CBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | sing | 1.42Å | 1.41Å | |
| O1 | HO1I | sing | 0.97Å | 0.95Å | |
| N2 | C3 | sing | 1.35Å | 1.40Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| C3 | O4 | doub | 1.21Å | 1.20Å | |
| C3 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.58Å | |
| C6 | C11 | sing | 1.53Å | 1.59Å | |
| C6 | S12 | sing | 1.81Å | 1.87Å | |
| C7 | C8 | sing | 1.53Å | 1.58Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C8 | O9 | sing | 1.43Å | 1.47Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| O9 | C10 | sing | 1.43Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| S12 | O13 | doub | 1.42Å | 1.47Å | |
| S12 | O14 | doub | 1.42Å | 1.47Å | |
| S12 | C15 | sing | 1.76Å | 1.76Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | O21 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.10Å | |
| O21 | C22 | sing | 1.36Å | 1.42Å | |
| C22 | C23 | doub | 1.39Å | 1.45Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.45Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C23 | H231 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.45Å | Aromatic |
| C24 | H241 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | CL28 | sing | 1.74Å | 1.67Å | |
| C26 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C26 | H261 | sing | 1.08Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | O1 | HO1I | 116.3° | 106.8° |
| O1 | N2 | C3 | 116.3° | 120.0° |
| O1 | N2 | HN21 | 122.0° | 120.0° |
| C3 | N2 | HN21 | 121.7° | 120.0° |
| N2 | C3 | O4 | 114.1° | 120.1° |
| N2 | C3 | C5 | 120.9° | 120.0° |
| O4 | C3 | C5 | 124.4° | 120.0° |
| C3 | C5 | C6 | 122.3° | 109.5° |
| C3 | C5 | HC51 | 107.7° | 109.5° |
| C3 | C5 | HC52 | 107.6° | 109.5° |
| C6 | C5 | HC51 | 107.6° | 109.5° |
| C6 | C5 | HC52 | 107.6° | 109.4° |
| C5 | C6 | C7 | 113.0° | 109.6° |
| C5 | C6 | C11 | 115.9° | 109.6° |
| C5 | C6 | S12 | 101.5° | 109.6° |
| HC51 | C5 | HC52 | 102.1° | 109.5° |
| C7 | C6 | C11 | 104.5° | 108.6° |
| C7 | C6 | S12 | 112.3° | 109.6° |
| C6 | C7 | C8 | 111.1° | 109.0° |
| C6 | C7 | HC71 | 111.6° | 109.6° |
| C6 | C7 | HC72 | 111.6° | 109.5° |
| C11 | C6 | S12 | 109.8° | 109.8° |
| C6 | C11 | C10 | 112.8° | 109.0° |
| C6 | C11 | H111 | 111.0° | 109.6° |
| C6 | C11 | H112 | 111.0° | 109.5° |
| C6 | S12 | O13 | 102.3° | 111.6° |
| C6 | S12 | O14 | 105.1° | 111.6° |
| C6 | S12 | C15 | 120.3° | 103.2° |
| C8 | C7 | HC71 | 111.6° | 109.6° |
| C8 | C7 | HC72 | 111.6° | 109.6° |
| C7 | C8 | O9 | 111.6° | 109.8° |
| C7 | C8 | HC81 | 111.5° | 109.4° |
| C7 | C8 | HC82 | 111.5° | 109.4° |
| HC71 | C7 | HC72 | 98.8° | 109.6° |
| O9 | C8 | HC81 | 111.5° | 109.5° |
| O9 | C8 | HC82 | 111.4° | 109.4° |
| C8 | O9 | C10 | 116.8° | 107.6° |
| HC81 | C8 | HC82 | 98.8° | 109.4° |
| O9 | C10 | C11 | 113.1° | 109.8° |
| O9 | C10 | H101 | 110.9° | 109.4° |
| O9 | C10 | H102 | 110.8° | 109.5° |
| C11 | C10 | H101 | 110.9° | 109.4° |
