BWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.44Å | |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.48Å | |
| C9 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.34Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.4° | 120.1° |
| C6 | C7 | C8 | 119.2° | 119.9° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C6 | C7 | H4 | 120.4° | 120.0° |
| C6 | C5 | C4 | 120.3° | 120.1° |
| C6 | C5 | H2 | 119.9° | 119.9° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C7 | C8 | N1 | 118.5° | 120.1° |
| C7 | C8 | C3 | 121.0° | 119.8° |
| C8 | C7 | H4 | 120.4° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C5 | C4 | H1 | 119.7° | 119.9° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| N1 | C8 | C3 | 120.5° | 120.1° |
| C8 | N1 | C9 | 127.7° | 127.1° |
| C8 | N1 | C11 | 126.8° | 127.1° |
| C8 | C3 | C4 | 118.4° | 120.0° |
| C8 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C9 | N1 | C11 | 105.5° | 105.8° |
| N1 | C9 | C10 | 125.2° | 126.4° |
| N1 | C9 | N2 | 109.3° | 107.2° |
| N1 | C11 | C12 | 124.5° | 126.4° |
| N1 | C11 | N3 | 109.4° | 107.2° |
| C10 | C9 | N2 | 125.5° | 126.4° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.4° | 109.4° |
| C3 | C2 | N | 112.6° | 109.4° |
| C3 | C2 | H15 | 108.7° | 109.5° |
| C3 | C2 | H16 | 108.7° | 109.4° |
| C12 | C11 | N3 | 126.1° | 126.4° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.4° | 109.5° |
| C9 | N2 | N3 | 107.9° | 109.9° |
| C11 | N3 | N2 | 107.9° | 109.9° |
| C2 | N | C1 | 126.0° | 120.0° |
| C2 | N | H14 | 117.0° | 120.0° |
| N | C2 | H15 | 108.7° | 109.5° |
| N | C2 | H16 | 108.7° | 109.5° |
| N | C1 | O | 121.9° | 120.0° |
| N | C1 | C | 116.2° | 120.0° |
| C1 | N | H14 | 117.0° | 120.0° |
| O | C1 | C | 121.9° | 120.0° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C7 | C8 | N1 | 179.5° | 180.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.1° |
| C7 | C6 | C5 | H2 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.8° |
| C5 | C6 | C7 | H4 | 179.7° | 180.0° |
| C7 | C8 | N1 | C3 | 179.1° | 180.0° |
| C7 | C8 | C3 | C4 | 0.8° | 0.0° |
| C7 | C8 | N1 | C9 | 79.0° | 90.0° |
| C7 | C8 | N1 | C11 | 103.2° | 90.3° |
| C7 | C8 | C3 | C2 | 175.8° | 179.8° |
| C8 | C7 | C6 | H3 | 179.7° | 180.0° |
| C5 | C4 | C3 | C8 | 0.5° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 176.0° | 179.7° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| N1 | C8 | C3 | C4 | 179.9° | 180.0° |
| C8 | N1 | C9 | C11 | 178.2° | 179.7° |
| C8 | N1 | C9 | C10 | 5.7° | 0.3° |
| N1 | C8 | C3 | C2 | 3.3° | 0.3° |
| C8 | N1 | C11 | C12 | 5.1° | 0.3° |
| C8 | N1 | C9 | N2 | 176.7° | 179.8° |
| C8 | N1 | C11 | N3 | 176.7° | 179.7° |
| N1 | C8 | C7 | H4 | 0.5° | 0.0° |
| C8 | C3 | C4 | C2 | 176.6° | 179.7° |
