V1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.44Å | |
| C21 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | C12 | doub | 1.21Å | 1.22Å | |
| N2 | C12 | sing | 1.35Å | 1.39Å | |
| N2 | C1 | sing | 1.34Å | 1.40Å | |
| C12 | C2 | sing | 1.51Å | 1.50Å | |
| C20 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| C2 | C11 | sing | 1.53Å | 1.55Å | |
| C4 | C11 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N3 | C14 | 118.8° | 122.9° |
| N3 | C15 | C16 | 124.8° | 120.0° |
| N3 | C15 | H13 | 117.6° | 120.0° |
| N3 | C14 | C13 | 122.2° | 121.8° |
| N3 | C14 | H2 | 118.9° | 119.1° |
| C15 | C16 | C17 | 123.5° | 122.0° |
| C15 | C16 | C21 | 117.0° | 118.6° |
| C16 | C15 | H13 | 117.6° | 120.0° |
| C14 | C13 | C21 | 119.7° | 118.5° |
| C14 | C13 | N2 | 120.4° | 120.7° |
| C13 | C14 | H2 | 118.9° | 119.1° |
| C17 | C16 | C21 | 119.6° | 119.4° |
| C16 | C17 | C18 | 119.9° | 119.5° |
| C16 | C17 | H14 | 120.1° | 120.3° |
| C16 | C21 | C13 | 117.5° | 118.2° |
| C16 | C21 | C20 | 118.9° | 119.6° |
| C17 | C18 | C19 | 120.8° | 121.1° |
| C18 | C17 | H14 | 120.0° | 120.2° |
| C17 | C18 | H15 | 119.6° | 119.4° |
| C21 | C13 | N2 | 119.8° | 120.7° |
| C13 | C21 | C20 | 123.6° | 122.2° |
| C13 | N2 | C12 | 123.8° | 124.2° |
| C13 | N2 | C1 | 127.8° | 124.2° |
| C21 | C20 | C19 | 120.3° | 119.5° |
| C21 | C20 | H17 | 119.9° | 120.2° |
| C18 | C19 | C20 | 120.5° | 121.0° |
| C19 | C18 | H15 | 119.6° | 119.5° |
| C18 | C19 | H16 | 119.7° | 119.5° |
| O2 | C12 | N2 | 123.5° | 127.4° |
| O2 | C12 | C2 | 125.8° | 127.4° |
| C12 | N2 | C1 | 108.3° | 111.6° |
| N2 | C12 | C2 | 110.7° | 105.2° |
| N2 | C1 | O1 | 125.2° | 123.8° |
| N2 | C1 | N1 | 107.6° | 112.4° |
| C12 | C2 | C3 | 115.8° | 115.9° |
| C12 | C2 | N1 | 98.9° | 104.7° |
| C12 | C2 | C11 | 116.9° | 115.9° |
| C20 | C19 | H16 | 119.8° | 119.5° |
| C19 | C20 | H17 | 119.9° | 120.3° |
| O1 | C1 | N1 | 127.2° | 123.8° |
| C1 | N1 | C2 | 114.0° | 106.1° |
| C1 | N1 | H10 | 123.0° | 127.0° |
| C2 | C3 | C4 | 90.1° | 86.8° |
| C3 | C2 | N1 | 118.8° | 116.1° |
| C3 | C2 | C11 | 88.9° | 88.1° |
| C2 | C3 | H11 | 114.0° | 113.7° |
| C2 | C3 | H12 | 114.1° | 113.7° |
| C3 | C4 | C11 | 89.2° | 87.3° |
| C3 | C4 | C5 | 115.9° | 113.6° |
| C3 | C4 | H1 | 109.8° | 113.7° |
| C4 | C3 | H11 | 114.1° | 113.7° |
| C4 | C3 | H12 | 114.0° | 113.7° |
| N1 | C2 | C11 | 119.0° | 116.1° |
| C2 | N1 | H10 | 123.0° | 126.9° |
| C2 | C11 | C4 | 90.0° | 86.8° |
| C2 | C11 | H4 | 114.1° | 113.7° |
