MVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | sing | 1.51Å | 1.56Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| BR1 | C2 | sing | 1.89Å | 1.83Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N6 | C8 | sing | 1.37Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | N19 | sing | 1.40Å | 1.41Å | |
| C4 | C10 | sing | 1.46Å | 1.49Å | Aromatic |
| C8 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N19 | C21 | sing | 1.38Å | 1.37Å | |
| C10 | CL1 | sing | 1.74Å | 1.80Å | |
| N22 | C21 | sing | 1.36Å | 1.29Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.47Å | Aromatic |
| C21 | N29 | doub | 1.31Å | 1.33Å | Aromatic |
| C23 | C26 | doub | 1.34Å | 1.55Å | Aromatic |
| N29 | C26 | sing | 1.34Å | 1.44Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| N22 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C12 | C13 | 119.8° | 119.9° |
| C15 | C12 | C5 | 126.5° | 119.9° |
| C12 | C15 | H2 | 109.5° | 109.5° |
| C12 | C15 | H3 | 109.5° | 109.5° |
| C12 | C15 | H4 | 109.5° | 109.4° |
| C12 | C13 | C2 | 120.9° | 120.7° |
| C13 | C12 | C5 | 113.7° | 120.1° |
| C12 | C13 | H1 | 119.6° | 119.6° |
| C13 | C2 | BR1 | 119.0° | 119.8° |
| C13 | C2 | C3 | 127.3° | 120.3° |
| C2 | C13 | H1 | 119.6° | 119.7° |
| C12 | C5 | N6 | 131.5° | 133.4° |
| C12 | C5 | C4 | 122.1° | 119.5° |
| BR1 | C2 | C3 | 113.7° | 119.9° |
| C2 | C3 | C4 | 110.5° | 119.5° |
| C2 | C3 | N19 | 127.7° | 120.2° |
| N6 | C5 | C4 | 106.4° | 107.2° |
| C5 | N6 | C8 | 111.4° | 109.9° |
| C5 | N6 | H7 | 124.3° | 125.1° |
| C5 | C4 | C3 | 125.5° | 119.9° |
| C5 | C4 | C10 | 106.8° | 106.1° |
| N6 | C8 | C10 | 111.0° | 109.8° |
| C8 | N6 | H7 | 124.3° | 125.0° |
| N6 | C8 | H8 | 124.5° | 125.1° |
| C4 | C3 | N19 | 121.8° | 120.3° |
| C3 | C4 | C10 | 127.6° | 133.9° |
| C3 | N19 | C21 | 127.0° | 120.0° |
| C3 | N19 | H9 | 116.5° | 120.0° |
| C4 | C10 | C8 | 104.5° | 107.0° |
| C4 | C10 | CL1 | 121.0° | 126.5° |
| C8 | C10 | CL1 | 134.5° | 126.5° |
| C10 | C8 | H8 | 124.5° | 125.1° |
| N19 | C21 | N22 | 124.3° | 125.8° |
| N19 | C21 | N29 | 124.1° | 125.8° |
| C21 | N19 | H9 | 116.5° | 120.0° |
| C21 | N22 | C23 | 109.0° | 107.0° |
| N22 | C21 | N29 | 111.6° | 108.4° |
| C21 | N22 | H10 | 125.5° | 126.5° |
| N22 | C23 | C26 | 106.5° | 106.9° |
| N22 | C23 | H5 | 126.7° | 126.5° |
| C23 | N22 | H10 | 125.5° | 126.5° |
| C21 | N29 | C26 | 115.0° | 109.3° |
| C23 | C26 | N29 | 97.8° | 108.4° |
| C26 | C23 | H5 | 126.7° | 126.5° |
| C23 | C26 | H6 | 131.1° | 125.8° |
| N29 | C26 | H6 | 131.1° | 125.8° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.4° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C12 | C13 | C5 | 179.7° | 179.9° |
| C15 | C12 | C13 | C2 | 178.9° | 180.0° |
| C15 | C12 | C5 | N6 | 0.3° | 0.1° |
| C15 | C12 | C5 | C4 | 179.2° | 180.0° |
| C15 | C12 | C13 | H1 | 1.0° | 0.1° |
| C12 | C15 | H2 | H3 | 120.0° | 120.1° |
| C12 | C15 | H2 | H4 | 120.0° | 120.0° |
| C12 | C15 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | C2 | H1 | 180.0° | 179.9° |
| C12 | C13 | C2 | BR1 | 179.7° | 179.7° |
| C12 | C13 | C2 | C3 | 0.0° | 0.1° |
