BP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C31 | sing | 1.39Å | 1.33Å | |
| S35 | C31 | sing | 1.77Å | 1.71Å | Aromatic |
| S35 | C33 | sing | 1.76Å | 1.71Å | Aromatic |
| C31 | N28 | doub | 1.30Å | 1.33Å | Aromatic |
| C33 | C30 | sing | 1.51Å | 1.53Å | |
| C33 | N26 | doub | 1.29Å | 1.33Å | Aromatic |
| N28 | N26 | sing | 1.26Å | 1.24Å | Aromatic |
| C1 | C32 | sing | 1.53Å | 0.94Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C32 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C30 | H5 | sing | 1.09Å | 1.10Å | |
| N27 | H6 | sing | 0.97Å | 1.00Å | |
| N27 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 10.89Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | C4 | sing | 1.51Å | 0.00Å | |
| C4 | S1 | sing | 1.77Å | 0.00Å | Aromatic |
| S1 | C6 | sing | 1.77Å | 0.00Å | Aromatic |
| C6 | N2 | doub | 1.30Å | 0.00Å | Aromatic |
| N2 | N1 | sing | 1.26Å | 0.00Å | Aromatic |
| N1 | C4 | doub | 1.29Å | 0.00Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 0.00Å | |
| C32 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 0.00Å | |
| C2 | H10 | sing | 1.09Å | 0.00Å | |
| C3 | H11 | sing | 1.09Å | 0.00Å | |
| C3 | H12 | sing | 1.09Å | 0.00Å | |
| N3 | H13 | sing | 0.97Å | 0.00Å | |
| N3 | H14 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C31 | S35 | 125.9° | 126.2° |
| N27 | C31 | N28 | 125.7° | 126.2° |
| C31 | N27 | H6 | 109.5° | 120.0° |
| C31 | N27 | H7 | 109.5° | 120.0° |
| C31 | S35 | C33 | 90.5° | 88.9° |
| S35 | C31 | N28 | 108.3° | 107.6° |
| S35 | C33 | C30 | 122.9° | 126.1° |
| S35 | C33 | N26 | 107.9° | 107.9° |
| C31 | N28 | N26 | 116.3° | 117.7° |
| C30 | C33 | N26 | 129.1° | 126.1° |
| C33 | C30 | C32 | 110.7° | 109.4° |
| C33 | C30 | H4 | 109.2° | 109.5° |
| C33 | C30 | H5 | 109.2° | 109.4° |
| C33 | N26 | N28 | 117.0° | 117.9° |
| C1 | C32 | C30 | 131.4° | 109.5° |
| C32 | C1 | H1 | 113.5° | 109.4° |
| C32 | C1 | H2 | 113.5° | 109.5° |
| C1 | C32 | H3 | 103.7° | 109.5° |
| C32 | C1 | C2 | 92.6° | 109.5° |
| C1 | C32 | H8 | 103.8° | 109.4° |
| C30 | C32 | H3 | 103.7° | 109.5° |
| C32 | C30 | H4 | 109.2° | 109.5° |
| C32 | C30 | H5 | 109.2° | 109.5° |
| C30 | C32 | H8 | 103.7° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | C2 | 113.5° | 109.4° |
| H2 | C1 | C2 | 113.5° | 109.5° |
| H3 | C32 | H8 | 109.5° | 109.5° |
| H4 | C30 | H5 | 109.4° | 109.5° |
| H6 | N27 | H7 | 109.5° | 120.0° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C1 | C2 | H9 | 90.0° | 109.4° |