| C3 | C8 | N1 | C9 | 100.1° | 90.0° |
| C3 | C8 | N1 | C11 | 77.8° | 89.6° |
| C8 | C3 | C2 | N | 67.5° | 79.7° |
| C8 | C3 | C4 | H1 | 179.5° | 179.7° |
| C3 | C8 | C7 | H4 | 179.6° | 180.0° |
| C8 | C3 | C2 | H15 | 172.1° | 40.3° |
| C8 | C3 | C2 | H16 | 53.0° | 160.3° |
| C4 | C3 | C2 | N | 109.0° | 100.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C2 | H15 | 11.4° | 140.0° |
| C4 | C3 | C2 | H16 | 130.5° | 20.0° |
| N1 | C9 | C10 | N2 | 177.2° | 180.0° |
| C9 | N1 | C11 | C12 | 176.7° | 180.0° |
| C9 | N1 | C11 | N3 | 1.5° | 0.0° |
| N1 | C9 | N2 | N3 | 0.9° | 0.0° |
| N1 | C9 | C10 | H5 | 177.2° | 90.0° |
| N1 | C9 | C10 | H6 | 57.2° | 150.0° |
| N1 | C9 | C10 | H7 | 62.8° | 30.0° |
| C11 | N1 | C9 | C10 | 176.1° | 180.0° |
| N1 | C11 | C12 | N3 | 177.9° | 179.9° |
| C11 | N1 | C9 | N2 | 1.5° | 0.0° |
| N1 | C11 | N3 | N2 | 1.0° | 0.0° |
| N1 | C11 | C12 | H8 | 177.9° | 90.0° |
| N1 | C11 | C12 | H9 | 62.1° | 150.0° |
| N1 | C11 | C12 | H10 | 57.9° | 30.0° |
| C10 | C9 | N2 | N3 | 176.7° | 180.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H7 | 120.0° | 119.9° |
| C3 | C2 | N | H15 | 120.5° | 120.0° |
| C3 | C2 | N | H16 | 120.5° | 119.9° |
| C3 | C2 | N | C1 | 129.8° | 180.0° |
| C2 | C3 | C4 | H1 | 4.0° | 0.0° |
| C3 | C2 | N | H14 | 50.2° | 0.0° |
| C3 | C2 | H15 | H16 | 118.6° | 120.0° |
| C12 | C11 | N3 | N2 | 177.1° | 179.9° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H10 | 120.0° | 120.0° |
| C11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C9 | N2 | N3 | C11 | 0.1° | 0.0° |
| N2 | C9 | C10 | H5 | 0.0° | 90.0° |
| N2 | C9 | C10 | H6 | 120.0° | 30.0° |
| N2 | C9 | C10 | H7 | 120.0° | 150.0° |
| N3 | C11 | C12 | H8 | 0.0° | 90.0° |
| N3 | C11 | C12 | H9 | 120.0° | 30.1° |
| N3 | C11 | C12 | H10 | 120.0° | 150.0° |
| C2 | N | C1 | H14 | 180.0° | 180.0° |
| C2 | N | C1 | O | 0.5° | 0.0° |
| C2 | N | C1 | C | 177.6° | 180.0° |
| N | C2 | H15 | H16 | 118.6° | 120.0° |
| N | C1 | O | C | 178.0° | 179.9° |
| N | C1 | C | H11 | 178.1° | 180.0° |
| N | C1 | C | H12 | 58.1° | 60.0° |
| N | C1 | C | H13 | 61.9° | 60.1° |
| C1 | N | C2 | H15 | 109.7° | 60.0° |
| C1 | N | C2 | H16 | 9.4° | 60.0° |
| O | C1 | C | H11 | 0.0° | 0.0° |
| O | C1 | C | H12 | 120.0° | 120.0° |
| O | C1 | C | H13 | 120.0° | 119.9° |
| O | C1 | N | H14 | 179.5° | 180.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| C | C1 | N | H14 | 2.4° | 0.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H3 | C6 | C7 | H4 | 0.3° | 0.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.1° |
| H8 | C12 | H9 | H10 | 120.0° | 119.9° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | N | C2 | H15 | 70.3° | 120.0° |
| H14 | N | C2 | H16 | 170.6° | 120.0° |