| C11 | C10 | H102 | 110.9° | 109.4° |
| C10 | C11 | H111 | 111.0° | 109.6° |
| C10 | C11 | H112 | 111.0° | 109.5° |
| H101 | C10 | H102 | 99.5° | 109.3° |
| H111 | C11 | H112 | 99.4° | 109.6° |
| O13 | S12 | O14 | 115.6° | 122.1° |
| O13 | S12 | C15 | 104.8° | 102.8° |
| O14 | S12 | C15 | 109.2° | 102.8° |
| S12 | C15 | C16 | 122.6° | 119.9° |
| S12 | C15 | C20 | 118.4° | 119.9° |
| C16 | C15 | C20 | 119.0° | 120.1° |
| C15 | C16 | C17 | 120.7° | 120.1° |
| C15 | C16 | H161 | 119.7° | 119.9° |
| C15 | C20 | C19 | 121.6° | 120.0° |
| C15 | C20 | H201 | 120.4° | 119.9° |
| C17 | C16 | H161 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H171 | 119.4° | 120.0° |
| C18 | C17 | H171 | 120.6° | 120.0° |
| C17 | C18 | C19 | 120.0° | 119.8° |
| C17 | C18 | O21 | 121.7° | 120.1° |
| C19 | C18 | O21 | 118.3° | 120.1° |
| C18 | C19 | C20 | 118.8° | 120.0° |
| C18 | C19 | H191 | 122.1° | 120.0° |
| C18 | O21 | C22 | 135.2° | 106.8° |
| C20 | C19 | H191 | 119.1° | 120.0° |
| C19 | C20 | H201 | 117.9° | 120.1° |
| O21 | C22 | C23 | 119.1° | 120.1° |
| O21 | C22 | C27 | 120.1° | 120.0° |
| C23 | C22 | C27 | 120.8° | 119.9° |
| C22 | C23 | C24 | 118.6° | 120.0° |
| C22 | C23 | H231 | 121.1° | 120.0° |
| C22 | C27 | C26 | 119.7° | 119.9° |
| C22 | C27 | H271 | 120.9° | 120.0° |
| C24 | C23 | H231 | 120.2° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H241 | 119.6° | 120.0° |
| C25 | C24 | H241 | 120.5° | 120.0° |
| C24 | C25 | C26 | 120.9° | 120.1° |
| C24 | C25 | CL28 | 120.3° | 119.9° |
| C26 | C25 | CL28 | 118.8° | 119.9° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H261 | 120.1° | 120.0° |
| C27 | C26 | H261 | 120.0° | 119.9° |
| C26 | C27 | H271 | 119.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N2 | C3 | HN21 | 180.0° | 179.9° |
| O1 | N2 | C3 | O4 | 66.0° | 0.0° |
| O1 | N2 | C3 | C5 | 122.1° | 179.9° |
| HO1I | O1 | N2 | C3 | 180.0° | 180.0° |
| HO1I | O1 | N2 | HN21 | 0.0° | 0.1° |
| N2 | C3 | O4 | C5 | 171.5° | 180.0° |
| N2 | C3 | C5 | C6 | 160.6° | 173.6° |
| N2 | C3 | C5 | HC51 | 35.3° | 66.3° |
| N2 | C3 | C5 | HC52 | 74.1° | 53.7° |
| HN21 | N2 | C3 | O4 | 114.0° | 179.9° |
| HN21 | N2 | C3 | C5 | 57.8° | 0.0° |
| O4 | C3 | C5 | C6 | 28.4° | 6.4° |
| O4 | C3 | C5 | HC51 | 153.7° | 113.6° |
| O4 | C3 | C5 | HC52 | 96.9° | 126.4° |
| C3 | C5 | C6 | HC51 | 125.3° | 120.1° |
| C3 | C5 | C6 | HC52 | 125.3° | 120.0° |
| C3 | C5 | HC51 | HC52 | 113.2° | 120.0° |
| C3 | C5 | C6 | C7 | 143.2° | 57.7° |
| C3 | C5 | C6 | C11 | 22.6° | 176.8° |
| C3 | C5 | C6 | S12 | 96.4° | 62.6° |
| C6 | C5 | HC51 | HC52 | 113.2° | 119.9° |
| C5 | C6 | C7 | C11 | 126.9° | 119.7° |
| C5 | C6 | C7 | S12 | 114.1° | 120.4° |
| C5 | C6 | C11 | S12 | 114.3° | 120.5° |
| C5 | C6 | C7 | C8 | 67.2° | 66.0° |
| C5 | C6 | C7 | HC71 | 167.6° | 174.1° |
| C5 | C6 | C7 | HC72 | 58.1° | 53.9° |
| C5 | C6 | C11 | C10 | 68.1° | 66.0° |
| C5 | C6 | C11 | H111 | 57.1° | 53.9° |
