A1BV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| C5 | C23 | sing | 1.51Å | 1.51Å | |
| N6 | C7 | sing | 1.47Å | 1.47Å | |
| N6 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | O9 | doub | 1.21Å | 1.21Å | |
| C8 | C10 | sing | 1.49Å | 1.49Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C10 | N12 | sing | 1.35Å | 1.36Å | |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C22 | sing | 1.40Å | 1.46Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.33Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.38Å | |
| C16 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C18 | C22 | doub | 1.41Å | 1.47Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.34Å | Aromatic |
| N20 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
| N21 | C22 | sing | 1.37Å | 1.31Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C31 | sing | 1.36Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | S27 | sing | 1.76Å | 1.76Å | Aromatic |
| C26 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| S27 | C28 | sing | 1.71Å | 1.71Å | Aromatic |
| C28 | N29 | doub | 1.28Å | 1.28Å | Aromatic |
| N29 | C30 | sing | 1.35Å | 1.35Å | Aromatic |
| C30 | C31 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | C7 | 110.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | C7 | 108.8° | 109.3° |
| C2 | C3 | C4 | 110.9° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.4° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C2 | C7 | N6 | 110.2° | 108.7° |
| C2 | C7 | H11 | 109.3° | 109.6° |
| C2 | C7 | H10 | 109.3° | 109.5° |
| C7 | C2 | H4 | 109.0° | 109.6° |
| C3 | C4 | C5 | 112.1° | 109.3° |
| C3 | C4 | H7 | 108.8° | 109.5° |
| C3 | C4 | H8 | 108.8° | 109.5° |
| C4 | C3 | H6 | 109.1° | 109.4° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | C5 | N6 | 110.3° | 108.7° |
| C4 | C5 | C23 | 111.4° | 109.6° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C5 | C4 | H8 | 108.8° | 109.5° |
| C4 | C5 | H9 | 107.5° | 109.6° |
| N6 | C5 | C23 | 111.3° | 109.6° |
| C5 | N6 | C7 | 119.3° | 118.8° |
| C5 | N6 | C8 | 121.4° | 120.6° |
| N6 | C5 | H9 | 108.3° | 109.6° |
| C5 | C23 | C24 | 119.7° | 119.6° |
| C5 | C23 | C31 | 119.9° | 119.6° |
| C23 | C5 | H9 | 107.8° | 109.7° |
| C7 | N6 | C8 | 119.3° | 120.6° |
| N6 | C7 | H11 | 109.3° | 109.6° |
| N6 | C7 | H10 | 109.3° | 109.7° |
| N6 | C8 | O9 | 119.4° | 120.0° |
| N6 | C8 | C10 | 121.3° | 120.0° |
| O9 | C8 | C10 | 119.3° | 120.0° |
