BMH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O71 | C7 | sing | 1.34Å | 1.23Å | |
| O71 | H71 | sing | 0.97Å | 0.95Å | |
| C7 | O72 | doub | 1.21Å | 1.31Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C61 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C61 | O62 | sing | 1.43Å | 1.44Å | |
| C61 | C62 | sing | 1.53Å | 1.52Å | |
| C61 | H61 | sing | 1.09Å | 1.12Å | |
| O62 | H62 | sing | 0.97Å | 0.95Å | |
| C62 | H621 | sing | 1.09Å | 1.12Å | |
| C62 | H622 | sing | 1.09Å | 1.12Å | |
| C62 | H623 | sing | 1.09Å | 1.11Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| C5 | C1 | sing | 1.54Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| N4 | C3 | sing | 1.39Å | 1.43Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C3 | C31 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.32Å | 1.55Å | |
| C31 | O31 | sing | 1.43Å | 1.33Å | |
| C31 | O32 | sing | 1.43Å | 1.25Å | |
| C31 | H31 | sing | 1.09Å | 1.11Å | |
| O32 | H32 | sing | 3.60Å | 0.95Å | |
| C1 | C11 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.52Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C2 | S21 | sing | 1.76Å | 1.83Å | |
| S21 | C22 | sing | 1.81Å | 1.79Å | |
| C22 | C23 | sing | 1.54Å | 1.51Å | |
| C22 | C27 | sing | 1.54Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.12Å | |
| C23 | N24 | sing | 1.47Å | 1.46Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| N24 | C25 | doub | 1.32Å | 1.46Å | Aromatic |
| N24 | N28 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.35Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| N28 | C27 | sing | 1.47Å | 1.47Å | |
| N28 | C29 | sing | 1.32Å | 1.46Å | Aromatic |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C29 | N26 | doub | 1.32Å | 1.35Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O71 | H71 | 119.4° | 120.0° |
| O71 | C7 | O72 | 119.4° | 120.0° |
| O71 | C7 | C6 | 121.2° | 120.0° |
| O72 | C7 | C6 | 119.4° | 120.0° |
| C7 | C6 | C61 | 115.7° | 109.5° |
| C7 | C6 | C5 | 111.3° | 109.4° |
| C7 | C6 | H6 | 104.1° | 109.5° |
| C61 | C6 | C5 | 110.7° | 109.5° |
| C61 | C6 | H6 | 104.7° | 109.5° |
| C6 | C61 | O62 | 113.4° | 109.5° |
| C6 | C61 | C62 | 114.5° | 109.5° |
| C6 | C61 | H61 | 101.4° | 109.5° |
| C5 | C6 | H6 | 109.8° | 109.4° |
| C6 | C5 | N4 | 103.4° | 110.5° |
| C6 | C5 | C1 | 116.8° | 110.5° |
| C6 | C5 | H5 | 106.3° | 110.4° |
| O62 | C61 | C62 | 103.7° | 109.5° |
| O62 | C61 | H61 | 112.6° | 109.5° |
| C61 | O62 | H62 | 113.4° | 106.8° |
| C62 | C61 | H61 | 111.6° | 109.4° |
| C61 | C62 | H621 | 110.4° | 109.5° |