| C5 | C6 | C11 | H112 | 166.6° | 174.2° |
| C5 | C6 | S12 | O13 | 174.0° | 54.9° |
| C5 | C6 | S12 | O14 | 52.9° | 164.5° |
| C5 | C6 | S12 | C15 | 70.6° | 54.8° |
| HC51 | C5 | C6 | C7 | 91.5° | 62.3° |
| HC51 | C5 | C6 | C11 | 147.9° | 56.8° |
| HC51 | C5 | C6 | S12 | 28.9° | 177.3° |
| HC52 | C5 | C6 | C7 | 17.9° | 177.7° |
| HC52 | C5 | C6 | C11 | 102.7° | 63.2° |
| HC52 | C5 | C6 | S12 | 138.3° | 57.3° |
| C7 | C6 | C11 | S12 | 120.7° | 119.8° |
| C6 | C7 | C8 | HC71 | 125.3° | 119.9° |
| C6 | C7 | C8 | HC72 | 125.3° | 119.9° |
| C6 | C7 | HC71 | HC72 | 117.5° | 120.2° |
| C6 | C7 | C8 | O9 | 57.6° | 61.3° |
| C6 | C7 | C8 | HC81 | 177.1° | 178.6° |
| C6 | C7 | C8 | HC82 | 67.7° | 58.8° |
| C7 | C6 | C11 | C10 | 56.9° | 53.7° |
| C7 | C6 | C11 | H111 | 177.9° | 173.6° |
| C7 | C6 | C11 | H112 | 68.3° | 66.1° |
| C7 | C6 | S12 | O13 | 53.0° | 65.4° |
| C7 | C6 | S12 | O14 | 68.0° | 75.1° |
| C7 | C6 | S12 | C15 | 168.5° | 175.2° |
| C11 | C6 | C7 | C8 | 59.7° | 53.7° |
| C11 | C6 | C7 | HC71 | 65.5° | 66.2° |
| C11 | C6 | C7 | HC72 | 175.1° | 173.6° |
| C6 | C11 | C10 | O9 | 51.3° | 61.3° |
| C6 | C11 | C10 | H111 | 125.2° | 119.9° |
| C6 | C11 | C10 | H112 | 125.2° | 119.8° |
| C6 | C11 | C10 | H101 | 176.6° | 178.6° |
| C6 | C11 | C10 | H102 | 73.9° | 58.9° |
| C6 | C11 | H111 | H112 | 116.9° | 120.2° |
| C11 | C6 | S12 | O13 | 62.8° | 175.4° |
| C11 | C6 | S12 | O14 | 176.1° | 44.1° |
| C11 | C6 | S12 | C15 | 52.6° | 65.6° |
| S12 | C6 | C7 | C8 | 178.7° | 173.6° |
| S12 | C6 | C7 | HC71 | 53.5° | 53.8° |
| S12 | C6 | C7 | HC72 | 56.0° | 66.5° |
| S12 | C6 | C11 | C10 | 177.6° | 173.5° |
| S12 | C6 | C11 | H111 | 57.2° | 66.6° |
| S12 | C6 | C11 | H112 | 52.3° | 53.7° |
| C6 | S12 | O13 | O14 | 113.5° | 135.8° |
| C6 | S12 | O13 | C15 | 126.3° | 110.0° |
| C6 | S12 | O14 | C15 | 130.3° | 109.9° |
| C6 | S12 | C15 | C16 | 87.2° | 90.0° |
| C6 | S12 | C15 | C20 | 92.4° | 90.2° |
| C8 | C7 | HC71 | HC72 | 117.5° | 120.2° |
| C7 | C8 | O9 | HC81 | 125.3° | 120.1° |
| C7 | C8 | O9 | HC82 | 125.3° | 120.1° |
| C7 | C8 | HC81 | HC82 | 117.3° | 119.8° |
| C7 | C8 | O9 | C10 | 49.9° | 67.6° |
| HC71 | C7 | C8 | O9 | 67.7° | 58.6° |
| HC71 | C7 | C8 | HC81 | 57.6° | 61.5° |
| HC71 | C7 | C8 | HC82 | 167.0° | 178.7° |
| HC72 | C7 | C8 | O9 | 177.2° | 178.8° |
| HC72 | C7 | C8 | HC81 | 51.9° | 58.7° |
| HC72 | C7 | C8 | HC82 | 57.5° | 61.1° |
| O9 | C8 | HC81 | HC82 | 117.3° | 119.9° |
| C8 | O9 | C10 | C11 | 46.9° | 67.6° |
| C8 | O9 | C10 | H101 | 172.2° | 172.3° |
| C8 | O9 | C10 | H102 | 78.3° | 52.5° |
| HC81 | C8 | O9 | C10 | 175.2° | 172.3° |
| HC82 | C8 | O9 | C10 | 75.4° | 52.5° |
| O9 | C10 | C11 | H101 | 125.3° | 120.1° |
| O9 | C10 | C11 | H102 | 125.2° | 120.2° |
| O9 | C10 | H101 | H102 | 116.7° | 119.8° |
| O9 | C10 | C11 | H111 | 176.5° | 178.8° |
| O9 | C10 | C11 | H112 | 73.9° | 58.6° |
| C11 | C10 | H101 | H102 | 116.8° | 119.8° |
| C10 | C11 | H111 | H112 | 116.9° | 120.2° |