| C8 | C10 | O11 | 119.0° | 120.0° |
| C8 | C10 | N12 | 118.4° | 120.0° |
| O11 | C10 | N12 | 122.6° | 120.0° |
| C10 | N12 | C13 | 126.3° | 120.0° |
| C10 | N12 | H12 | 116.9° | 120.0° |
| N12 | C13 | C14 | 123.3° | 120.5° |
| N12 | C13 | C22 | 119.1° | 120.5° |
| C13 | N12 | H12 | 116.9° | 120.0° |
| C14 | C13 | C22 | 117.6° | 118.9° |
| C13 | C14 | N15 | 123.7° | 121.3° |
| C13 | C14 | H13 | 118.1° | 119.3° |
| C13 | C22 | C18 | 117.5° | 118.3° |
| C13 | C22 | N21 | 135.8° | 134.9° |
| C14 | N15 | C16 | 124.5° | 122.4° |
| N15 | C14 | H13 | 118.2° | 119.3° |
| N15 | C16 | N17 | 120.3° | 120.0° |
| N15 | C16 | C18 | 119.2° | 120.1° |
| N17 | C16 | C18 | 120.6° | 119.9° |
| C16 | N17 | H15 | 109.5° | 120.0° |
| C16 | N17 | H14 | 109.5° | 120.0° |
| C16 | C18 | C19 | 135.8° | 134.4° |
| C16 | C18 | C22 | 117.6° | 118.8° |
| C19 | C18 | C22 | 106.7° | 106.8° |
| C18 | C19 | N20 | 107.7° | 108.7° |
| C18 | C19 | H16 | 126.2° | 125.6° |
| C18 | C22 | N21 | 106.6° | 106.7° |
| C19 | N20 | N21 | 110.0° | 109.7° |
| N20 | C19 | H16 | 126.2° | 125.7° |
| N20 | N21 | C22 | 109.1° | 108.1° |
| N20 | N21 | H17 | 125.5° | 126.0° |
| C22 | N21 | H17 | 125.5° | 125.9° |
| C24 | C23 | C31 | 120.4° | 120.8° |
| C23 | C24 | C25 | 120.4° | 120.1° |
| C23 | C24 | H18 | 119.8° | 119.9° |
| C23 | C31 | C30 | 120.6° | 120.5° |
| C23 | C31 | H21 | 119.7° | 119.8° |
| C24 | C25 | C26 | 120.0° | 119.9° |
| C25 | C24 | H18 | 119.8° | 120.0° |
| C24 | C25 | H19 | 120.0° | 120.0° |
| C25 | C26 | S27 | 131.8° | 131.7° |
| C25 | C26 | C30 | 120.1° | 120.3° |
| C26 | C25 | H19 | 120.0° | 120.0° |
| S27 | C26 | C30 | 108.1° | 108.0° |
| C26 | S27 | C28 | 90.8° | 90.9° |
| C26 | C30 | N29 | 111.7° | 111.8° |
| C26 | C30 | C31 | 118.6° | 118.5° |
| S27 | C28 | N29 | 111.7° | 111.5° |
| S27 | C28 | H20 | 124.2° | 124.3° |
| C28 | N29 | C30 | 117.8° | 117.9° |
| N29 | C28 | H20 | 124.2° | 124.2° |
| N29 | C30 | C31 | 129.7° | 129.7° |
| C30 | C31 | H21 | 119.7° | 119.8° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H11 | C7 | H10 | 109.5° | 109.7° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H15 | N17 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 121.6° | 120.0° |
| C1 | C2 | C3 | H4 | 119.7° | 120.0° |
| C1 | C2 | C7 | H4 | 119.7° | 120.1° |
| C1 | C2 | C3 | C4 | 61.9° | 178.7° |
| C1 | C2 | C7 | N6 | 65.9° | 174.6° |
| C1 | C2 | C7 | H11 | 54.2° | 54.8° |
| C1 | C2 | C7 | H10 | 174.0° | 65.5° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 177.8° | 61.3° |