| C61 | C62 | H622 | 114.4° | 109.5° |
| C61 | C62 | H623 | 110.4° | 109.5° |
| H621 | C62 | H622 | 110.4° | 109.5° |
| H621 | C62 | H623 | 99.9° | 109.4° |
| H622 | C62 | H623 | 110.4° | 109.4° |
| N4 | C5 | C1 | 100.5° | 104.2° |
| N4 | C5 | H5 | 121.3° | 110.5° |
| C5 | N4 | C3 | 107.4° | 109.1° |
| C5 | N4 | HN4 | 113.0° | 125.5° |
| C1 | C5 | H5 | 108.9° | 110.6° |
| C5 | C1 | C11 | 117.1° | 110.6° |
| C5 | C1 | C2 | 104.6° | 104.0° |
| C5 | C1 | H1 | 110.2° | 110.6° |
| C3 | N4 | HN4 | 113.0° | 125.4° |
| N4 | C3 | C31 | 113.3° | 123.2° |
| N4 | C3 | C2 | 103.0° | 113.5° |
| C31 | C3 | C2 | 115.6° | 123.2° |
| C3 | C31 | O31 | 116.7° | 109.5° |
| C3 | C31 | O32 | 122.7° | 109.5° |
| C3 | C31 | H31 | 99.7° | 109.5° |
| C3 | C2 | C1 | 104.8° | 109.2° |
| C3 | C2 | S21 | 116.0° | 125.4° |
| O31 | C31 | O32 | 120.6° | 109.5° |
| O31 | C31 | H31 | 130.8° | 109.4° |
| O32 | C31 | H31 | 40.8° | 109.5° |
| C31 | O32 | H32 | 122.7° | 31.2° |
| C11 | C1 | C2 | 115.8° | 110.6° |
| C11 | C1 | H1 | 97.5° | 110.5° |
| C1 | C11 | H111 | 109.4° | 109.5° |
| C1 | C11 | H112 | 117.1° | 109.5° |
| C1 | C11 | H113 | 109.5° | 109.5° |
| C2 | C1 | H1 | 111.7° | 110.5° |
| C1 | C2 | S21 | 105.3° | 125.4° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 100.7° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C2 | S21 | C22 | 105.5° | 100.0° |
| S21 | C22 | C23 | 110.7° | 110.8° |
| S21 | C22 | C27 | 105.3° | 110.8° |
| S21 | C22 | H22 | 110.7° | 110.7° |
| C23 | C22 | C27 | 107.5° | 102.4° |
| C23 | C22 | H22 | 108.7° | 110.8° |
| C22 | C23 | N24 | 105.4° | 105.1° |
| C22 | C23 | H231 | 113.7° | 110.4° |
| C22 | C23 | H232 | 113.7° | 110.3° |
| C27 | C22 | H22 | 113.8° | 111.0° |
| C22 | C27 | N28 | 105.5° | 105.0° |
| C22 | C27 | H271 | 113.7° | 110.3° |
| C22 | C27 | H272 | 113.7° | 110.3° |
| N24 | C23 | H231 | 113.8° | 110.3° |
| N24 | C23 | H232 | 113.7° | 110.3° |
| C23 | N24 | C25 | 121.3° | 143.4° |
| C23 | N24 | N28 | 111.6° | 110.0° |
| H231 | C23 | H232 | 96.7° | 110.3° |
| C25 | N24 | N28 | 105.1° | 106.6° |
| N24 | C25 | N26 | 110.6° | 108.5° |
| N24 | C25 | H25 | 128.0° | 125.8° |
| N24 | N28 | C27 | 110.0° | 110.0° |
| N24 | N28 | C29 | 105.4° | 106.6° |
| N26 | C25 | H25 | 121.4° | 125.7° |
| C25 | N26 | C29 | 108.0° | 109.8° |
| C27 | N28 | C29 | 123.1° | 143.4° |
| N28 | C27 | H271 | 113.7° | 110.3° |
| N28 | C27 | H272 | 113.7° | 110.3° |
| N28 | C29 | N26 | 110.6° | 108.5° |
| N28 | C29 | H29 | 128.0° | 125.8° |
| H271 | C27 | H272 | 96.7° | 110.4° |
| N26 | C29 | H29 | 121.3° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O71 | C7 | O72 | C6 | 178.3° | 179.9° |