| C1 | C2 | H10 | 90.0° | 109.4° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C3 | C2 | H9 | 90.0° | 109.4° |
| C3 | C2 | H10 | 90.0° | 109.5° |
| C2 | C3 | H11 | 90.0° | 109.4° |
| C2 | C3 | H12 | 90.0° | 109.5° |
| C3 | C4 | S1 | 90.0° | 126.0° |
| C3 | C4 | N1 | 90.0° | 126.1° |
| C4 | C3 | H11 | 90.0° | 109.4° |
| C4 | C3 | H12 | 90.0° | 109.5° |
| C4 | S1 | C6 | 90.0° | 88.8° |
| S1 | C4 | N1 | 90.0° | 107.8° |
| S1 | C6 | N2 | 90.0° | 107.7° |
| S1 | C6 | N3 | 90.0° | 126.2° |
| C6 | N2 | N1 | 90.0° | 117.5° |
| N2 | C6 | N3 | 90.0° | 126.1° |
| N2 | N1 | C4 | 90.0° | 118.0° |
| C6 | N3 | H13 | 90.0° | 119.9° |
| C6 | N3 | H14 | 90.0° | 120.0° |
| H9 | C2 | H10 | 90.0° | 109.5° |
| H11 | C3 | H12 | 90.0° | 109.5° |
| H13 | N3 | H14 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C31 | S35 | N28 | 177.4° | 179.8° |
| N27 | C31 | S35 | C33 | 177.2° | 180.0° |
| N27 | C31 | N28 | N26 | 177.2° | 179.9° |
| C31 | N27 | H6 | H7 | 120.0° | 179.9° |
| C31 | S35 | C33 | C30 | 179.0° | 180.0° |
| C31 | S35 | C33 | N26 | 0.3° | 0.2° |
| S35 | C31 | N28 | N26 | 0.2° | 0.1° |
| S35 | C31 | N27 | H6 | 0.0° | 0.0° |
| S35 | C31 | N27 | H7 | 120.0° | 180.0° |
| C33 | S35 | C31 | N28 | 0.3° | 0.2° |
| S35 | C33 | C30 | N26 | 179.1° | 179.7° |
| S35 | C33 | N26 | N28 | 0.2° | 0.2° |
| S35 | C33 | C30 | C32 | 87.2° | 89.7° |
| S35 | C33 | C30 | H4 | 152.6° | 150.3° |
| S35 | C33 | C30 | H5 | 33.0° | 30.3° |
| C31 | N28 | N26 | C33 | 0.0° | 0.1° |
| N28 | C31 | N27 | H6 | 177.0° | 179.8° |
| N28 | C31 | N27 | H7 | 63.0° | 0.2° |
| C30 | C33 | N26 | N28 | 179.0° | 180.0° |
| C33 | C30 | C32 | C1 | 101.8° | 180.0° |
| C33 | C30 | C32 | H4 | 120.2° | 120.0° |
| C33 | C30 | C32 | H5 | 120.2° | 119.9° |
| C33 | C30 | C32 | H3 | 135.4° | 60.0° |
| C33 | C30 | H4 | H5 | 119.4° | 119.9° |
| C33 | C30 | C32 | H8 | 21.0° | 60.0° |
| N26 | C33 | C30 | C32 | 92.0° | 90.0° |
| N26 | C33 | C30 | H4 | 28.3° | 30.0° |
| N26 | C33 | C30 | H5 | 147.8° | 150.0° |
| C1 | C32 | C30 | H3 | 122.8° | 120.0° |
| C1 | C32 | C30 | H8 | 122.8° | 119.9° |
| C32 | C1 | H1 | H2 | 127.9° | 120.0° |
| C32 | C1 | H1 | C2 | 104.1° | 120.0° |
| C32 | C1 | H2 | C2 | 104.1° | 120.1° |
| C1 | C32 | H3 | H8 | 110.2° | 120.0° |
| C1 | C32 | C30 | H4 | 138.0° | 60.0° |
| C1 | C32 | C30 | H5 | 18.4° | 60.1° |
| C32 | C1 | C2 | C3 | 90.0° | 180.0° |
| C32 | C1 | C2 | H9 | 90.0° | 60.0° |
