EFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| N5 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
| C16 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| N1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C7 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.86Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C9 | sing | 1.76Å | 1.75Å | |
| N2 | C9 | sing | 1.37Å | 1.34Å | Aromatic |
| N2 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N5 | 116.9° | 119.8° |
| C1 | C2 | C3 | 120.7° | 119.8° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| N5 | C2 | C3 | 122.4° | 120.4° |
| C2 | N5 | C16 | 117.7° | 120.9° |
| C2 | C3 | C4 | 120.4° | 119.3° |
| C2 | C3 | H4 | 119.8° | 120.3° |
| N5 | C16 | N1 | 122.4° | 120.2° |
| N5 | C16 | N4 | 128.2° | 131.9° |
| C3 | C4 | N1 | 117.5° | 119.1° |
| C3 | C4 | C5 | 122.8° | 120.4° |
| C4 | C3 | H4 | 119.8° | 120.3° |
| N1 | C16 | N4 | 109.3° | 107.9° |
| C16 | N1 | C4 | 119.5° | 120.1° |
| C16 | N1 | C6 | 106.5° | 107.2° |
| C16 | N4 | C7 | 107.2° | 109.3° |
| N1 | C4 | C5 | 119.8° | 120.5° |
| C4 | N1 | C6 | 134.0° | 132.7° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| N1 | C6 | C7 | 107.4° | 107.1° |
| N1 | C6 | BR1 | 125.5° | 126.5° |
| N4 | C7 | C6 | 109.6° | 108.6° |
| N4 | C7 | C8 | 121.7° | 125.7° |
| C7 | C6 | BR1 | 127.1° | 126.4° |
| C6 | C7 | C8 | 128.4° | 125.7° |
| C7 | C8 | S1 | 116.4° | 109.5° |
| C7 | C8 | H8 | 107.7° | 109.5° |
| C7 | C8 | H9 | 107.7° | 109.5° |
| C8 | S1 | C9 | 98.8° | 100.0° |
| S1 | C8 | H8 | 107.7° | 109.5° |
| S1 | C8 | H9 | 107.7° | 109.4° |
| S1 | C9 | N2 | 126.3° | 125.1° |
| S1 | C9 | N3 | 121.0° | 125.1° |
| C9 | N2 | C10 | 104.6° | 107.2° |
| N2 | C9 | N3 | 112.6° | 109.8° |
| C9 | N2 | H10 | 127.7° | 126.3° |
| N2 | C10 | C11 | 130.0° | 133.9° |
| N2 | C10 | C15 | 109.7° | 106.2° |
| C10 | N2 | H10 | 127.7° | 126.4° |
| C9 | N3 | C15 | 107.4° | 109.6° |
| C11 | C10 | C15 | 120.4° | 120.0° |
| C10 | C11 | C12 | 117.7° | 119.8° |
| C10 | C11 | H11 | 121.1° | 120.1° |
| C10 | C15 | N3 | 105.7° | 107.1° |
| C10 | C15 | C14 | 122.1° | 119.5° |
| N3 | C15 | C14 | 132.2° | 133.3° |
| C11 | C12 | C13 | 121.4° | 120.4° |
| C12 | C11 | H11 | 121.1° | 120.1° |
| C11 | C12 | H12 | 119.3° | 119.8° |
| C15 | C14 | C13 | 116.6° | 119.7° |
| C15 | C14 | H14 | 121.7° | 120.2° |
| C12 | C13 | C14 | 121.8° | 120.5° |
| C13 | C12 | H12 | 119.3° | 119.8° |
| C12 | C13 | H13 | 119.1° | 119.7° |
| C14 | C13 | H13 | 119.1° | 119.7° |
| C13 | C14 | H14 | 121.7° | 120.1° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N5 | C3 | 179.8° | 179.8° |
| C1 | C2 | N5 | C16 | 179.3° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.4° | 0.0° |
| N5 | C2 | C3 | C4 | 0.7° | 0.2° |
| C2 | N5 | C16 | N1 | 0.7° | 0.4° |
| C2 | N5 | C16 | N4 | 179.2° | 179.8° |
| N5 | C2 | C1 | H1 | 0.0° | 0.1° |
| N5 | C2 | C1 | H2 | 120.0° | 120.0° |
| N5 | C2 | C1 | H3 | 120.0° | 120.0° |
| N5 | C2 | C3 | H4 | 179.3° | 179.8° |
| C3 | C2 | N5 | C16 | 0.9° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 179.4° | 179.9° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H2 | 59.8° | 59.8° |
| C3 | C2 | C1 | H3 | 60.2° | 60.2° |
| N5 | C16 | N1 | N4 | 179.9° | 179.8° |
| N5 | C16 | N1 | C4 | 0.3° | 0.2° |
| N5 | C16 | N1 | C6 | 178.6° | 179.8° |
| N5 | C16 | N4 | C7 | 177.9° | 179.8° |
| C3 | C4 | N1 | C16 | 0.0° | 0.1° |