| O71 | C7 | C6 | C61 | 177.6° | 87.8° |
| O71 | C7 | C6 | C5 | 54.9° | 152.2° |
| O71 | C7 | C6 | H6 | 63.3° | 32.3° |
| H71 | O71 | C7 | O72 | 180.0° | 0.1° |
| H71 | O71 | C7 | C6 | 1.8° | 180.0° |
| O72 | C7 | C6 | C61 | 0.7° | 92.2° |
| O72 | C7 | C6 | C5 | 126.9° | 27.8° |
| O72 | C7 | C6 | H6 | 114.9° | 147.8° |
| C7 | C6 | C61 | C5 | 127.8° | 120.0° |
| C7 | C6 | C61 | H6 | 113.9° | 120.1° |
| C7 | C6 | C5 | H6 | 114.7° | 120.0° |
| C7 | C6 | C61 | O62 | 168.9° | 67.2° |
| C7 | C6 | C61 | C62 | 72.4° | 172.8° |
| C7 | C6 | C61 | H61 | 47.9° | 52.8° |
| C7 | C6 | C5 | N4 | 174.7° | 51.1° |
| C7 | C6 | C5 | C1 | 75.9° | 63.7° |
| C7 | C6 | C5 | H5 | 45.9° | 173.6° |
| C61 | C6 | C5 | H6 | 115.1° | 120.0° |
| C6 | C61 | O62 | C62 | 124.8° | 120.0° |
| C6 | C61 | O62 | H61 | 114.5° | 120.0° |
| C6 | C61 | C62 | H61 | 114.5° | 120.0° |
| C6 | C61 | O62 | H62 | 180.0° | 72.3° |
| C6 | C61 | C62 | H621 | 54.7° | 180.0° |
| C6 | C61 | C62 | H622 | 180.0° | 60.0° |
| C6 | C61 | C62 | H623 | 54.7° | 60.0° |
| C61 | C6 | C5 | N4 | 55.1° | 69.0° |
| C61 | C6 | C5 | C1 | 54.3° | 176.2° |
| C61 | C6 | C5 | H5 | 176.1° | 53.6° |
| C5 | C6 | C61 | O62 | 41.0° | 52.8° |
| C5 | C6 | C61 | C62 | 159.8° | 67.2° |
| C5 | C6 | C61 | H61 | 80.0° | 172.8° |
| C6 | C5 | N4 | C1 | 121.1° | 118.7° |
| C6 | C5 | N4 | H5 | 118.9° | 122.5° |
| C6 | C5 | C1 | H5 | 120.4° | 122.6° |
| C6 | C5 | N4 | C3 | 75.4° | 118.7° |
| C6 | C5 | N4 | HN4 | 159.3° | 61.3° |
| C6 | C5 | C1 | C11 | 50.8° | 0.0° |
| C6 | C5 | C1 | C2 | 78.8° | 118.6° |
| C6 | C5 | C1 | H1 | 160.9° | 122.8° |
| H6 | C6 | C61 | O62 | 77.2° | 172.8° |
| H6 | C6 | C61 | C62 | 41.5° | 52.7° |
| H6 | C6 | C61 | H61 | 161.8° | 67.2° |
| H6 | C6 | C5 | N4 | 60.0° | 171.0° |
| H6 | C6 | C5 | C1 | 169.4° | 56.2° |
| H6 | C6 | C5 | H5 | 68.8° | 66.4° |
| O62 | C61 | C62 | H61 | 121.5° | 120.0° |
| O62 | C61 | C62 | H621 | 69.3° | 59.9° |
| O62 | C61 | C62 | H622 | 55.9° | 180.0° |
| O62 | C61 | C62 | H623 | 178.8° | 60.0° |
| C62 | C61 | O62 | H62 | 55.2° | 47.7° |
| C61 | C62 | H621 | H622 | 127.5° | 120.1° |
| C61 | C62 | H621 | H623 | 116.2° | 120.0° |
| C61 | C62 | H622 | H623 | 125.2° | 120.0° |
| H61 | C61 | O62 | H62 | 65.5° | 167.7° |
| H61 | C61 | C62 | H621 | 169.2° | 60.0° |
| H61 | C61 | C62 | H622 | 65.5° | 60.0° |
| H61 | C61 | C62 | H623 | 59.7° | 180.0° |
| H621 | C62 | H622 | H623 | 109.5° | 119.9° |
| N4 | C5 | C1 | H5 | 128.6° | 118.7° |
| C5 | N4 | C3 | HN4 | 125.3° | 180.0° |
| C5 | N4 | C3 | C31 | 165.1° | 180.0° |