| C2 | C11 | H5 | 114.1° | 113.8° |
| C11 | C4 | C5 | 120.1° | 113.6° |
| C11 | C4 | H1 | 109.8° | 113.6° |
| C4 | C11 | H4 | 114.1° | 113.6° |
| C4 | C11 | H5 | 114.1° | 113.7° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | C10 | 120.8° | 120.0° |
| C5 | C4 | H1 | 110.3° | 112.8° |
| C6 | C5 | C10 | 117.9° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H3 | 119.5° | 120.0° |
| C5 | C10 | C9 | 121.1° | 120.0° |
| C5 | C10 | H9 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | H3 | 119.5° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.0° |
| C10 | C9 | H8 | 119.8° | 120.0° |
| C9 | C10 | H9 | 119.5° | 120.0° |
| C7 | C8 | C9 | 119.3° | 120.0° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C7 | C8 | H7 | 120.4° | 120.0° |
| C9 | C8 | H7 | 120.3° | 120.0° |
| C8 | C9 | H8 | 119.9° | 120.0° |
| H4 | C11 | H5 | 109.5° | 112.9° |
| H11 | C3 | H12 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C15 | C16 | H13 | 180.0° | 180.0° |
| C15 | N3 | C14 | C13 | 0.9° | 0.0° |
| N3 | C15 | C16 | C17 | 179.9° | 179.9° |
| N3 | C15 | C16 | C21 | 0.9° | 0.3° |
| C15 | N3 | C14 | H2 | 179.1° | 179.7° |
| C14 | N3 | C15 | C16 | 0.5° | 0.0° |
| N3 | C14 | C13 | H2 | 180.0° | 179.8° |
| N3 | C14 | C13 | C21 | 1.8° | 0.3° |
| N3 | C14 | C13 | N2 | 178.7° | 179.7° |
| C14 | N3 | C15 | H13 | 179.5° | 179.9° |
| C15 | C16 | C17 | C21 | 179.1° | 179.8° |
| C15 | C16 | C17 | C18 | 179.3° | 180.0° |
| C15 | C16 | C21 | C13 | 0.0° | 0.6° |
| C15 | C16 | C21 | C20 | 179.9° | 179.7° |
| C15 | C16 | C17 | H14 | 0.7° | 0.1° |
| C14 | C13 | C21 | C16 | 1.2° | 0.6° |
| C14 | C13 | C21 | N2 | 177.0° | 180.0° |
| C14 | C13 | C21 | C20 | 178.9° | 179.7° |
| C14 | C13 | N2 | C12 | 70.8° | 90.0° |
| C14 | C13 | N2 | C1 | 105.1° | 90.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C17 | C16 | C21 | C13 | 179.2° | 179.6° |
| C17 | C16 | C21 | C20 | 0.7° | 0.5° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C16 | C15 | H13 | 0.1° | 0.0° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.2° | 0.2° |
| C16 | C21 | C13 | C20 | 179.9° | 179.1° |
| C16 | C21 | C13 | N2 | 178.2° | 179.4° |
| C16 | C21 | C20 | C19 | 1.1° | 0.6° |
| C21 | C16 | C15 | H13 | 179.1° | 179.8° |
| C21 | C16 | C17 | H14 | 179.8° | 179.7° |
| C16 | C21 | C20 | H17 | 178.9° | 179.7° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H16 | 179.6° | 180.0° |
| C21 | C13 | N2 | C12 | 106.2° | 90.0° |
| C21 | C13 | N2 | C1 | 78.0° | 90.0° |
