A1BJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.16Å | |
| C1 | C2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| C15 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.41Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C14 | C9 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| N4 | C12 | sing | 1.32Å | 1.39Å | Aromatic |
| N4 | C11 | doub | 1.30Å | 1.33Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.34Å | |
| N3 | C11 | sing | 1.39Å | 1.42Å | |
| C12 | C13 | doub | 1.33Å | 1.37Å | Aromatic |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | S1 | sing | 1.71Å | 1.75Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C13 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 179.5° | 180.0° |
| C1 | C2 | C3 | 120.5° | 120.5° |
| C1 | C2 | C15 | 121.0° | 120.5° |
| C3 | C2 | C15 | 118.5° | 119.0° |
| C2 | C3 | C4 | 119.2° | 118.5° |
| C2 | C3 | H2 | 120.4° | 120.8° |
| C2 | C15 | N5 | 120.2° | 120.5° |
| C2 | C15 | H15 | 119.9° | 119.7° |
| C3 | C4 | C5 | 120.6° | 119.4° |
| C4 | C3 | H2 | 120.4° | 120.7° |
| C3 | C4 | H3 | 119.7° | 120.3° |
| C15 | N5 | C5 | 123.9° | 121.7° |
| N5 | C15 | H15 | 119.9° | 119.8° |
| C4 | C5 | N5 | 117.6° | 120.9° |
| C4 | C5 | N2 | 122.1° | 119.5° |
| C5 | C4 | H3 | 119.7° | 120.3° |
| N5 | C5 | N2 | 120.3° | 119.5° |
| C5 | N2 | C14 | 121.0° | 111.0° |
| C5 | N2 | C6 | 121.0° | 111.0° |
| C14 | N2 | C6 | 118.0° | 111.2° |
| N2 | C14 | C9 | 111.0° | 109.5° |
| N2 | C14 | H13 | 109.1° | 109.5° |
| N2 | C14 | H14 | 109.1° | 109.5° |
| N2 | C6 | C7 | 110.2° | 109.5° |
| N2 | C6 | H5 | 109.3° | 109.5° |
| N2 | C6 | H4 | 109.3° | 109.5° |
| C14 | C9 | C10 | 110.1° | 109.5° |
| C14 | C9 | C8 | 110.2° | 109.3° |
| C14 | C9 | H1 | 108.3° | 109.5° |
| C9 | C14 | H13 | 109.1° | 109.4° |
| C9 | C14 | H14 | 109.1° | 109.5° |
| C6 | C7 | C8 | 111.3° | 109.3° |
| C7 | C6 | H5 | 109.3° | 109.4° |
| C7 | C6 | H4 | 109.3° | 109.5° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| C6 | C7 | H6 | 109.0° | 109.5° |
| C10 | C9 | C8 | 111.3° | 109.5° |
| C9 | C10 | N3 | 114.7° | 120.0° |
| C9 | C10 | O1 | 120.1° | 120.0° |
| C10 | C9 | H1 | 108.4° | 109.5° |
| C9 | C8 | C7 | 110.5° | 109.1° |
| C8 | C9 | H1 | 108.4° | 109.5° |
| C9 | C8 | H9 | 109.2° | 109.5° |
| C9 | C8 | H8 | 109.2° | 109.5° |
| C12 | N4 | C11 | 113.0° | 116.9° |
| N4 | C12 | C13 | 112.6° | 114.5° |
| N4 | C12 | H11 | 123.7° | 122.7° |
| N4 | C11 | N3 | 122.9° | 125.0° |
| N4 | C11 | S1 | 113.6° | 110.1° |
| C10 | N3 | C11 | 129.9° | 120.0° |
| N3 | C10 | O1 | 125.2° | 120.0° |
| C10 | N3 | H10 | 115.1° | 119.9° |
| N3 | C11 | S1 | 123.5° | 124.9° |
| C11 | N3 | H10 | 115.1° | 120.1° |
| C12 | C13 | S1 | 112.5° | 108.1° |
| C13 | C12 | H11 | 123.7° | 122.7° |
| C12 | C13 | H12 | 123.7° | 125.9° |