| H101 | C10 | C11 | H111 | 58.2° | 58.7° |
| H101 | C10 | C11 | H112 | 51.3° | 61.5° |
| H102 | C10 | C11 | H111 | 51.3° | 61.0° |
| H102 | C10 | C11 | H112 | 160.9° | 178.8° |
| O13 | S12 | O14 | C15 | 117.8° | 114.3° |
| O13 | S12 | C15 | C16 | 158.7° | 26.2° |
| O13 | S12 | C15 | C20 | 21.8° | 153.6° |
| O14 | S12 | C15 | C16 | 34.3° | 153.8° |
| O14 | S12 | C15 | C20 | 146.2° | 25.9° |
| S12 | C15 | C16 | C20 | 179.5° | 179.8° |
| S12 | C15 | C16 | C17 | 179.6° | 180.0° |
| S12 | C15 | C16 | H161 | 0.4° | 0.0° |
| S12 | C15 | C20 | C19 | 179.4° | 179.8° |
| S12 | C15 | C20 | H201 | 0.6° | 0.3° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.4° |
| C16 | C15 | C20 | H201 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.2° |
| C20 | C15 | C16 | H161 | 179.9° | 179.8° |
| C15 | C20 | C19 | C18 | 0.1° | 0.4° |
| C15 | C20 | C19 | H201 | 180.0° | 179.5° |
| C15 | C20 | C19 | H191 | 179.9° | 179.8° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | O21 | 179.2° | 180.0° |
| H161 | C16 | C17 | C18 | 179.7° | 180.0° |
| H161 | C16 | C17 | H171 | 0.3° | 0.0° |
| C17 | C18 | C19 | O21 | 179.6° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C17 | C18 | C19 | H191 | 179.8° | 180.0° |
| C17 | C18 | O21 | C22 | 170.6° | 94.8° |
| H171 | C17 | C18 | C19 | 179.6° | 180.0° |
| H171 | C17 | C18 | O21 | 0.8° | 0.1° |
| C18 | C19 | C20 | H191 | 180.0° | 179.8° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C19 | C18 | O21 | C22 | 9.0° | 85.3° |
| O21 | C18 | C19 | C20 | 179.4° | 179.8° |
| O21 | C18 | C19 | H191 | 0.6° | 0.0° |
| C18 | O21 | C22 | C23 | 117.6° | 5.7° |
| C18 | O21 | C22 | C27 | 62.6° | 174.5° |
| H191 | C19 | C20 | H201 | 0.1° | 0.2° |
| O21 | C22 | C23 | C27 | 179.8° | 179.7° |
| O21 | C22 | C23 | C24 | 179.8° | 180.0° |
| O21 | C22 | C23 | H231 | 0.2° | 0.1° |
| O21 | C22 | C27 | C26 | 179.9° | 179.7° |
| O21 | C22 | C27 | H271 | 0.1° | 0.4° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | H241 | 179.9° | 179.9° |
| C23 | C22 | C27 | C26 | 0.0° | 0.6° |
| C23 | C22 | C27 | H271 | 179.9° | 179.9° |
| C27 | C22 | C23 | C24 | 0.0° | 0.2° |
| C27 | C22 | C23 | H231 | 180.0° | 179.6° |
| C22 | C27 | C26 | C25 | 0.1° | 0.6° |
| C22 | C27 | C26 | H271 | 180.0° | 179.3° |
| C22 | C27 | C26 | H261 | 179.9° | 179.7° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | CL28 | 180.0° | 180.0° |
| H231 | C23 | C24 | C25 | 179.9° | 180.0° |
| H231 | C23 | C24 | H241 | 0.1° | 0.0° |
| C24 | C25 | C26 | CL28 | 179.9° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.3° |
| C24 | C25 | C26 | H261 | 180.0° | 180.0° |
| H241 | C24 | C25 | C26 | 180.0° | 179.9° |
| H241 | C24 | C25 | CL28 | 0.0° | 0.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.7° |
| C25 | C26 | C27 | H271 | 179.9° | 179.9° |
| CL28 | C25 | C26 | C27 | 179.9° | 179.6° |
| CL28 | C25 | C26 | H261 | 0.1° | 0.1° |
| H261 | C26 | C27 | H271 | 0.1° | 0.4° |