| C5 | N4 | C3 | C2 | 39.5° | 0.0° |
| N4 | C5 | C1 | C11 | 161.8° | 118.7° |
| N4 | C5 | C1 | C2 | 32.2° | 0.1° |
| N4 | C5 | C1 | H1 | 88.1° | 118.5° |
| C1 | C5 | N4 | C3 | 45.7° | 0.0° |
| C1 | C5 | N4 | HN4 | 79.6° | 180.0° |
| C5 | C1 | C2 | C3 | 9.9° | 0.1° |
| C5 | C1 | C11 | C2 | 124.2° | 114.6° |
| C5 | C1 | C11 | H1 | 117.3° | 122.8° |
| C5 | C1 | C2 | H1 | 119.2° | 118.7° |
| C5 | C1 | C11 | H111 | 54.8° | 175.4° |
| C5 | C1 | C11 | H112 | 180.0° | 55.3° |
| C5 | C1 | C11 | H113 | 54.7° | 64.7° |
| C5 | C1 | C2 | S21 | 132.9° | 180.0° |
| H5 | C5 | N4 | C3 | 165.7° | 118.8° |
| H5 | C5 | N4 | HN4 | 40.4° | 61.2° |
| H5 | C5 | C1 | C11 | 69.6° | 122.5° |
| H5 | C5 | C1 | C2 | 160.7° | 118.8° |
| H5 | C5 | C1 | H1 | 40.5° | 0.2° |
| N4 | C3 | C31 | C2 | 118.6° | 180.0° |
| N4 | C3 | C31 | O31 | 171.0° | 65.3° |
| N4 | C3 | C31 | O32 | 6.6° | 54.7° |
| N4 | C3 | C31 | H31 | 43.1° | 174.8° |
| N4 | C3 | C2 | C1 | 16.8° | 0.0° |
| N4 | C3 | C2 | S21 | 98.9° | 180.0° |
| HN4 | N4 | C3 | C31 | 39.9° | 0.0° |
| HN4 | N4 | C3 | C2 | 85.8° | 180.0° |
| C3 | C31 | O31 | O32 | 177.6° | 120.0° |
| C3 | C31 | O31 | H31 | 133.1° | 120.0° |
| C3 | C31 | O32 | H31 | 64.0° | 120.1° |
| C3 | C31 | O32 | H32 | 180.0° | 15.3° |
| C31 | C3 | C2 | C1 | 141.0° | 180.0° |
| C31 | C3 | C2 | S21 | 25.3° | 0.0° |
| C2 | C3 | C31 | O31 | 70.4° | 114.8° |
| C2 | C3 | C31 | O32 | 112.0° | 125.2° |
| C2 | C3 | C31 | H31 | 75.5° | 5.2° |
| C3 | C2 | C1 | C11 | 140.4° | 118.8° |
| C3 | C2 | C1 | S21 | 122.9° | 180.0° |
| C3 | C2 | C1 | H1 | 109.3° | 118.6° |
| C3 | C2 | S21 | C22 | 92.7° | 113.3° |
| O31 | C31 | O32 | H31 | 118.5° | 119.9° |
| O31 | C31 | O32 | H32 | 2.5° | 135.3° |
| H31 | C31 | O32 | H32 | 116.0° | 104.8° |
| C11 | C1 | C2 | H1 | 110.3° | 122.6° |
| C1 | C11 | H111 | H112 | 129.6° | 120.0° |
| C1 | C11 | H111 | H113 | 115.2° | 120.0° |
| C1 | C11 | H112 | H113 | 125.3° | 120.0° |
| C11 | C1 | C2 | S21 | 96.7° | 61.2° |
| C2 | C1 | C11 | H111 | 69.4° | 70.0° |
| C2 | C1 | C11 | H112 | 55.8° | 170.0° |
| C2 | C1 | C11 | H113 | 178.9° | 49.9° |
| C1 | C2 | S21 | C22 | 151.8° | 66.7° |
| H1 | C1 | C11 | H111 | 172.0° | 52.6° |
| H1 | C1 | C11 | H112 | 62.7° | 67.5° |
| H1 | C1 | C11 | H113 | 62.6° | 172.5° |
| H1 | C1 | C2 | S21 | 13.6° | 61.4° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| C2 | S21 | C22 | C23 | 65.9° | 171.0° |
| C2 | S21 | C22 | C27 | 178.2° | 76.0° |
| C2 | S21 | C22 | H22 | 54.8° | 47.6° |
| S21 | C22 | C23 | C27 | 114.5° | 118.2° |
| S21 | C22 | C23 | H22 | 121.8° | 123.4° |
| S21 | C22 | C27 | H22 | 121.5° | 123.5° |
