BCH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.12Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C18 | O12 | doub | 1.21Å | 1.24Å | |
| C18 | S17 | sing | 1.71Å | 1.84Å | |
| S17 | C16 | sing | 1.81Å | 1.87Å | |
| C16 | C15 | sing | 1.53Å | 1.59Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C15 | N14 | sing | 1.47Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| N14 | C13 | sing | 1.47Å | 1.52Å | |
| N14 | C22 | sing | 1.47Å | 1.48Å | |
| N14 | C11 | sing | 1.47Å | 1.45Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | H211 | 111.9° | 109.5° |
| C20 | C21 | H212 | 111.3° | 109.5° |
| C20 | C21 | H213 | 111.3° | 109.5° |
| C21 | C20 | C19 | 111.9° | 109.5° |
| C21 | C20 | H201 | 111.3° | 109.4° |
| C21 | C20 | H202 | 111.3° | 109.4° |
| H211 | C21 | H212 | 111.3° | 109.5° |
| H211 | C21 | H213 | 111.3° | 109.5° |
| H212 | C21 | H213 | 99.1° | 109.4° |
| C19 | C20 | H201 | 111.3° | 109.5° |
| C19 | C20 | H202 | 111.3° | 109.5° |
| C20 | C19 | C18 | 113.3° | 109.5° |
| C20 | C19 | H191 | 110.8° | 109.4° |
| C20 | C19 | H192 | 110.8° | 109.4° |
| H201 | C20 | H202 | 99.1° | 109.5° |
| C18 | C19 | H191 | 110.8° | 109.5° |
| C18 | C19 | H192 | 110.8° | 109.5° |
| C19 | C18 | O12 | 121.2° | 120.0° |
| C19 | C18 | S17 | 117.4° | 120.0° |
| H191 | C19 | H192 | 99.5° | 109.5° |
| O12 | C18 | S17 | 121.4° | 120.0° |
| C18 | S17 | C16 | 106.5° | 100.0° |
| S17 | C16 | C15 | 121.2° | 109.5° |
| S17 | C16 | H161 | 108.0° | 109.5° |
| S17 | C16 | H162 | 108.0° | 109.5° |
| C15 | C16 | H161 | 108.1° | 109.5° |
| C15 | C16 | H162 | 108.1° | 109.5° |
| C16 | C15 | N14 | 116.8° | 109.5° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 101.8° | 109.4° |
| N14 | C15 | H151 | 109.6° | 109.5° |
| N14 | C15 | H152 | 109.6° | 109.5° |
| C15 | N14 | C13 | 113.9° | 109.5° |
| C15 | N14 | C22 | 109.8° | 109.5° |
| C15 | N14 | C11 | 106.8° | 109.5° |
| H151 | C15 | H152 | 100.6° | 109.4° |
| C13 | N14 | C22 | 108.2° | 109.5° |
| C13 | N14 | C11 | 108.4° | 109.4° |
| N14 | C13 | H131 | 114.0° | 109.5° |
| N14 | C13 | H132 | 110.6° | 109.5° |
| N14 | C13 | H133 | 110.6° | 109.5° |
| C22 | N14 | C11 | 109.6° | 109.5° |
| N14 | C22 | H221 | 109.7° | 109.5° |
| N14 | C22 | H222 | 112.1° | 109.4° |
| N14 | C22 | H223 | 112.0° | 109.5° |
| N14 | C11 | H111 | 106.8° | 109.5° |
| N14 | C11 | H112 | 113.2° | 109.5° |
| N14 | C11 | H113 | 113.2° | 109.5° |
| H131 | C13 | H132 | 110.6° | 109.5° |
| H131 | C13 | H133 | 110.6° | 109.5° |
| H132 | C13 | H133 | 99.6° | 109.5° |
| H221 | C22 | H222 | 112.2° | 109.5° |
