OEP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C21 | doub | 1.21Å | 1.22Å | |
| C21 | C19 | sing | 1.48Å | 1.50Å | |
| C21 | O4 | sing | 1.35Å | 1.36Å | |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C4 | sing | 1.37Å | 1.46Å | |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C22 | sing | 1.51Å | 1.51Å | |
| O6 | C23 | doub | 1.21Å | 1.36Å | |
| C15 | N5 | sing | 1.40Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C14 | N5 | sing | 1.35Å | 1.33Å | |
| C14 | C11 | sing | 1.48Å | 1.50Å | |
| C4 | N2 | sing | 1.36Å | 1.38Å | |
| C4 | N1 | doub | 1.31Å | 1.29Å | |
| C23 | O5 | sing | 1.34Å | 1.23Å | |
| N2 | C3 | sing | 1.35Å | 1.37Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | C2 | sing | 1.41Å | 1.46Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.41Å | Aromatic |
| N3 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | 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 | |
| O5 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C21 | C19 | 127.2° | 120.0° |
| O3 | C21 | O4 | 123.5° | 120.0° |
| C19 | C21 | O4 | 109.4° | 120.0° |
| C21 | C19 | C18 | 121.3° | 120.1° |
| C21 | C19 | C20 | 119.0° | 120.1° |
| C21 | O4 | H18 | 109.5° | 117.0° |
| C19 | C18 | C17 | 119.4° | 120.0° |
| C18 | C19 | C20 | 119.8° | 119.8° |
| C19 | C18 | H5 | 120.3° | 120.0° |
| C18 | C17 | C16 | 121.1° | 120.2° |
| C18 | C17 | H4 | 119.5° | 119.8° |
| C17 | C18 | H5 | 120.3° | 120.0° |
| C19 | C20 | C15 | 121.3° | 119.7° |
| C19 | C20 | H6 | 119.4° | 120.1° |
| C17 | C16 | C15 | 119.0° | 120.2° |
| C17 | C16 | C22 | 118.3° | 119.9° |
| C16 | C17 | H4 | 119.5° | 119.9° |
| N4 | C4 | N2 | 117.2° | 118.9° |
| N4 | C4 | N1 | 121.8° | 118.9° |
| C4 | N4 | H15 | 120.0° | 120.0° |
| C4 | N4 | H16 | 120.0° | 120.0° |
| O2 | C14 | N5 | 123.7° | 120.0° |
| O2 | C14 | C11 | 126.2° | 120.0° |
| C20 | C15 | C16 | 119.4° | 120.1° |
| C20 | C15 | N5 | 115.3° | 120.0° |
| C15 | C20 | H6 | 119.4° | 120.2° |
| C15 | C16 | C22 | 122.6° | 119.9° |
| C16 | C15 | N5 | 125.2° | 120.0° |
| C16 | C22 | C23 | 110.8° | 109.5° |
| C16 | C22 | H7 | 109.1° | 109.5° |
| C16 | C22 | H8 | 109.1° | 109.5° |
| O6 | C23 | C22 | 109.9° | 120.0° |
| O6 | C23 | O5 | 122.7° | 120.0° |
| C15 | N5 | C14 | 130.5° | 120.0° |
| C15 | N5 | H17 | 114.7° | 120.0° |
| C22 | C23 | O5 | 127.4° | 120.0° |
| C23 | C22 | H7 | 109.2° | 109.4° |
| C23 | C22 | H8 | 109.1° | 109.5° |
| N5 | C14 | C11 | 110.1° | 120.0° |
| C14 | N5 | H17 | 114.7° | 120.0° |
| C14 | C11 | C10 | 120.8° | 120.1° |
| C14 | C11 | C12 | 119.6° | 120.2° |
| N2 | C4 | N1 | 121.0° | 122.1° |
| C4 | N2 | C3 | 128.0° | 120.2° |
| C4 | N2 | H13 | 116.0° | 119.9° |
| C4 | N1 | C1 | 116.0° | 121.2° |
| C23 | O5 | H19 | 109.5° | 117.0° |