| S21 | C22 | C23 | N24 | 116.4° | 144.1° |
| S21 | C22 | C23 | H231 | 118.3° | 96.9° |
| S21 | C22 | C23 | H232 | 8.9° | 25.3° |
| S21 | C22 | C27 | N28 | 119.9° | 144.2° |
| S21 | C22 | C27 | H271 | 5.4° | 25.3° |
| S21 | C22 | C27 | H272 | 114.9° | 96.9° |
| C23 | C22 | C27 | H22 | 120.4° | 118.3° |
| C22 | C23 | N24 | H231 | 125.3° | 119.0° |
| C22 | C23 | N24 | H232 | 125.3° | 118.9° |
| C22 | C23 | H231 | H232 | 119.7° | 122.2° |
| C22 | C23 | N24 | C25 | 125.9° | 162.9° |
| C22 | C23 | N24 | N28 | 1.3° | 16.9° |
| C23 | C22 | C27 | N28 | 1.7° | 26.0° |
| C23 | C22 | C27 | H271 | 123.5° | 92.9° |
| C23 | C22 | C27 | H272 | 127.0° | 144.8° |
| C27 | C22 | C23 | N24 | 1.8° | 25.9° |
| C27 | C22 | C23 | H231 | 127.1° | 144.9° |
| C27 | C22 | C23 | H232 | 123.4° | 92.9° |
| C22 | C27 | N28 | N24 | 1.0° | 17.0° |
| C22 | C27 | N28 | H271 | 125.3° | 118.9° |
| C22 | C27 | N28 | H272 | 125.3° | 118.9° |
| C22 | C27 | N28 | C29 | 126.0° | 163.0° |
| C22 | C27 | H271 | H272 | 119.6° | 122.2° |
| H22 | C22 | C23 | N24 | 121.8° | 92.5° |
| H22 | C22 | C23 | H231 | 3.5° | 26.5° |
| H22 | C22 | C23 | H232 | 113.0° | 148.7° |
| H22 | C22 | C27 | N28 | 118.7° | 92.3° |
| H22 | C22 | C27 | H271 | 116.0° | 148.8° |
| H22 | C22 | C27 | H272 | 6.6° | 26.5° |
| N24 | C23 | H231 | H232 | 119.6° | 122.1° |
| C23 | N24 | C25 | N28 | 127.6° | 179.9° |
| C23 | N24 | C25 | N26 | 131.8° | 179.9° |
| C23 | N24 | C25 | H25 | 48.2° | 0.1° |
| C23 | N24 | N28 | C27 | 0.2° | 0.1° |
| C23 | N24 | N28 | C29 | 134.5° | 179.9° |
| H231 | C23 | N24 | C25 | 108.8° | 44.0° |
| H231 | C23 | N24 | N28 | 126.6° | 135.9° |
| H232 | C23 | N24 | C25 | 0.7° | 78.2° |
| H232 | C23 | N24 | N28 | 124.0° | 102.0° |
| N24 | C25 | N26 | H25 | 180.0° | 180.0° |
| C25 | N24 | N28 | C27 | 133.5° | 180.0° |
| C25 | N24 | N28 | C29 | 1.3° | 0.0° |
| N24 | C25 | N26 | C29 | 5.6° | 0.0° |
| N28 | N24 | C25 | N26 | 4.2° | 0.0° |
| N28 | N24 | C25 | H25 | 175.8° | 180.0° |
| N24 | N28 | C27 | C29 | 125.1° | 179.9° |
| N24 | N28 | C27 | H271 | 124.3° | 101.9° |
| N24 | N28 | C27 | H272 | 126.2° | 135.9° |
| N24 | N28 | C29 | N26 | 2.0° | 0.0° |
| N24 | N28 | C29 | H29 | 178.0° | 180.0° |
| C25 | N26 | C29 | N28 | 4.7° | 0.0° |
| C25 | N26 | C29 | H29 | 175.3° | 180.0° |
| H25 | C25 | N26 | C29 | 174.4° | 180.0° |
| N28 | C27 | H271 | H272 | 119.6° | 122.2° |
| C27 | N28 | C29 | N26 | 129.1° | 180.0° |
| C27 | N28 | C29 | H29 | 50.9° | 0.0° |
| C29 | N28 | C27 | H271 | 0.8° | 78.1° |
| C29 | N28 | C27 | H272 | 108.7° | 44.2° |
| N28 | C29 | N26 | H29 | 180.0° | 180.0° |