| H221 | C22 | H223 | 112.1° | 109.5° |
| H222 | C22 | H223 | 98.4° | 109.5° |
| H111 | C11 | H112 | 113.2° | 109.5° |
| H111 | C11 | H113 | 113.3° | 109.5° |
| H112 | C11 | H113 | 97.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | H211 | H212 | 125.2° | 120.1° |
| C20 | C21 | H211 | H213 | 125.3° | 120.1° |
| C20 | C21 | H212 | H213 | 117.2° | 120.0° |
| C21 | C20 | C19 | H201 | 125.2° | 120.0° |
| C21 | C20 | C19 | H202 | 125.3° | 120.0° |
| C21 | C20 | H201 | H202 | 117.2° | 120.0° |
| C21 | C20 | C19 | C18 | 62.4° | 180.0° |
| C21 | C20 | C19 | H191 | 62.8° | 60.0° |
| C21 | C20 | C19 | H192 | 172.3° | 60.0° |
| H211 | C21 | H212 | H213 | 117.2° | 119.9° |
| H211 | C21 | C20 | C19 | 180.0° | 180.0° |
| H211 | C21 | C20 | H201 | 54.8° | 60.0° |
| H211 | C21 | C20 | H202 | 54.8° | 60.0° |
| H212 | C21 | C20 | C19 | 54.8° | 60.0° |
| H212 | C21 | C20 | H201 | 70.5° | 60.0° |
| H212 | C21 | C20 | H202 | 180.0° | 180.0° |
| H213 | C21 | C20 | C19 | 54.7° | 60.0° |
| H213 | C21 | C20 | H201 | 179.9° | 180.0° |
| H213 | C21 | C20 | H202 | 70.6° | 60.0° |
| C19 | C20 | H201 | H202 | 117.2° | 120.0° |
| C20 | C19 | C18 | H191 | 125.2° | 120.0° |
| C20 | C19 | C18 | H192 | 125.3° | 120.0° |
| C20 | C19 | H191 | H192 | 116.7° | 119.9° |
| C20 | C19 | C18 | O12 | 77.1° | 0.0° |
| C20 | C19 | C18 | S17 | 104.6° | 180.0° |
| H201 | C20 | C19 | C18 | 172.3° | 60.0° |
| H201 | C20 | C19 | H191 | 62.5° | 180.0° |
| H201 | C20 | C19 | H192 | 47.0° | 60.0° |
| H202 | C20 | C19 | C18 | 62.8° | 60.0° |
| H202 | C20 | C19 | H191 | 172.0° | 60.0° |
| H202 | C20 | C19 | H192 | 62.5° | 180.0° |
| C18 | C19 | H191 | H192 | 116.7° | 120.1° |
| C19 | C18 | O12 | S17 | 178.2° | 180.0° |
| C19 | C18 | S17 | C16 | 177.1° | 180.0° |
| H191 | C19 | C18 | O12 | 157.6° | 120.0° |
| H191 | C19 | C18 | S17 | 20.7° | 60.0° |
| H192 | C19 | C18 | O12 | 48.1° | 120.0° |
| H192 | C19 | C18 | S17 | 130.2° | 60.0° |
| O12 | C18 | S17 | C16 | 4.6° | 0.0° |
| C18 | S17 | C16 | C15 | 41.8° | 180.0° |
| C18 | S17 | C16 | H161 | 83.5° | 60.0° |
| C18 | S17 | C16 | H162 | 167.1° | 60.0° |
| S17 | C16 | C15 | H161 | 125.3° | 120.0° |
| S17 | C16 | C15 | H162 | 125.2° | 120.0° |
| S17 | C16 | H161 | H162 | 113.6° | 120.0° |
| S17 | C16 | C15 | N14 | 176.3° | 180.0° |
| S17 | C16 | C15 | H151 | 58.4° | 60.0° |
| S17 | C16 | C15 | H152 | 51.1° | 60.0° |
| C15 | C16 | H161 | H162 | 113.7° | 120.0° |
| C16 | C15 | N14 | H151 | 125.2° | 120.0° |
| C16 | C15 | N14 | H152 | 125.2° | 120.0° |
| C16 | C15 | H151 | H152 | 115.3° | 120.0° |
| C16 | C15 | N14 | C13 | 20.0° | 60.0° |