| C11 | S1 | C13 | 88.3° | 90.3° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C8 | C7 | H6 | 109.0° | 109.5° |
| C7 | C8 | H9 | 109.2° | 109.5° |
| C7 | C8 | H8 | 109.2° | 109.6° |
| S1 | C13 | H12 | 123.8° | 126.0° |
| H5 | C6 | H4 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H7 | C7 | H6 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 9.6° | 165.8° |
| N1 | C1 | C2 | C15 | 170.6° | 14.2° |
| C1 | C2 | C3 | C15 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C15 | N5 | 179.8° | 179.5° |
| C1 | C2 | C3 | H2 | 0.3° | 0.3° |
| C1 | C2 | C15 | H15 | 0.2° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 179.7° |
| C3 | C2 | C15 | N5 | 0.1° | 0.5° |
| C2 | C3 | C4 | C5 | 0.8° | 0.3° |
| C3 | C2 | C15 | H15 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 179.2° | 179.7° |
| C15 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C15 | N5 | H15 | 180.0° | 179.2° |
| C2 | C15 | N5 | C5 | 0.2° | 0.8° |
| C15 | C2 | C3 | H2 | 179.4° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | N5 | 0.5° | 0.0° |
| C3 | C4 | C5 | N2 | 179.1° | 180.0° |
| C15 | N5 | C5 | C4 | 0.0° | 0.5° |
| C15 | N5 | C5 | N2 | 179.6° | 179.4° |
| C4 | C5 | N5 | N2 | 179.6° | 179.9° |
| C4 | C5 | N2 | C14 | 6.9° | 180.0° |
| C4 | C5 | N2 | C6 | 170.8° | 55.8° |
| C5 | C4 | C3 | H2 | 179.2° | 180.0° |
| N5 | C5 | N2 | C14 | 172.7° | 0.1° |
| N5 | C5 | N2 | C6 | 9.6° | 124.2° |
| C5 | N5 | C15 | H15 | 179.8° | 180.0° |
| N5 | C5 | C4 | H3 | 179.5° | 180.0° |
| C5 | N2 | C14 | C6 | 177.8° | 124.0° |
| C5 | N2 | C14 | C9 | 130.8° | 174.2° |
| C5 | N2 | C6 | C7 | 131.0° | 174.2° |
| C5 | N2 | C6 | H5 | 10.9° | 54.2° |
| C5 | N2 | C6 | H4 | 108.9° | 65.8° |
| C5 | N2 | C14 | H13 | 109.0° | 65.8° |
| C5 | N2 | C14 | H14 | 10.6° | 54.2° |
| N2 | C5 | C4 | H3 | 0.9° | 0.0° |
| N2 | C14 | C9 | H13 | 120.2° | 120.0° |
| N2 | C14 | C9 | H14 | 120.2° | 120.1° |
| C14 | N2 | C6 | C7 | 51.2° | 61.8° |
| N2 | C14 | C9 | C10 | 175.1° | 179.1° |
| N2 | C14 | C9 | C8 | 51.9° | 59.2° |
| C14 | N2 | C6 | H5 | 171.3° | 178.3° |
| C14 | N2 | C6 | H4 | 68.9° | 58.2° |
| N2 | C14 | C9 | H1 | 66.5° | 60.8° |
| N2 | C14 | H13 | H14 | 119.3° | 120.0° |
| C6 | N2 | C14 | C9 | 51.4° | 61.8° |
| N2 | C6 | C7 | H5 | 120.1° | 120.0° |
| N2 | C6 | C7 | H4 | 120.1° | 120.0° |
| N2 | C6 | C7 | C8 | 52.5° | 59.2° |
| N2 | C6 | H5 | H4 | 119.7° | 120.0° |
| C6 | N2 | C14 | H13 | 68.8° | 58.2° |
| C6 | N2 | C14 | H14 | 171.7° | 178.2° |
| N2 | C6 | C7 | H7 | 67.8° | 60.8° |
| N2 | C6 | C7 | H6 | 172.7° | 179.1° |
| C14 | C9 | C10 | C8 | 122.5° | 119.8° |
| C14 | C9 | C10 | H1 | 118.4° | 120.1° |
| C14 | C9 | C8 | H1 | 118.4° | 120.0° |
| C14 | C9 | C10 | N3 | 120.0° | 179.8° |
| C14 | C9 | C10 | O1 | 59.8° | 0.2° |
| C14 | C9 | C8 | C7 | 56.4° | 57.6° |
| C9 | C14 | H13 | H14 | 119.3° | 119.9° |
