CB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | OB1 | sing | 1.42Å | 1.47Å | |
| B | OB2 | sing | 1.42Å | 1.46Å | |
| B | C7 | sing | 1.57Å | 1.54Å | |
| OB1 | HB1O | sing | 0.97Å | 0.95Å | |
| OB2 | HB2O | sing | 0.97Å | 0.95Å | |
| C7 | N10 | sing | 1.46Å | 1.46Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| N10 | C11 | sing | 1.35Å | 1.33Å | |
| N10 | H10N | sing | 0.97Å | 1.02Å | |
| C11 | O12 | doub | 1.22Å | 1.24Å | |
| C11 | C13 | sing | 1.48Å | 1.44Å | |
| C13 | N16 | doub | 1.30Å | 1.34Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| N16 | O17 | sing | 1.42Å | 1.47Å | |
| O17 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | C21 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | doub | 1.37Å | 1.44Å | Aromatic |
| C14 | N19 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | S16 | sing | 1.79Å | 1.67Å | Aromatic |
| C15 | H15C | sing | 1.08Å | 1.10Å | |
| S16 | C17 | sing | 1.79Å | 1.67Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.40Å | |
| C17 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | H181 | sing | 0.97Å | 1.02Å | |
| N18 | H182 | sing | 0.97Å | 1.02Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C21 | O2A | doub | 1.21Å | 1.28Å | |
| C21 | O2B | sing | 1.34Å | 1.28Å | |
| O2B | H2BO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB1 | B | OB2 | 109.4° | 120.0° |
| OB1 | B | C7 | 109.8° | 120.0° |
| B | OB1 | HB1O | 109.4° | 106.8° |
| OB2 | B | C7 | 109.9° | 120.0° |
| B | OB2 | HB2O | 109.5° | 106.8° |
| B | C7 | N10 | 108.0° | 109.4° |
| B | C7 | HC71 | 112.8° | 109.5° |
| B | C7 | HC72 | 112.7° | 109.5° |
| N10 | C7 | HC71 | 112.8° | 109.5° |
| N10 | C7 | HC72 | 112.8° | 109.5° |
| C7 | N10 | C11 | 122.2° | 120.0° |
| C7 | N10 | H10N | 123.7° | 120.0° |
| HC71 | C7 | HC72 | 97.7° | 109.5° |
| C11 | N10 | H10N | 114.1° | 120.0° |
| N10 | C11 | O12 | 120.8° | 120.0° |
| N10 | C11 | C13 | 119.3° | 120.0° |
| O12 | C11 | C13 | 119.9° | 120.0° |
| C11 | C13 | N16 | 124.8° | 120.0° |
| C11 | C13 | C14 | 123.8° | 120.0° |
| N16 | C13 | C14 | 111.4° | 119.9° |
| C13 | N16 | O17 | 113.7° | 120.0° |
| C13 | C14 | C15 | 124.7° | 120.4° |
| C13 | C14 | N19 | 129.2° | 120.4° |
| N16 | O17 | C18 | 110.1° | 106.8° |
| O17 | C18 | C19 | 108.2° | 109.5° |
| O17 | C18 | C20 | 110.3° | 109.4° |
| O17 | C18 | C21 | 110.3° | 109.5° |
| C19 | C18 | C20 | 107.4° | 109.5° |
| C19 | C18 | C21 | 109.5° | 109.5° |
| C18 | C19 | H191 | 108.2° | 109.4° |
| C18 | C19 | H192 | 112.7° | 109.5° |
| C18 | C19 | H193 | 112.7° | 109.5° |
| C20 | C18 | C21 | 111.0° | 109.5° |
| C18 | C20 | H201 | 110.3° | 109.5° |
| C18 | C20 | H202 | 111.9° | 109.5° |