| C3 | C4 | N1 | C5 | 179.3° | 180.0° |
| C3 | C4 | N1 | C6 | 178.6° | 180.0° |
| C3 | C4 | C5 | H5 | 89.6° | 0.0° |
| C3 | C4 | C5 | H6 | 150.4° | 120.1° |
| C3 | C4 | C5 | H7 | 30.4° | 120.0° |
| C16 | N1 | C4 | C6 | 178.6° | 179.9° |
| C16 | N1 | C4 | C5 | 179.3° | 179.9° |
| N1 | C16 | N4 | C7 | 2.1° | 0.0° |
| C16 | N1 | C6 | C7 | 0.1° | 0.1° |
| C16 | N1 | C6 | BR1 | 178.8° | 179.9° |
| N4 | C16 | N1 | C4 | 179.7° | 180.0° |
| N4 | C16 | N1 | C6 | 1.4° | 0.1° |
| C16 | N4 | C7 | C6 | 2.1° | 0.0° |
| C16 | N4 | C7 | C8 | 176.1° | 180.0° |
| C4 | N1 | C6 | C7 | 178.8° | 180.0° |
| C4 | N1 | C6 | BR1 | 0.1° | 0.0° |
| N1 | C4 | C3 | H4 | 179.8° | 179.9° |
| N1 | C4 | C5 | H5 | 89.7° | 180.0° |
| N1 | C4 | C5 | H6 | 30.4° | 59.9° |
| N1 | C4 | C5 | H7 | 150.3° | 60.0° |
| C5 | C4 | N1 | C6 | 0.7° | 0.0° |
| C5 | C4 | C3 | H4 | 0.5° | 0.1° |
| C4 | C5 | H5 | H6 | 120.0° | 120.1° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| N1 | C6 | C7 | N4 | 1.2° | 0.1° |
| N1 | C6 | C7 | BR1 | 178.8° | 180.0° |
| N1 | C6 | C7 | C8 | 174.7° | 180.0° |
| N4 | C7 | C6 | C8 | 173.5° | 179.9° |
| N4 | C7 | C6 | BR1 | 180.0° | 179.9° |
| N4 | C7 | C8 | S1 | 105.2° | 90.0° |
| N4 | C7 | C8 | H8 | 15.8° | 30.0° |
| N4 | C7 | C8 | H9 | 133.8° | 150.1° |
| C6 | C7 | C8 | S1 | 82.0° | 89.9° |
| C6 | C7 | C8 | H8 | 157.0° | 150.0° |
| C6 | C7 | C8 | H9 | 39.1° | 30.0° |
| BR1 | C6 | C7 | C8 | 6.4° | 0.0° |
| C7 | C8 | S1 | H8 | 121.0° | 120.0° |
| C7 | C8 | S1 | H9 | 121.0° | 120.0° |
| C7 | C8 | S1 | C9 | 177.6° | 180.0° |
| C7 | C8 | H8 | H9 | 116.8° | 120.0° |
| C8 | S1 | C9 | N2 | 35.2° | 179.7° |
| C8 | S1 | C9 | N3 | 143.2° | 0.0° |
| S1 | C8 | H8 | H9 | 116.8° | 120.0° |
| S1 | C9 | N2 | N3 | 178.5° | 179.7° |
| S1 | C9 | N2 | C10 | 178.7° | 180.0° |
| S1 | C9 | N3 | C15 | 179.0° | 179.8° |
| C9 | S1 | C8 | H8 | 61.4° | 60.0° |
| C9 | S1 | C8 | H9 | 56.6° | 60.0° |
| S1 | C9 | N2 | H10 | 1.3° | 0.0° |
| C9 | N2 | C10 | H10 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 179.5° | 180.0° |
| C9 | N2 | C10 | C15 | 0.1° | 0.0° |
| N2 | C9 | N3 | C15 | 0.5° | 0.5° |
| C10 | N2 | C9 | N3 | 0.2° | 0.3° |
| N2 | C10 | C11 | C15 | 179.3° | 180.0° |
| N2 | C10 | C15 | N3 | 0.4° | 0.3° |
| N2 | C10 | C11 | C12 | 179.4° | 180.0° |
| N2 | C10 | C15 | C14 | 177.9° | 180.0° |
| N2 | C10 | C11 | H11 | 0.6° | 0.1° |
| C9 | N3 | C15 | C10 | 0.5° | 0.5° |
| C9 | N3 | C15 | C14 | 177.6° | 179.9° |
| N3 | C9 | N2 | H10 | 179.8° | 179.7° |
| C11 | C10 | C15 | N3 | 179.8° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 1.5° | 0.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | N2 | H10 | 0.5° | 0.0° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| C10 | C15 | N3 | C14 | 178.1° | 179.7° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C14 | C13 | 2.4° | 0.0° |
| C15 | C10 | N2 | H10 | 179.9° | 180.0° |
| C15 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C15 | C14 | H14 | 177.6° | 180.0° |
| N3 | C15 | C14 | C13 | 179.8° | 179.7° |
| N3 | C15 | C14 | H14 | 0.3° | 0.4° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 1.7° | 0.1° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 178.2° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 179.2° | 179.9° |
| C12 | C13 | C14 | H14 | 178.2° | 180.0° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.8° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 1.8° | 0.0° |