| C14 | C9 | C8 | H9 | 63.8° | 62.3° |
| C14 | C9 | C8 | H8 | 176.5° | 177.5° |
| C6 | C7 | C8 | C9 | 57.2° | 57.6° |
| C6 | C7 | C8 | H7 | 120.3° | 120.0° |
| C6 | C7 | C8 | H6 | 120.3° | 119.9° |
| C7 | C6 | H5 | H4 | 119.7° | 120.0° |
| C6 | C7 | H7 | H6 | 119.2° | 120.1° |
| C6 | C7 | C8 | H9 | 63.0° | 62.2° |
| C6 | C7 | C8 | H8 | 177.4° | 177.5° |
| C10 | C9 | C8 | H1 | 119.1° | 120.0° |
| C9 | C10 | N3 | O1 | 179.8° | 180.0° |
| C9 | C10 | N3 | C11 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 178.8° | 177.6° |
| C10 | C9 | C14 | H13 | 54.8° | 59.1° |
| C10 | C9 | C14 | H14 | 64.7° | 60.8° |
| C10 | C9 | C8 | H9 | 58.6° | 57.7° |
| C10 | C9 | C8 | H8 | 61.0° | 62.5° |
| C9 | C10 | N3 | H10 | 0.4° | 0.0° |
| C8 | C9 | C10 | N3 | 117.5° | 60.0° |
| C8 | C9 | C10 | O1 | 62.7° | 120.0° |
| C9 | C8 | C7 | H9 | 120.2° | 119.9° |
| C9 | C8 | C7 | H8 | 120.2° | 119.9° |
| C8 | C9 | C14 | H13 | 68.3° | 60.8° |
| C8 | C9 | C14 | H14 | 172.2° | 179.2° |
| C9 | C8 | C7 | H7 | 63.1° | 62.3° |
| C9 | C8 | C7 | H6 | 177.5° | 177.6° |
| C9 | C8 | H9 | H8 | 119.5° | 120.1° |
| C12 | N4 | C11 | N3 | 179.5° | 180.0° |
| N4 | C12 | C13 | H11 | 180.0° | 179.7° |
| C12 | N4 | C11 | S1 | 0.3° | 0.3° |
| N4 | C12 | C13 | S1 | 0.7° | 0.3° |
| N4 | C12 | C13 | H12 | 179.3° | 179.7° |
| N4 | C11 | N3 | C10 | 172.7° | 0.4° |
| N4 | C11 | N3 | S1 | 179.8° | 179.6° |
| C11 | N4 | C12 | C13 | 0.6° | 0.0° |
| N4 | C11 | S1 | C13 | 0.1° | 0.4° |
| C11 | N4 | C12 | H11 | 179.4° | 179.7° |
| N4 | C11 | N3 | H10 | 7.3° | 179.7° |
| C10 | N3 | C11 | H10 | 180.0° | 180.0° |
| C10 | N3 | C11 | S1 | 7.0° | 180.0° |
| N3 | C10 | C9 | H1 | 1.7° | 60.1° |
| C11 | N3 | C10 | O1 | 0.3° | 0.0° |
| N3 | C11 | S1 | C13 | 179.9° | 180.0° |
| C12 | C13 | S1 | C11 | 0.4° | 0.3° |
| C12 | C13 | S1 | H12 | 180.0° | 180.0° |
| O1 | C10 | C9 | H1 | 178.2° | 119.9° |
| O1 | C10 | N3 | H10 | 179.7° | 180.0° |
| C11 | S1 | C13 | H12 | 179.6° | 179.6° |
| S1 | C11 | N3 | H10 | 173.0° | 0.0° |
| C8 | C7 | C6 | H5 | 172.6° | 179.2° |
| C8 | C7 | C6 | H4 | 67.6° | 60.8° |
| C7 | C8 | C9 | H1 | 62.0° | 62.4° |
| C8 | C7 | H7 | H6 | 119.1° | 120.0° |
| C7 | C8 | H9 | H8 | 119.5° | 120.2° |
| S1 | C13 | C12 | H11 | 179.4° | 180.0° |
| H2 | C3 | C4 | H3 | 0.8° | 0.0° |
| H5 | C6 | C7 | H7 | 52.3° | 59.2° |
| H5 | C6 | C7 | H6 | 67.2° | 60.9° |
| H4 | C6 | C7 | H7 | 172.1° | 179.2° |
| H4 | C6 | C7 | H6 | 52.6° | 59.1° |
| H1 | C9 | C14 | H13 | 173.2° | 179.2° |
| H1 | C9 | C14 | H14 | 53.7° | 59.2° |
| H1 | C9 | C8 | H9 | 177.8° | 177.8° |
| H1 | C9 | C8 | H8 | 58.1° | 57.6° |
| H11 | C12 | C13 | H12 | 0.7° | 0.0° |
| H7 | C7 | C8 | H9 | 176.7° | 177.8° |
| H7 | C7 | C8 | H8 | 57.1° | 57.5° |
| H6 | C7 | C8 | H9 | 57.3° | 57.7° |
| H6 | C7 | C8 | H8 | 62.3° | 62.5° |