| C1 | C2 | C3 | H5 | 58.3° | 58.7° |
| C3 | C2 | C7 | H4 | 118.7° | 120.0° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | C5 | 56.1° | 61.4° |
| C3 | C2 | C7 | N6 | 55.7° | 54.6° |
| C2 | C3 | C4 | H7 | 176.5° | 178.7° |
| C2 | C3 | C4 | H8 | 64.3° | 58.6° |
| C3 | C2 | C7 | H11 | 175.8° | 65.1° |
| C3 | C2 | C7 | H10 | 64.5° | 174.5° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 179.9° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H6 | H5 | 119.3° | 120.0° |
| C7 | C2 | C3 | C4 | 59.6° | 61.3° |
| C2 | C7 | N6 | C5 | 52.3° | 53.7° |
| C2 | C7 | N6 | H11 | 120.1° | 119.7° |
| C2 | C7 | N6 | H10 | 120.1° | 119.8° |
| C2 | C7 | N6 | C8 | 127.5° | 126.4° |
| C2 | C7 | H11 | H10 | 119.6° | 120.3° |
| C7 | C2 | C1 | H3 | 59.4° | 179.8° |
| C7 | C2 | C1 | H1 | 60.6° | 60.2° |
| C7 | C2 | C1 | H2 | 179.5° | 59.8° |
| C7 | C2 | C3 | H6 | 60.6° | 58.6° |
| C7 | C2 | C3 | H5 | 179.9° | 178.6° |
| C3 | C4 | C5 | H7 | 120.4° | 119.9° |
| C3 | C4 | C5 | H8 | 120.4° | 120.0° |
| C3 | C4 | C5 | N6 | 47.1° | 54.7° |
| C3 | C4 | C5 | C23 | 77.0° | 174.4° |
| C3 | C4 | H7 | H8 | 118.8° | 120.1° |
| C3 | C4 | C5 | H9 | 165.0° | 65.1° |
| C4 | C3 | C2 | H4 | 178.4° | 58.7° |
| C4 | C3 | H6 | H5 | 119.3° | 120.0° |
| C4 | C5 | N6 | C23 | 124.2° | 119.7° |
| C4 | C5 | N6 | H9 | 117.4° | 119.8° |
| C4 | C5 | C23 | H9 | 117.8° | 120.4° |
| C4 | C5 | N6 | C7 | 47.2° | 53.7° |
| C4 | C5 | N6 | C8 | 132.6° | 126.4° |
| C4 | C5 | C23 | C24 | 153.6° | 59.3° |
| C4 | C5 | C23 | C31 | 27.5° | 120.6° |
| C5 | C4 | H7 | H8 | 118.8° | 120.1° |
| C5 | C4 | C3 | H6 | 64.1° | 58.6° |
| C5 | C4 | C3 | H5 | 176.3° | 178.6° |
| N6 | C5 | C23 | H9 | 118.7° | 120.4° |
| C5 | N6 | C7 | C8 | 179.8° | 179.9° |
| C5 | N6 | C8 | O9 | 180.0° | 6.6° |
| C5 | N6 | C8 | C10 | 0.3° | 173.3° |
| N6 | C5 | C23 | C24 | 30.1° | 59.9° |
| N6 | C5 | C23 | C31 | 151.0° | 120.1° |
| N6 | C5 | C4 | H7 | 167.5° | 174.6° |
| N6 | C5 | C4 | H8 | 73.3° | 65.3° |
| C5 | N6 | C7 | H11 | 172.4° | 66.0° |
| C5 | N6 | C7 | H10 | 67.8° | 173.5° |
| C23 | C5 | N6 | C7 | 77.0° | 173.4° |
| C23 | C5 | N6 | C8 | 103.2° | 6.7° |
| C5 | C23 | C24 | C31 | 178.9° | 179.9° |
| C5 | C23 | C24 | C25 | 179.6° | 180.0° |
| C5 | C23 | C31 | C30 | 179.6° | 180.0° |
| C23 | C5 | C4 | H7 | 43.3° | 65.7° |
| C23 | C5 | C4 | H8 | 162.6° | 54.4° |
| C5 | C23 | C24 | H18 | 0.3° | 0.3° |
| C5 | C23 | C31 | H21 | 0.5° | 0.0° |