| N2 | C3 | O1 | 120.3° | 120.8° |
| N2 | C3 | C2 | 110.8° | 118.3° |
| C3 | N2 | H13 | 116.0° | 119.9° |
| N1 | C1 | C2 | 126.1° | 119.2° |
| N1 | C1 | N3 | 125.2° | 133.6° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C10 | C11 | C12 | 119.6° | 119.7° |
| C11 | C10 | H1 | 120.1° | 120.1° |
| C10 | C9 | C8 | 120.6° | 120.1° |
| C9 | C10 | H1 | 120.1° | 120.1° |
| C10 | C9 | H12 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C11 | C12 | H2 | 119.8° | 120.0° |
| O1 | C3 | C2 | 128.8° | 120.9° |
| C3 | C2 | C1 | 118.0° | 119.1° |
| C3 | C2 | C5 | 135.0° | 134.6° |
| C2 | C1 | N3 | 108.7° | 107.2° |
| C1 | C2 | C5 | 107.0° | 106.3° |
| C1 | N3 | C6 | 108.8° | 110.1° |
| C1 | N3 | H14 | 125.6° | 124.9° |
| C9 | C8 | C13 | 119.5° | 120.3° |
| C9 | C8 | C7 | 119.8° | 119.9° |
| C8 | C9 | H12 | 119.7° | 119.9° |
| C12 | C13 | C8 | 120.0° | 120.1° |
| C13 | C12 | H2 | 119.7° | 120.1° |
| C12 | C13 | H3 | 120.0° | 119.9° |
| C2 | C5 | C6 | 107.2° | 106.7° |
| C2 | C5 | C7 | 127.4° | 126.6° |
| N3 | C6 | C5 | 108.2° | 109.7° |
| N3 | C6 | H9 | 125.9° | 125.2° |
| C6 | N3 | H14 | 125.6° | 125.0° |
| C13 | C8 | C7 | 120.7° | 119.8° |
| C8 | C13 | H3 | 120.0° | 119.9° |
| C8 | C7 | C5 | 108.1° | 109.5° |
| C8 | C7 | H10 | 109.8° | 109.5° |
| C8 | C7 | H11 | 109.8° | 109.5° |
| C6 | C5 | C7 | 125.4° | 126.7° |
| C5 | C6 | H9 | 125.9° | 125.2° |
| C5 | C7 | H10 | 109.8° | 109.5° |
| C5 | C7 | H11 | 109.8° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H15 | N4 | H16 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C21 | C19 | O4 | 179.2° | 180.0° |
| O3 | C21 | C19 | C18 | 51.9° | 180.0° |
| O3 | C21 | C19 | C20 | 128.2° | 0.3° |
| O3 | C21 | O4 | H18 | 0.0° | 0.1° |
| C21 | C19 | C18 | C20 | 179.9° | 179.7° |
| C21 | C19 | C18 | C17 | 180.0° | 180.0° |
| C21 | C19 | C20 | C15 | 180.0° | 179.7° |
| C21 | C19 | C18 | H5 | 0.0° | 0.3° |
| C21 | C19 | C20 | H6 | 0.1° | 0.3° |
| C19 | C21 | O4 | H18 | 179.3° | 179.9° |
| O4 | C21 | C19 | C18 | 128.9° | 0.0° |
| O4 | C21 | C19 | C20 | 51.1° | 179.7° |
| C19 | C18 | C17 | H5 | 180.0° | 179.6° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C19 | C20 | C15 | 0.0° | 0.6° |
| C19 | C18 | C17 | H4 | 179.9° | 179.9° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.4° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | C22 | 179.9° | 180.0° |
| C19 | C20 | C15 | H6 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 0.1° | 0.6° |
| C19 | C20 | C15 | N5 | 180.0° | 179.7° |
| C20 | C19 | C18 | H5 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C17 | C16 | C15 | C22 | 180.0° | 180.0° |
| C17 | C16 | C15 | N5 | 179.9° | 180.0° |
| C17 | C16 | C22 | C23 | 50.3° | 95.0° |