| C18 | C20 | H203 | 111.8° | 109.4° |
| C18 | C21 | O2A | 118.3° | 120.0° |
| C18 | C21 | O2B | 118.6° | 120.0° |
| C15 | C14 | N19 | 106.1° | 119.2° |
| C14 | C15 | S16 | 113.5° | 100.7° |
| C14 | C15 | H15C | 116.6° | 129.7° |
| C14 | N19 | C17 | 117.5° | 121.1° |
| S16 | C15 | H15C | 129.9° | 129.6° |
| C15 | S16 | C17 | 91.2° | 97.3° |
| S16 | C17 | N18 | 124.4° | 129.2° |
| S16 | C17 | N19 | 111.7° | 101.6° |
| N18 | C17 | N19 | 123.9° | 129.1° |
| C17 | N18 | H181 | 124.3° | 120.0° |
| C17 | N18 | H182 | 106.9° | 120.1° |
| H181 | N18 | H182 | 106.9° | 120.0° |
| H191 | C19 | H192 | 112.6° | 109.5° |
| H191 | C19 | H193 | 112.8° | 109.5° |
| H192 | C19 | H193 | 97.7° | 109.5° |
| H201 | C20 | H202 | 111.9° | 109.5° |
| H201 | C20 | H203 | 111.9° | 109.4° |
| H202 | C20 | H203 | 98.5° | 109.5° |
| O2A | C21 | O2B | 123.1° | 120.0° |
| C21 | O2B | H2BO | 118.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB1 | B | OB2 | C7 | 120.7° | 180.0° |
| OB1 | B | OB2 | HB2O | 179.9° | 0.0° |
| OB1 | B | C7 | N10 | 26.8° | 0.0° |
| OB1 | B | C7 | HC71 | 152.0° | 120.0° |
| OB1 | B | C7 | HC72 | 98.5° | 120.0° |
| OB2 | B | OB1 | HB1O | 180.0° | 180.0° |
| OB2 | B | C7 | N10 | 93.7° | 180.0° |
| OB2 | B | C7 | HC71 | 31.6° | 60.0° |
| OB2 | B | C7 | HC72 | 141.0° | 60.0° |
| C7 | B | OB1 | HB1O | 59.3° | 0.0° |
| C7 | B | OB2 | HB2O | 59.4° | 180.0° |
| B | C7 | N10 | HC71 | 125.3° | 120.0° |
| B | C7 | N10 | HC72 | 125.2° | 120.0° |
| B | C7 | HC71 | HC72 | 118.6° | 120.0° |
| B | C7 | N10 | C11 | 164.6° | 95.0° |
| B | C7 | N10 | H10N | 15.4° | 85.0° |
| N10 | C7 | HC71 | HC72 | 118.8° | 120.0° |
| C7 | N10 | C11 | H10N | 180.0° | 179.9° |
| C7 | N10 | C11 | O12 | 0.2° | 5.5° |
| C7 | N10 | C11 | C13 | 179.5° | 174.5° |
| HC71 | C7 | N10 | C11 | 70.1° | 145.0° |
| HC71 | C7 | N10 | H10N | 109.9° | 34.9° |
| HC72 | C7 | N10 | C11 | 39.4° | 25.0° |
| HC72 | C7 | N10 | H10N | 140.6° | 154.9° |
| N10 | C11 | O12 | C13 | 179.7° | 180.0° |
| N10 | C11 | C13 | N16 | 58.9° | 173.2° |
| N10 | C11 | C13 | C14 | 120.1° | 6.8° |
| H10N | N10 | C11 | O12 | 179.8° | 174.5° |
| H10N | N10 | C11 | C13 | 0.5° | 5.5° |
| O12 | C11 | C13 | N16 | 121.4° | 6.8° |
| O12 | C11 | C13 | C14 | 59.6° | 173.2° |
| C11 | C13 | N16 | C14 | 179.1° | 180.0° |
| C11 | C13 | N16 | O17 | 28.9° | 6.2° |
| C11 | C13 | C14 | C15 | 9.3° | 170.4° |
| C11 | C13 | C14 | N19 | 171.6° | 9.3° |
| C13 | N16 | O17 | C18 | 175.1° | 180.0° |
| N16 | C13 | C14 | C15 | 169.8° | 9.6° |
| N16 | C13 | C14 | N19 | 9.3° | 170.7° |
| C14 | C13 | N16 | O17 | 152.0° | 173.8° |
| C13 | C14 | C15 | N19 | 179.3° | 179.7° |