| C32 | C1 | C2 | H10 | 90.0° | 59.9° |
| C30 | C32 | C1 | H1 | 114.2° | 60.0° |
| C30 | C32 | C1 | H2 | 11.6° | 59.9° |
| C30 | C32 | H3 | H8 | 110.2° | 120.0° |
| C32 | C30 | H4 | H5 | 119.4° | 120.1° |
| C30 | C32 | C1 | C2 | 128.7° | 180.0° |
| H1 | C1 | H2 | C2 | 128.0° | 120.0° |
| H1 | C1 | C32 | H3 | 8.6° | 60.0° |
| H1 | C1 | C2 | C3 | 90.0° | 60.0° |
| H1 | C1 | C32 | H8 | 123.0° | 180.0° |
| H1 | C1 | C2 | H9 | 90.0° | NaN° |
| H1 | C1 | C2 | H10 | 90.0° | 60.0° |
| H2 | C1 | C32 | H3 | 134.4° | 180.0° |
| H2 | C1 | C2 | C3 | 90.0° | 59.9° |
| H2 | C1 | C32 | H8 | 111.2° | 60.0° |
| H2 | C1 | C2 | H9 | 90.0° | 60.0° |
| H2 | C1 | C2 | H10 | 90.0° | 180.0° |
| H3 | C32 | C30 | H4 | 15.2° | 180.0° |
| H3 | C32 | C30 | H5 | 104.4° | 59.9° |
| H3 | C32 | C1 | C2 | 108.5° | 60.0° |
| H4 | C30 | C32 | H8 | 99.2° | 60.0° |
| H5 | C30 | C32 | H8 | 141.2° | 180.0° |
| C1 | C2 | C3 | H9 | 90.0° | 120.0° |
| C1 | C2 | C3 | H10 | 90.0° | 120.0° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C2 | C1 | C32 | H8 | 5.9° | 60.0° |
| C1 | C2 | H9 | H10 | 90.0° | 120.0° |
| C1 | C2 | C3 | H11 | 90.0° | 60.0° |
| C1 | C2 | C3 | H12 | 90.0° | 60.0° |
| C2 | C3 | C4 | H11 | 90.0° | 120.0° |
| C2 | C3 | C4 | H12 | 90.0° | 120.0° |
| C2 | C3 | C4 | S1 | 90.0° | 90.0° |
| C2 | C3 | C4 | N1 | 90.0° | 89.6° |
| C3 | C2 | H9 | H10 | 90.0° | 120.1° |
| C2 | C3 | H11 | H12 | 90.0° | 120.0° |
| C3 | C4 | S1 | N1 | 90.0° | 179.7° |
| C3 | C4 | S1 | C6 | 90.0° | 180.0° |
| C3 | C4 | N1 | N2 | 90.0° | 179.8° |
| C4 | C3 | C2 | H9 | 90.0° | 60.1° |
| C4 | C3 | C2 | H10 | 90.0° | 60.0° |
| C4 | C3 | H11 | H12 | 90.0° | 120.0° |
| C4 | S1 | C6 | N2 | 90.0° | 0.0° |
| S1 | C4 | N1 | N2 | 90.0° | 0.5° |
| C4 | S1 | C6 | N3 | 90.0° | 180.0° |
| S1 | C4 | C3 | H11 | 90.0° | 150.0° |
| S1 | C4 | C3 | H12 | 90.0° | 30.0° |
| S1 | C6 | N2 | N3 | 90.0° | 180.0° |
| S1 | C6 | N2 | N1 | 90.0° | 0.2° |
| C6 | S1 | C4 | N1 | 90.0° | 0.3° |
| S1 | C6 | N3 | H13 | 90.0° | 0.0° |
| S1 | C6 | N3 | H14 | 90.0° | 180.0° |
| C6 | N2 | N1 | C4 | 90.0° | 0.5° |
| N2 | C6 | N3 | H13 | 90.0° | 180.0° |
| N2 | C6 | N3 | H14 | 90.0° | 0.0° |
| N1 | N2 | C6 | N3 | 90.0° | 179.8° |
| N1 | C4 | C3 | H11 | 90.0° | 30.3° |
| N1 | C4 | C3 | H12 | 90.0° | 150.3° |
| C6 | N3 | H13 | H14 | 90.0° | 180.0° |
| H9 | C2 | C3 | H11 | 90.0° | NaN° |
| H9 | C2 | C3 | H12 | 90.0° | 60.0° |
| H10 | C2 | C3 | H11 | 90.0° | 60.0° |
| H10 | C2 | C3 | H12 | 90.0° | 180.0° |