| C16 | C17 | C18 | H5 | 179.9° | 179.7° |
| C17 | C16 | C22 | H7 | 69.9° | 25.0° |
| C17 | C16 | C22 | H8 | 170.5° | 144.9° |
| N4 | C4 | N2 | N1 | 179.8° | 179.3° |
| N4 | C4 | N2 | C3 | 180.0° | 180.0° |
| N4 | C4 | N1 | C1 | 179.9° | 179.8° |
| N4 | C4 | N2 | H13 | 0.0° | 0.7° |
| C4 | N4 | H15 | H16 | 180.0° | 180.0° |
| O2 | C14 | N5 | C15 | 0.6° | 4.6° |
| O2 | C14 | N5 | C11 | 179.3° | 180.0° |
| O2 | C14 | C11 | C10 | 3.4° | 0.0° |
| O2 | C14 | C11 | C12 | 175.5° | 180.0° |
| O2 | C14 | N5 | H17 | 179.3° | 175.4° |
| C20 | C15 | C16 | N5 | 180.0° | 179.7° |
| C20 | C15 | C16 | C22 | 179.9° | 179.7° |
| C20 | C15 | N5 | C14 | 125.9° | 34.8° |
| C20 | C15 | N5 | H17 | 54.1° | 145.2° |
| C15 | C16 | C22 | C23 | 129.7° | 85.0° |
| C16 | C15 | N5 | C14 | 54.1° | 145.0° |
| C15 | C16 | C17 | H4 | 179.9° | 180.0° |
| C16 | C15 | C20 | H6 | 180.0° | 180.0° |
| C15 | C16 | C22 | H7 | 110.0° | 155.0° |
| C15 | C16 | C22 | H8 | 9.5° | 35.1° |
| C16 | C15 | N5 | H17 | 125.9° | 35.0° |
| C16 | C22 | C23 | O6 | 77.3° | 0.1° |
| C22 | C16 | C15 | N5 | 0.1° | 0.0° |
| C16 | C22 | C23 | H7 | 120.2° | 120.0° |
| C16 | C22 | C23 | H8 | 120.2° | 120.1° |
| C16 | C22 | C23 | O5 | 102.5° | 180.0° |
| C22 | C16 | C17 | H4 | 0.1° | 0.0° |
| C16 | C22 | H7 | H8 | 119.4° | 120.0° |
| O6 | C23 | C22 | O5 | 179.8° | 179.9° |
| O6 | C23 | C22 | H7 | 42.9° | 120.1° |
| O6 | C23 | C22 | H8 | 162.5° | 120.0° |
| O6 | C23 | O5 | H19 | 0.0° | 0.0° |
| C15 | N5 | C14 | H17 | 180.0° | 180.0° |
| C15 | N5 | C14 | C11 | 178.6° | 175.5° |
| N5 | C15 | C20 | H6 | 0.0° | 0.3° |
| C23 | C22 | H7 | H8 | 119.4° | 120.0° |
| C22 | C23 | O5 | H19 | 179.7° | 179.9° |
| N5 | C14 | C11 | C10 | 177.3° | 180.0° |
| N5 | C14 | C11 | C12 | 3.7° | 0.1° |
| C14 | C11 | C10 | C12 | 178.9° | 180.0° |
| C14 | C11 | C10 | C9 | 179.9° | 180.0° |
| C14 | C11 | C12 | C13 | 179.6° | 179.9° |
| C14 | C11 | C10 | H1 | 0.1° | 0.3° |
| C14 | C11 | C12 | H2 | 0.4° | 0.0° |
| C11 | C14 | N5 | H17 | 1.4° | 4.5° |
| C4 | N2 | C3 | H13 | 180.0° | 179.3° |
| N2 | C4 | N1 | C1 | 0.1° | 0.5° |
| C4 | N2 | C3 | O1 | 179.9° | 179.6° |
| C4 | N2 | C3 | C2 | 0.0° | 0.5° |
| N2 | C4 | N4 | H15 | 179.8° | 0.0° |
| N2 | C4 | N4 | H16 | 0.1° | 180.0° |
| N1 | C4 | N2 | C3 | 0.1° | 0.7° |
| C4 | N1 | C1 | C2 | 0.0° | 0.1° |
| C4 | N1 | C1 | N3 | 180.0° | 179.7° |
| N1 | C4 | N2 | H13 | 179.9° | 180.0° |
| N1 | C4 | N4 | H15 | 0.0° | 179.3° |
| N1 | C4 | N4 | H16 | 180.0° | 0.7° |
| O5 | C23 | C22 | H7 | 137.3° | 60.0° |
| O5 | C23 | C22 | H8 | 17.7° | 59.9° |
| N2 | C3 | O1 | C2 | 179.9° | 180.0° |
| N2 | C3 | C2 | C1 | 0.1° | 0.1° |
| N2 | C3 | C2 | C5 | 179.7° | 179.9° |
| N1 | C1 | C2 | C3 | 0.1° | 0.1° |
| N1 | C1 | C2 | N3 | 180.0° | 179.8° |
