BP9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C31 | sing | 1.39Å | 1.40Å | |
| S35 | C31 | sing | 1.76Å | 1.70Å | Aromatic |
| S35 | C33 | sing | 1.77Å | 1.61Å | Aromatic |
| C31 | N28 | doub | 1.30Å | 1.44Å | Aromatic |
| C33 | C30 | sing | 1.51Å | 1.50Å | |
| C33 | N26 | doub | 1.29Å | 1.40Å | Aromatic |
| N28 | N26 | sing | 1.26Å | 1.35Å | Aromatic |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| N27 | H1 | sing | 0.97Å | 1.00Å | |
| N27 | H2 | sing | 0.97Å | 1.00Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C32 | H5 | sing | 1.09Å | 1.10Å | |
| C32 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | C1 | sing | 1.53Å | 11.06Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C3 | N1 | doub | 1.29Å | 0.00Å | Aromatic |
| N1 | N2 | sing | 1.26Å | 0.00Å | Aromatic |
| N2 | C6 | doub | 1.30Å | 0.00Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 0.00Å | Aromatic |
| S1 | C3 | sing | 1.77Å | 0.00Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 0.00Å | |
| C1 | H7 | sing | 1.09Å | 0.00Å | |
| C1 | H8 | sing | 1.09Å | 0.00Å | |
| C2 | H9 | sing | 1.09Å | 0.00Å | |
| C2 | H10 | sing | 1.09Å | 0.00Å | |
| N3 | H11 | sing | 0.97Å | 0.00Å | |
| N3 | H12 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C31 | S35 | 118.9° | 126.2° |
| N27 | C31 | N28 | 137.4° | 126.2° |
| C31 | N27 | H1 | 109.5° | 120.0° |
| C31 | N27 | H2 | 109.5° | 120.0° |
| C31 | S35 | C33 | 98.4° | 88.9° |
| S35 | C31 | N28 | 103.6° | 107.7° |
| S35 | C33 | C30 | 140.1° | 126.1° |
| S35 | C33 | N26 | 109.7° | 107.8° |
| C31 | N28 | N26 | 115.8° | 117.6° |
| C30 | C33 | N26 | 110.2° | 126.1° |
| C33 | C30 | C32 | 106.6° | 109.5° |
| C33 | C30 | H3 | 110.2° | 109.5° |
| C33 | C30 | H4 | 110.2° | 109.5° |
| C33 | N26 | N28 | 112.5° | 118.0° |
| C32 | C30 | H3 | 110.2° | 109.5° |
| C32 | C30 | H4 | 110.2° | 109.5° |
| C30 | C32 | H5 | 105.8° | 109.5° |
| C30 | C32 | H6 | 105.8° | 109.5° |
| C30 | C32 | C1 | 123.6° | 109.5° |
| H1 | N27 | H2 | 109.5° | 120.0° |
| H3 | C30 | H4 | 109.5° | 109.4° |
| H5 | C32 | H6 | 109.5° | 109.5° |
| H5 | C32 | C1 | 105.8° | 109.5° |
| H6 | C32 | C1 | 105.8° | 109.5° |
| C32 | C1 | C2 | 90.0° | 109.4° |
| C32 | C1 | H7 | 90.0° | 109.5° |
| C32 | C1 | H8 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C2 | C1 | H7 | 90.0° | 109.5° |
| C2 | C1 | H8 | 90.0° | 109.5° |
| C1 | C2 | H9 | 90.0° | 109.5° |
| C1 | C2 | H10 | 90.0° | 109.5° |
| C2 | C3 | N1 | 90.0° | 126.1° |
| C2 | C3 | S1 | 90.0° | 126.0° |
| C3 | C2 | H9 | 90.0° | 109.4° |
| C3 | C2 | H10 | 90.0° | 109.5° |
| C3 | N1 | N2 | 90.0° | 118.0° |
| N1 | C3 | S1 | 90.0° | 107.9° |
| N1 | N2 | C6 | 90.0° | 117.6° |
| N2 | C6 | S1 | 90.0° | 107.7° |
| N2 | C6 | N3 | 90.0° | 126.2° |
| C6 | S1 | C3 | 90.0° | 88.8° |
| S1 | C6 | N3 | 90.0° | 126.1° |
| C6 | N3 | H11 | 90.0° | 119.9° |
| C6 | N3 | H12 | 90.0° | 120.1° |
| H7 | C1 | H8 | 90.0° | 109.5° |
| H9 | C2 | H10 | 90.0° | 109.5° |
| H11 | N3 | H12 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C31 | S35 | N28 | 180.0° | 180.0° |
| N27 | C31 | S35 | C33 | 179.9° | 180.0° |
| N27 | C31 | N28 | N26 | 179.9° | 180.0° |
| C31 | N27 | H1 | H2 | 120.0° | 179.9° |
| C31 | S35 | C33 | C30 | 179.9° | 180.0° |
| C31 | S35 | C33 | N26 | 0.1° | 0.0° |