| C16 | C15 | N14 | C22 | 101.5° | 180.0° |
| C16 | C15 | N14 | C11 | 139.7° | 60.0° |
| H161 | C16 | C15 | N14 | 51.0° | 60.0° |
| H161 | C16 | C15 | H151 | 176.3° | 180.0° |
| H161 | C16 | C15 | H152 | 74.2° | 60.0° |
| H162 | C16 | C15 | N14 | 58.4° | 60.0° |
| H162 | C16 | C15 | H151 | 66.8° | 60.0° |
| H162 | C16 | C15 | H152 | 176.3° | 180.0° |
| N14 | C15 | H151 | H152 | 115.4° | 120.0° |
| C15 | N14 | C13 | C22 | 122.4° | 120.0° |
| C15 | N14 | C13 | C11 | 118.8° | 119.9° |
| C15 | N14 | C22 | C11 | 117.1° | 120.0° |
| C15 | N14 | C13 | H131 | 180.0° | 60.0° |
| C15 | N14 | C13 | H132 | 54.7° | 180.0° |
| C15 | N14 | C13 | H133 | 54.7° | 60.0° |
| C15 | N14 | C22 | H221 | 180.0° | 60.0° |
| C15 | N14 | C22 | H222 | 54.7° | 180.0° |
| C15 | N14 | C22 | H223 | 54.7° | 60.0° |
| C15 | N14 | C11 | H111 | 180.0° | 60.0° |
| C15 | N14 | C11 | H112 | 54.7° | 180.0° |
| C15 | N14 | C11 | H113 | 54.7° | 60.0° |
| H151 | C15 | N14 | C13 | 105.2° | 60.0° |
| H151 | C15 | N14 | C22 | 133.3° | 60.0° |
| H151 | C15 | N14 | C11 | 14.5° | 180.0° |
| H152 | C15 | N14 | C13 | 145.3° | 180.0° |
| H152 | C15 | N14 | C22 | 23.8° | 60.0° |
| H152 | C15 | N14 | C11 | 95.0° | 60.0° |
| C13 | N14 | C22 | C11 | 118.1° | 120.0° |
| N14 | C13 | H131 | H132 | 125.3° | 120.0° |
| N14 | C13 | H131 | H133 | 125.3° | 120.0° |
| N14 | C13 | H132 | H133 | 116.4° | 120.0° |
| C13 | N14 | C22 | H221 | 55.1° | 180.0° |
| C13 | N14 | C22 | H222 | 179.6° | 60.0° |
| C13 | N14 | C22 | H223 | 70.1° | 60.0° |
| C13 | N14 | C11 | H111 | 56.8° | 60.0° |
| C13 | N14 | C11 | H112 | 68.4° | 60.0° |
| C13 | N14 | C11 | H113 | 177.9° | 180.0° |
| C22 | N14 | C13 | H131 | 57.6° | 60.0° |
| C22 | N14 | C13 | H132 | 67.7° | 60.0° |
| C22 | N14 | C13 | H133 | 177.1° | 180.0° |
| N14 | C22 | H221 | H222 | 125.2° | 119.9° |
| N14 | C22 | H221 | H223 | 125.2° | 120.0° |
| N14 | C22 | H222 | H223 | 118.0° | 120.0° |
| C22 | N14 | C11 | H111 | 61.2° | 180.0° |
| C22 | N14 | C11 | H112 | 173.6° | 60.0° |
| C22 | N14 | C11 | H113 | 64.2° | 60.0° |
| C11 | N14 | C13 | H131 | 61.2° | 180.0° |
| C11 | N14 | C13 | H132 | 173.5° | 60.0° |
| C11 | N14 | C13 | H133 | 64.1° | 60.0° |
| C11 | N14 | C22 | H221 | 63.0° | 60.0° |
| C11 | N14 | C22 | H222 | 62.3° | 60.0° |
| C11 | N14 | C22 | H223 | 171.8° | 180.0° |
| N14 | C11 | H111 | H112 | 125.2° | 120.0° |
| N14 | C11 | H111 | H113 | 125.3° | 120.0° |
| N14 | C11 | H112 | H113 | 119.1° | 120.0° |
| H131 | C13 | H132 | H133 | 116.4° | 120.0° |
| H221 | C22 | H222 | H223 | 118.1° | 120.1° |
| H111 | C11 | H112 | H113 | 119.2° | 120.0° |