| N1 | C1 | C2 | C5 | 179.8° | 179.8° |
| N1 | C1 | N3 | C6 | 179.9° | 179.8° |
| N1 | C1 | N3 | H14 | 0.1° | 0.2° |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 1.2° | 0.1° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C10 | C11 | C12 | H2 | 179.3° | 180.0° |
| C11 | C10 | C9 | H12 | 178.8° | 180.0° |
| C9 | C10 | C11 | C12 | 1.0° | 0.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 1.1° | 0.1° |
| C10 | C9 | C8 | C7 | 179.7° | 180.0° |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.6° | 0.1° |
| C12 | C11 | C10 | H1 | 179.0° | 179.7° |
| C11 | C12 | C13 | H3 | 179.4° | 180.0° |
| O1 | C3 | C2 | C1 | 180.0° | 180.0° |
| O1 | C3 | C2 | C5 | 0.3° | 0.1° |
| O1 | C3 | N2 | H13 | 0.1° | 0.3° |
| C3 | C2 | C1 | C5 | 179.7° | 179.9° |
| C3 | C2 | C1 | N3 | 179.9° | 179.9° |
| C3 | C2 | C5 | C6 | 180.0° | 179.9° |
| C3 | C2 | C5 | C7 | 1.3° | 0.2° |
| C2 | C3 | N2 | H13 | 180.0° | 179.8° |
| C2 | C1 | N3 | C6 | 0.1° | 0.0° |
| C1 | C2 | C5 | C6 | 0.4° | 0.1° |
| C1 | C2 | C5 | C7 | 179.1° | 180.0° |
| C2 | C1 | N3 | H14 | 179.9° | 180.0° |
| N3 | C1 | C2 | C5 | 0.2° | 0.1° |
| C1 | N3 | C6 | H14 | 180.0° | 179.9° |
| C1 | N3 | C6 | C5 | 0.3° | 0.0° |
| C1 | N3 | C6 | H9 | 179.6° | 180.0° |
| C9 | C8 | C13 | C12 | 0.8° | 0.0° |
| C9 | C8 | C13 | C7 | 179.2° | 179.9° |
| C9 | C8 | C7 | C5 | 37.0° | 89.9° |
| C8 | C9 | C10 | H1 | 178.8° | 179.8° |
| C9 | C8 | C13 | H3 | 179.2° | 179.9° |
| C9 | C8 | C7 | H10 | 156.8° | 150.0° |
| C9 | C8 | C7 | H11 | 82.8° | 30.1° |
| C12 | C13 | C8 | H3 | 180.0° | 179.9° |
| C12 | C13 | C8 | C7 | 180.0° | 179.9° |
| C2 | C5 | C6 | N3 | 0.4° | 0.0° |
| C2 | C5 | C7 | C8 | 59.0° | 85.0° |
| C2 | C5 | C6 | C7 | 178.8° | 179.9° |
| C2 | C5 | C6 | H9 | 179.5° | 179.9° |
| C2 | C5 | C7 | H10 | 60.8° | 154.9° |
| C2 | C5 | C7 | H11 | 178.8° | 35.0° |
| N3 | C6 | C5 | H9 | 180.0° | 180.0° |
| N3 | C6 | C5 | C7 | 179.2° | 179.9° |
| C13 | C8 | C7 | C5 | 143.8° | 90.0° |
| C8 | C13 | C12 | H2 | 179.4° | 180.0° |
| C13 | C8 | C7 | H10 | 24.0° | 30.0° |
| C13 | C8 | C7 | H11 | 96.4° | 150.0° |
| C13 | C8 | C9 | H12 | 178.9° | 180.0° |
| C8 | C7 | C5 | C6 | 119.5° | 95.1° |
| C8 | C7 | C5 | H10 | 119.8° | 120.0° |
| C8 | C7 | C5 | H11 | 119.8° | 120.0° |
| C7 | C8 | C13 | H3 | 0.0° | 0.0° |
| C8 | C7 | H10 | H11 | 120.6° | 120.0° |
| C7 | C8 | C9 | H12 | 0.3° | 0.1° |
| C6 | C5 | C7 | H10 | 120.7° | 25.0° |
| C6 | C5 | C7 | H11 | 0.3° | 144.9° |
| C5 | C6 | N3 | H14 | 179.7° | 179.9° |
| C7 | C5 | C6 | H9 | 0.8° | 0.0° |
| C5 | C7 | H10 | H11 | 120.6° | 120.0° |
| H1 | C10 | C9 | H12 | 1.2° | 0.3° |
| H2 | C12 | C13 | H3 | 0.6° | 0.1° |
| H4 | C17 | C18 | H5 | 0.1° | 0.3° |
| H9 | C6 | N3 | H14 | 0.4° | 0.1° |