| S35 | C31 | N28 | N26 | 0.1° | 0.1° |
| S35 | C31 | N27 | H1 | 0.0° | 180.0° |
| S35 | C31 | N27 | H2 | 120.0° | 0.1° |
| C33 | S35 | C31 | N28 | 0.1° | 0.0° |
| S35 | C33 | C30 | N26 | 180.0° | 180.0° |
| S35 | C33 | N26 | N28 | 0.0° | 0.0° |
| S35 | C33 | C30 | C32 | 82.9° | 90.0° |
| S35 | C33 | C30 | H3 | 157.5° | 150.0° |
| S35 | C33 | C30 | H4 | 36.6° | 30.0° |
| C31 | N28 | N26 | C33 | 0.0° | 0.1° |
| N28 | C31 | N27 | H1 | 180.0° | 0.0° |
| N28 | C31 | N27 | H2 | 60.0° | 179.9° |
| C30 | C33 | N26 | N28 | 180.0° | 179.9° |
| C33 | C30 | C32 | H3 | 119.5° | 120.0° |
| C33 | C30 | C32 | H4 | 119.5° | 120.0° |
| C33 | C30 | H3 | H4 | 121.3° | 120.0° |
| C33 | C30 | C32 | H5 | 148.8° | 60.0° |
| C33 | C30 | C32 | H6 | 95.0° | 60.0° |
| C33 | C30 | C32 | C1 | 26.9° | 180.0° |
| N26 | C33 | C30 | C32 | 97.1° | 90.0° |
| N26 | C33 | C30 | H3 | 22.5° | 30.1° |
| N26 | C33 | C30 | H4 | 143.4° | 150.0° |
| C32 | C30 | H3 | H4 | 121.3° | 120.0° |
| C30 | C32 | H5 | H6 | 113.6° | 120.0° |
| C30 | C32 | H5 | C1 | 132.7° | 120.0° |
| C30 | C32 | H6 | C1 | 132.7° | 120.0° |
| C30 | C32 | C1 | C2 | 90.0° | 180.0° |
| C30 | C32 | C1 | H7 | 90.0° | 60.0° |
| C30 | C32 | C1 | H8 | 90.0° | 60.0° |
| H3 | C30 | C32 | H5 | 29.3° | 60.0° |
| H3 | C30 | C32 | H6 | 145.4° | 180.0° |
| H3 | C30 | C32 | C1 | 92.6° | 60.0° |
| H4 | C30 | C32 | H5 | 91.6° | 180.0° |
| H4 | C30 | C32 | H6 | 24.5° | 60.0° |
| H4 | C30 | C32 | C1 | 146.4° | 60.0° |
| H5 | C32 | H6 | C1 | 113.6° | 120.0° |
| H5 | C32 | C1 | C2 | 90.0° | 60.0° |
| H5 | C32 | C1 | H7 | 90.0° | NaN° |
| H5 | C32 | C1 | H8 | 90.0° | 60.0° |
| H6 | C32 | C1 | C2 | 90.0° | 60.0° |
| H6 | C32 | C1 | H7 | 90.0° | 60.0° |
| H6 | C32 | C1 | H8 | 90.0° | 180.0° |
| C32 | C1 | C2 | H7 | 90.0° | 120.0° |
| C32 | C1 | C2 | H8 | 90.0° | 120.0° |
| C32 | C1 | C2 | C3 | 90.0° | 180.0° |
| C32 | C1 | H7 | H8 | 90.0° | 120.0° |
| C32 | C1 | C2 | H9 | 90.0° | 60.0° |
| C32 | C1 | C2 | H10 | 90.0° | 60.0° |
| C1 | C2 | C3 | H9 | 90.0° | 120.0° |
| C1 | C2 | C3 | H10 | 90.0° | 120.0° |
| C1 | C2 | C3 | N1 | 90.0° | 89.9° |
| C1 | C2 | C3 | S1 | 90.0° | 90.2° |
| C2 | C1 | H7 | H8 | 90.0° | 120.0° |
| C1 | C2 | H9 | H10 | 90.0° | 120.0° |
| C2 | C3 | N1 | S1 | 90.0° | 179.8° |
| C2 | C3 | N1 | N2 | 90.0° | 180.0° |
| C2 | C3 | S1 | C6 | 90.0° | 179.9° |
| C3 | C2 | C1 | H7 | 90.0° | 60.0° |
| C3 | C2 | C1 | H8 | 90.0° | 60.0° |
| C3 | C2 | H9 | H10 | 90.0° | 120.0° |
| C3 | N1 | N2 | C6 | 90.0° | 0.0° |
| N1 | C3 | S1 | C6 | 90.0° | 0.2° |
| N1 | C3 | C2 | H9 | 90.0° | 30.1° |
| N1 | C3 | C2 | H10 | 90.0° | 150.1° |
| N1 | N2 | C6 | S1 | 90.0° | 0.2° |
| N2 | N1 | C3 | S1 | 90.0° | 0.2° |
| N1 | N2 | C6 | N3 | 90.0° | 179.9° |
| N2 | C6 | S1 | N3 | 90.0° | 179.8° |
| N2 | C6 | S1 | C3 | 90.0° | 0.2° |
| N2 | C6 | N3 | H11 | 90.0° | 0.1° |
| N2 | C6 | N3 | H12 | 90.0° | 179.9° |
| S1 | C6 | N3 | H11 | 90.0° | 179.8° |
| S1 | C6 | N3 | H12 | 90.0° | 0.3° |
| C3 | S1 | C6 | N3 | 90.0° | 179.9° |
| S1 | C3 | C2 | H9 | 90.0° | 149.8° |
| S1 | C3 | C2 | H10 | 90.0° | 29.8° |
| C6 | N3 | H11 | H12 | 90.0° | 180.0° |
| H7 | C1 | C2 | H9 | 90.0° | 180.0° |
| H7 | C1 | C2 | H10 | 90.0° | 60.0° |
| H8 | C1 | C2 | H9 | 90.0° | 60.0° |
| H8 | C1 | C2 | H10 | 90.0° | 180.0° |