| C13 | C12 | C5 | N6 | 179.9° | 180.0° |
| C13 | C12 | C5 | C4 | 0.5° | 0.1° |
| C13 | C12 | C15 | H2 | 90.1° | 90.1° |
| C13 | C12 | C15 | H3 | 149.9° | 30.0° |
| C13 | C12 | C15 | H4 | 29.8° | 150.0° |
| C2 | C13 | C12 | C5 | 0.8° | 0.1° |
| C13 | C2 | BR1 | C3 | 179.7° | 179.8° |
| C13 | C2 | C3 | C4 | 1.1° | 0.1° |
| C13 | C2 | C3 | N19 | 178.6° | 180.0° |
| C12 | C5 | N6 | C4 | 179.6° | 179.9° |
| C12 | C5 | N6 | C8 | 179.4° | 180.0° |
| C12 | C5 | C4 | C3 | 0.8° | 0.1° |
| C12 | C5 | C4 | C10 | 178.9° | 180.0° |
| C5 | C12 | C13 | H1 | 179.2° | 180.0° |
| C5 | C12 | C15 | H2 | 90.2° | 90.0° |
| C5 | C12 | C15 | H3 | 29.8° | 150.0° |
| C5 | C12 | C15 | H4 | 149.9° | 30.0° |
| C12 | C5 | N6 | H7 | 0.6° | 0.1° |
| BR1 | C2 | C3 | C4 | 179.2° | 179.7° |
| BR1 | C2 | C3 | N19 | 1.1° | 0.2° |
| BR1 | C2 | C13 | H1 | 0.3° | 0.2° |
| C2 | C3 | C4 | C5 | 1.5° | 0.1° |
| C2 | C3 | C4 | N19 | 179.7° | 179.9° |
| C2 | C3 | C4 | C10 | 179.2° | 180.0° |
| C2 | C3 | N19 | C21 | 66.9° | 109.2° |
| C3 | C2 | C13 | H1 | 180.0° | 180.0° |
| C2 | C3 | N19 | H9 | 113.1° | 70.8° |
| C5 | N6 | C8 | H7 | 180.0° | 179.9° |
| N6 | C5 | C4 | C3 | 178.9° | 180.0° |
| N6 | C5 | C4 | C10 | 0.8° | 0.0° |
| C5 | N6 | C8 | C10 | 0.5° | 0.1° |
| C5 | N6 | C8 | H8 | 179.5° | 180.0° |
| C4 | C5 | N6 | C8 | 0.2° | 0.1° |
| C5 | C4 | C3 | C10 | 177.7° | 179.9° |
| C5 | C4 | C3 | N19 | 178.2° | 180.0° |
| C5 | C4 | C10 | C8 | 1.1° | 0.0° |
| C5 | C4 | C10 | CL1 | 179.1° | 179.9° |
| C4 | C5 | N6 | H7 | 179.7° | 180.0° |
| N6 | C8 | C10 | C4 | 0.9° | 0.1° |
| N6 | C8 | C10 | H8 | 180.0° | 179.8° |
| N6 | C8 | C10 | CL1 | 179.2° | 180.0° |
| C3 | C4 | C10 | C8 | 179.1° | 179.9° |
| C4 | C3 | N19 | C21 | 112.8° | 70.8° |
| C3 | C4 | C10 | CL1 | 1.0° | 0.0° |
| C4 | C3 | N19 | H9 | 67.2° | 109.1° |
| N19 | C3 | C4 | C10 | 0.5° | 0.0° |
| C3 | N19 | C21 | H9 | 180.0° | 179.9° |
| C3 | N19 | C21 | N22 | 56.1° | 5.2° |
| C3 | N19 | C21 | N29 | 123.5° | 174.5° |
| C4 | C10 | C8 | CL1 | 179.8° | 179.9° |
| C4 | C10 | C8 | H8 | 179.1° | 179.9° |
| C10 | C8 | N6 | H7 | 179.6° | 180.0° |
| N19 | C21 | N22 | N29 | 179.6° | 179.8° |
| N19 | C21 | N22 | C23 | 179.8° | 179.7° |
| N19 | C21 | N29 | C26 | 178.2° | 180.0° |
| N19 | C21 | N22 | H10 | 0.2° | 0.3° |
| CL1 | C10 | C8 | H8 | 0.7° | 0.2° |
| C21 | N22 | C23 | H10 | 180.0° | 180.0° |
| C21 | N22 | C23 | C26 | 1.0° | 0.3° |
| N22 | C21 | N29 | C26 | 2.2° | 0.3° |
| C21 | N22 | C23 | H5 | 179.0° | 179.8° |
| N22 | C21 | N19 | H9 | 123.9° | 174.7° |
| C23 | N22 | C21 | N29 | 0.6° | 0.0° |
| N22 | C23 | C26 | H5 | 180.0° | 179.5° |
| N22 | C23 | C26 | N29 | 1.9° | 0.5° |
| N22 | C23 | C26 | H6 | 178.1° | 179.6° |
| C21 | N29 | C26 | C23 | 2.5° | 0.4° |
| C21 | N29 | C26 | H6 | 177.5° | 179.6° |
| N29 | C21 | N19 | H9 | 56.6° | 5.6° |
| N29 | C21 | N22 | H10 | 179.4° | 180.0° |
| C23 | C26 | N29 | H6 | 180.0° | 180.0° |
| C26 | C23 | N22 | H10 | 179.0° | 179.7° |
| N29 | C26 | C23 | H5 | 178.1° | 180.0° |
| H2 | C15 | H3 | H4 | 119.9° | 119.9° |
| H5 | C23 | C26 | H6 | 1.9° | 0.0° |
| H5 | C23 | N22 | H10 | 1.0° | 0.2° |
| H7 | N6 | C8 | H8 | 0.4° | 0.1° |