| C7 | N6 | C8 | O9 | 0.2° | 173.3° |
| C7 | N6 | C8 | C10 | 179.9° | 6.8° |
| C7 | N6 | C5 | H9 | 164.6° | 66.1° |
| N6 | C7 | H11 | H10 | 119.7° | 120.5° |
| N6 | C7 | C2 | H4 | 174.4° | 65.3° |
| N6 | C8 | O9 | C10 | 179.7° | 179.9° |
| N6 | C8 | C10 | O11 | 65.1° | 7.4° |
| N6 | C8 | C10 | N12 | 115.2° | 172.5° |
| C8 | N6 | C5 | H9 | 15.2° | 113.8° |
| C8 | N6 | C7 | H11 | 7.3° | 113.8° |
| C8 | N6 | C7 | H10 | 112.4° | 6.7° |
| O9 | C8 | C10 | O11 | 114.5° | 172.5° |
| O9 | C8 | C10 | N12 | 65.1° | 7.6° |
| C8 | C10 | O11 | N12 | 179.6° | 179.9° |
| C8 | C10 | N12 | C13 | 179.7° | 175.5° |
| C8 | C10 | N12 | H12 | 0.3° | 4.6° |
| O11 | C10 | N12 | C13 | 0.7° | 4.4° |
| O11 | C10 | N12 | H12 | 179.3° | 175.5° |
| C10 | N12 | C13 | H12 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 26.1° | 27.1° |
| C10 | N12 | C13 | C22 | 154.4° | 152.7° |
| N12 | C13 | C14 | C22 | 179.6° | 179.8° |
| N12 | C13 | C14 | N15 | 179.9° | 180.0° |
| N12 | C13 | C22 | C18 | 179.9° | 180.0° |
| N12 | C13 | C22 | N21 | 0.2° | 0.1° |
| N12 | C13 | C14 | H13 | 0.1° | 0.0° |
| C13 | C14 | N15 | H13 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.4° | 0.1° |
| C14 | C13 | C22 | C18 | 0.3° | 0.3° |
| C14 | C13 | C22 | N21 | 179.8° | 179.7° |
| C14 | C13 | N12 | H12 | 153.9° | 152.9° |
| C22 | C13 | C14 | N15 | 0.5° | 0.2° |
| C13 | C22 | C18 | C16 | 0.1° | 0.0° |
| C13 | C22 | C18 | C19 | 179.9° | 179.8° |
| C13 | C22 | C18 | N21 | 179.9° | 180.0° |
| C13 | C22 | N21 | N20 | 180.0° | 179.9° |
| C22 | C13 | N12 | H12 | 25.6° | 27.4° |
| C22 | C13 | C14 | H13 | 179.5° | 179.7° |
| C13 | C22 | N21 | H17 | 0.1° | 0.1° |
| C14 | N15 | C16 | N17 | 179.8° | 179.6° |
| C14 | N15 | C16 | C18 | 0.1° | 0.4° |
| N15 | C16 | N17 | C18 | 179.9° | 180.0° |
| N15 | C16 | C18 | C19 | 179.9° | 179.9° |
| N15 | C16 | C18 | C22 | 0.1° | 0.3° |
| C16 | N15 | C14 | H13 | 179.6° | 179.9° |
| N15 | C16 | N17 | H15 | 0.0° | 180.0° |
| N15 | C16 | N17 | H14 | 120.0° | 0.0° |
| N17 | C16 | C18 | C19 | 0.0° | 0.1° |
| N17 | C16 | C18 | C22 | 180.0° | 179.7° |
| C16 | N17 | H15 | H14 | 120.0° | 180.0° |
| C16 | C18 | C19 | C22 | 180.0° | 179.7° |
| C16 | C18 | C19 | N20 | 179.9° | 180.0° |
| C16 | C18 | C22 | N21 | 180.0° | 180.0° |
| C16 | C18 | C19 | H16 | 0.0° | 0.0° |
| C18 | C16 | N17 | H15 | 179.9° | 0.0° |
| C18 | C16 | N17 | H14 | 60.1° | 180.0° |
| C18 | C19 | N20 | H16 | 180.0° | 180.0° |
| C18 | C19 | N20 | N21 | 0.1° | 0.2° |
