |
| C13 | C8 | C7 | H2 | 94.7° | 30.0° |
| C13 | C8 | C7 | H3 | 26.1° | 150.0° |
| C13 | C8 | C9 | H4 | 179.8° | 179.7° |
| C8 | C13 | C12 | H6 | 179.9° | 179.7° |
| C20 | C19 | C21 | N6 | 13.3° | 101.0° |
| C20 | C19 | C18 | H9 | 179.8° | 179.8° |
| C21 | C19 | C18 | H9 | 0.1° | 0.0° |
| C21 | C19 | C20 | H10 | 0.1° | 0.0° |
| H1 | C6 | N3 | H14 | 0.3° | 0.0° |
| H4 | C9 | C10 | H5 | 0.5° | 0.0° |
| H6 | C12 | C13 | H7 | 0.1° | 0.0° |
| H8 | C17 | C18 | H9 | 0.4° | 0.1° |