| C13 | C21 | C20 | C19 | 178.8° | 179.6° |
| C21 | C13 | C14 | H2 | 178.2° | 180.0° |
| C13 | C21 | C20 | H17 | 1.2° | 0.6° |
| N2 | C13 | C21 | C20 | 1.9° | 0.4° |
| C13 | N2 | C12 | O2 | 8.9° | 0.0° |
| C13 | N2 | C12 | C1 | 176.6° | 180.0° |
| C13 | N2 | C12 | C2 | 171.9° | 180.0° |
| C13 | N2 | C1 | O1 | 3.8° | 0.1° |
| C13 | N2 | C1 | N1 | 176.3° | 179.9° |
| N2 | C13 | C14 | H2 | 1.3° | 0.0° |
| C21 | C20 | C19 | C18 | 1.0° | 0.3° |
| C21 | C20 | C19 | H17 | 180.0° | 179.7° |
| C21 | C20 | C19 | H16 | 179.0° | 179.7° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | H17 | 179.0° | 180.0° |
| O2 | C12 | N2 | C2 | 179.2° | 180.0° |
| O2 | C12 | N2 | C1 | 174.5° | 180.0° |
| O2 | C12 | C2 | C3 | 59.6° | 50.6° |
| O2 | C12 | C2 | N1 | 172.3° | 180.0° |
| O2 | C12 | C2 | C11 | 43.3° | 50.7° |
| C12 | N2 | C1 | O1 | 179.8° | 179.9° |
| C12 | N2 | C1 | N1 | 0.1° | 0.0° |
| N2 | C12 | C2 | C3 | 121.2° | 129.3° |
| N2 | C12 | C2 | N1 | 6.9° | 0.0° |
| N2 | C12 | C2 | C11 | 136.0° | 129.4° |
| C1 | N2 | C12 | C2 | 4.7° | 0.0° |
| N2 | C1 | O1 | N1 | 179.9° | 179.9° |
| N2 | C1 | N1 | C2 | 4.8° | 0.0° |
| N2 | C1 | N1 | H10 | 175.2° | 179.9° |
| C12 | C2 | N1 | C1 | 7.0° | 0.0° |
| C12 | C2 | C3 | N1 | 117.5° | 123.6° |
| C12 | C2 | C3 | C11 | 119.6° | 118.1° |
| C12 | C2 | C3 | C4 | 109.6° | 93.2° |
| C12 | C2 | N1 | C11 | 127.7° | 129.2° |
| C12 | C2 | C11 | C4 | 108.6° | 93.2° |
| C12 | C2 | C11 | H4 | 7.9° | 152.3° |
| C12 | C2 | C11 | H5 | 134.8° | 21.3° |
| C12 | C2 | N1 | H10 | 173.0° | 179.9° |
| C12 | C2 | C3 | H11 | 133.8° | 21.2° |
| C12 | C2 | C3 | H12 | 7.0° | 152.3° |
| C20 | C19 | C18 | H15 | 179.5° | 180.0° |
| O1 | C1 | N1 | C2 | 175.3° | 179.9° |
| O1 | C1 | N1 | H10 | 4.7° | 0.2° |
| C1 | N1 | C2 | C3 | 119.0° | 129.2° |
| C1 | N1 | C2 | H10 | 180.0° | 179.9° |
| C1 | N1 | C2 | C11 | 134.7° | 129.2° |
| C2 | C3 | C4 | H11 | 116.6° | 114.5° |
| C2 | C3 | C4 | H12 | 116.6° | 114.5° |
| C3 | C2 | N1 | C11 | 106.3° | 101.6° |
| C2 | C3 | C4 | C11 | 10.0° | 24.7° |
| C2 | C3 | C4 | C5 | 133.5° | 139.3° |
| C2 | C3 | C4 | H1 | 100.8° | 89.9° |
| C3 | C2 | C11 | H4 | 126.5° | 89.6° |
| C3 | C2 | C11 | H5 | 106.6° | 139.4° |
| C3 | C2 | N1 | H10 | 61.0° | 50.9° |
| C2 | C3 | H11 | H12 | 129.2° | 131.4° |
| C4 | C3 | C2 | N1 | 132.9° | 143.2° |
| C3 | C4 | C11 | C5 | 119.8° | 114.6° |
| C3 | C4 | C11 | H1 | 110.8° | 114.7° |
| C3 | C4 | C5 | H1 | 125.5° | 131.2° |
| C3 | C4 | C5 | C6 | 119.8° | 142.3° |