| C19 | C18 | C22 | N21 | 0.1° | 0.2° |
| C22 | C18 | C19 | N20 | 0.0° | 0.2° |
| C18 | C22 | N21 | N20 | 0.1° | 0.1° |
| C22 | C18 | C19 | H16 | 180.0° | 179.7° |
| C18 | C22 | N21 | H17 | 179.9° | 179.8° |
| C19 | N20 | N21 | C22 | 0.2° | 0.0° |
| C19 | N20 | N21 | H17 | 179.9° | 180.0° |
| N20 | N21 | C22 | H17 | 180.0° | 180.0° |
| N21 | N20 | C19 | H16 | 179.9° | 179.8° |
| C23 | C24 | C25 | H18 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.5° | 0.3° |
| C24 | C23 | C31 | C30 | 0.7° | 0.0° |
| C24 | C23 | C5 | H9 | 88.6° | 179.7° |
| C23 | C24 | C25 | H19 | 179.5° | 179.6° |
| C24 | C23 | C31 | H21 | 179.3° | 179.9° |
| C31 | C23 | C24 | C25 | 0.8° | 0.0° |
| C23 | C31 | C30 | C26 | 0.4° | 0.3° |
| C23 | C31 | C30 | N29 | 179.7° | 179.7° |
| C23 | C31 | C30 | H21 | 180.0° | 179.9° |
| C31 | C23 | C5 | H9 | 90.3° | 0.3° |
| C31 | C23 | C24 | H18 | 179.2° | 179.7° |
| C24 | C25 | C26 | H19 | 180.0° | 179.9° |
| C24 | C25 | C26 | S27 | 179.9° | 179.8° |
| C24 | C25 | C26 | C30 | 0.2° | 0.5° |
| C25 | C26 | S27 | C30 | 180.0° | 179.4° |
| C25 | C26 | S27 | C28 | 180.0° | 179.3° |
| C25 | C26 | C30 | N29 | 180.0° | 179.4° |
| C25 | C26 | C30 | C31 | 0.1° | 0.5° |
| C26 | C25 | C24 | H18 | 179.5° | 180.0° |
| C26 | S27 | C28 | N29 | 0.0° | 0.0° |
| S27 | C26 | C30 | N29 | 0.0° | 0.0° |
| S27 | C26 | C30 | C31 | 179.9° | 180.0° |
| C26 | S27 | C28 | H20 | 180.0° | 180.0° |
| S27 | C26 | C25 | H19 | 0.1° | 0.1° |
| C30 | C26 | S27 | C28 | 0.0° | 0.0° |
| C26 | C30 | N29 | C28 | 0.0° | 0.0° |
| C26 | C30 | N29 | C31 | 179.9° | 179.9° |
| C30 | C26 | C25 | H19 | 179.8° | 179.4° |
| C26 | C30 | C31 | H21 | 179.7° | 179.7° |
| S27 | C28 | N29 | H20 | 180.0° | 180.0° |
| S27 | C28 | N29 | C30 | 0.0° | 0.0° |
| C28 | N29 | C30 | C31 | 179.9° | 179.9° |
| C30 | N29 | C28 | H20 | 180.0° | 180.0° |
| N29 | C30 | C31 | H21 | 0.2° | 0.4° |
| H7 | C4 | C5 | H9 | 74.6° | 54.8° |
| H7 | C4 | C3 | H6 | 56.2° | 61.4° |
| H7 | C4 | C3 | H5 | 63.3° | 58.7° |
| H8 | C4 | C5 | H9 | 44.6° | 174.9° |
| H8 | C4 | C3 | H6 | 175.5° | 178.6° |
| H8 | C4 | C3 | H5 | 55.9° | 61.4° |
| H11 | C7 | C2 | H4 | 65.5° | 174.9° |
| H10 | C7 | C2 | H4 | 54.3° | 54.6° |
| H18 | C24 | C25 | H19 | 0.5° | 0.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 60.3° | 60.0° |
| H1 | C1 | C2 | H4 | 179.7° | 59.9° |
| H2 | C1 | C2 | H4 | 59.7° | 180.0° |
| H4 | C2 | C3 | H6 | 58.1° | 178.6° |
| H4 | C2 | C3 | H5 | 61.4° | 61.4° |