| C3 | C4 | C5 | C10 | 58.1° | 38.0° |
| C3 | C4 | C11 | H4 | 126.5° | 89.8° |
| C3 | C4 | C11 | H5 | 106.6° | 139.3° |
| C4 | C3 | H11 | H12 | 129.2° | 131.4° |
| N1 | C2 | C11 | C4 | 132.7° | 143.2° |
| N1 | C2 | C11 | H4 | 110.8° | 28.8° |
| N1 | C2 | C11 | H5 | 16.1° | 102.3° |
| N1 | C2 | C3 | H11 | 16.3° | 102.3° |
| N1 | C2 | C3 | H12 | 110.5° | 28.7° |
| C2 | C11 | C4 | H4 | 116.6° | 114.5° |
| C2 | C11 | C4 | H5 | 116.6° | 114.6° |
| C2 | C11 | C4 | C5 | 129.8° | 139.2° |
| C2 | C11 | C4 | H1 | 100.8° | 90.1° |
| C2 | C11 | H4 | H5 | 129.3° | 131.5° |
| C11 | C2 | N1 | H10 | 45.3° | 50.7° |
| C11 | C2 | C3 | H11 | 106.6° | 139.3° |
| C11 | C2 | C3 | H12 | 126.5° | 89.6° |
| C11 | C4 | C5 | H1 | 129.2° | 131.1° |
| C11 | C4 | C5 | C6 | 135.0° | 120.0° |
| C11 | C4 | C5 | C10 | 47.2° | 59.7° |
| C4 | C11 | H4 | H5 | 129.2° | 131.4° |
| C11 | C4 | C3 | H11 | 106.5° | 139.1° |
| C11 | C4 | C3 | H12 | 126.6° | 89.8° |
| C4 | C5 | C6 | C10 | 177.9° | 179.7° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C4 | C5 | C10 | C9 | 178.9° | 179.8° |
| C4 | C5 | C6 | H3 | 0.8° | 0.1° |
| C5 | C4 | C11 | H4 | 113.7° | 24.8° |
| C5 | C4 | C11 | H5 | 13.2° | 106.1° |
| C4 | C5 | C10 | H9 | 1.0° | 0.0° |
| C5 | C4 | C3 | H11 | 16.9° | 106.3° |
| C5 | C4 | C3 | H12 | 109.9° | 24.8° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 1.0° | 0.5° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C5 | C4 | H1 | 5.7° | 11.1° |
| C5 | C6 | C7 | H6 | 179.4° | 180.0° |
| C6 | C5 | C10 | H9 | 179.0° | 179.7° |
| C10 | C5 | C6 | C7 | 1.3° | 0.3° |
| C5 | C10 | C9 | H9 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.1° | 0.5° |
| C10 | C5 | C4 | H1 | 176.4° | 169.2° |
| C10 | C5 | C6 | H3 | 178.8° | 179.8° |
| C5 | C10 | C9 | H8 | 179.9° | 179.7° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C10 | C9 | C8 | H7 | 179.5° | 179.8° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 179.4° | 180.0° |
| C7 | C8 | C9 | H8 | 179.5° | 180.0° |
| C9 | C8 | C7 | H6 | 179.7° | 180.0° |
| C8 | C9 | C10 | H9 | 179.8° | 179.8° |
| H1 | C4 | C11 | H4 | 15.8° | 155.5° |
| H1 | C4 | C11 | H5 | 142.7° | 24.5° |
| H1 | C4 | C3 | H11 | 142.7° | 24.5° |
| H1 | C4 | C3 | H12 | 15.8° | 155.6° |
| H3 | C6 | C7 | H6 | 0.6° | 0.1° |
| H6 | C7 | C8 | H7 | 0.3° | 0.1° |
| H7 | C8 | C9 | H8 | 0.5° | 0.0° |
| H8 | C9 | C10 | H9 | 0.2° | 0.0° |
| H14 | C17 | C18 | H15 | 0.1° | 0.0° |
| H15 | C18 | C19 | H16 | 0.5° | 0.0° |
| H16 | C19 | C20 | H17 | 1.0° | 0.0° |