| C13 | C14 | C15 | S16 | 179.0° | 180.0° |
| C13 | C14 | C15 | H15C | 1.0° | 0.0° |
| C13 | C14 | N19 | C17 | 179.0° | 179.8° |
| N16 | O17 | C18 | C19 | 176.2° | 60.0° |
| N16 | O17 | C18 | C20 | 59.0° | 60.0° |
| N16 | O17 | C18 | C21 | 64.0° | 180.0° |
| O17 | C18 | C19 | C20 | 119.1° | 120.0° |
| O17 | C18 | C19 | C21 | 120.3° | 120.0° |
| O17 | C18 | C20 | C21 | 122.6° | 120.0° |
| O17 | C18 | C19 | H191 | 180.0° | 180.0° |
| O17 | C18 | C19 | H192 | 54.8° | 60.0° |
| O17 | C18 | C19 | H193 | 54.7° | 60.0° |
| O17 | C18 | C20 | H201 | 180.0° | 60.1° |
| O17 | C18 | C20 | H202 | 54.7° | 60.0° |
| O17 | C18 | C20 | H203 | 54.7° | 180.0° |
| O17 | C18 | C21 | O2A | 33.5° | 0.1° |
| O17 | C18 | C21 | O2B | 146.5° | 180.0° |
| C19 | C18 | C20 | C21 | 119.7° | 120.0° |
| C18 | C19 | H191 | H192 | 125.2° | 120.0° |
| C18 | C19 | H191 | H193 | 125.3° | 120.0° |
| C18 | C19 | H192 | H193 | 118.6° | 120.0° |
| C19 | C18 | C20 | H201 | 62.3° | 60.0° |
| C19 | C18 | C20 | H202 | 63.0° | 180.0° |
| C19 | C18 | C20 | H203 | 172.5° | 60.0° |
| C19 | C18 | C21 | O2A | 85.4° | 119.9° |
| C19 | C18 | C21 | O2B | 94.6° | 60.0° |
| C20 | C18 | C19 | H191 | 60.9° | 60.0° |
| C20 | C18 | C19 | H192 | 173.8° | 180.0° |
| C20 | C18 | C19 | H193 | 64.4° | 60.0° |
| C18 | C20 | H201 | H202 | 125.3° | 120.0° |
| C18 | C20 | H201 | H203 | 125.2° | 120.0° |
| C18 | C20 | H202 | H203 | 117.7° | 120.0° |
| C20 | C18 | C21 | O2A | 156.1° | 120.0° |
| C20 | C18 | C21 | O2B | 23.9° | 60.0° |
| C21 | C18 | C19 | H191 | 59.7° | 60.0° |
| C21 | C18 | C19 | H192 | 65.5° | 60.0° |
| C21 | C18 | C19 | H193 | 175.0° | 180.0° |
| C21 | C18 | C20 | H201 | 57.4° | 180.0° |
| C21 | C18 | C20 | H202 | 177.3° | 60.0° |
| C21 | C18 | C20 | H203 | 67.8° | 60.0° |
| C18 | C21 | O2A | O2B | 180.0° | 180.0° |
| C18 | C21 | O2B | H2BO | 180.0° | 180.0° |
| C14 | C15 | S16 | H15C | 180.0° | 180.0° |
| C14 | C15 | S16 | C17 | 0.2° | 0.0° |
| C15 | C14 | N19 | C17 | 0.2° | 0.5° |
| N19 | C14 | C15 | S16 | 0.3° | 0.2° |
| N19 | C14 | C15 | H15C | 179.7° | 179.8° |
| C14 | N19 | C17 | S16 | 0.1° | 0.4° |
| C14 | N19 | C17 | N18 | 179.9° | 179.8° |
| C15 | S16 | C17 | N18 | 179.9° | 180.0° |
| C15 | S16 | C17 | N19 | 0.1° | 0.2° |
| H15C | C15 | S16 | C17 | 179.8° | 180.0° |
| S16 | C17 | N18 | N19 | 180.0° | 179.7° |
| S16 | C17 | N18 | H181 | 179.9° | 0.0° |
| S16 | C17 | N18 | H182 | 54.7° | 179.9° |
| C17 | N18 | H181 | H182 | 125.2° | 179.9° |
| N19 | C17 | N18 | H181 | 0.1° | 179.7° |
| N19 | C17 | N18 | H182 | 125.3° | 0.2° |
| H191 | C19 | H192 | H193 | 118.7° | 120.0° |
| H201 | C20 | H202 | H203 | 117.9° | 120.0° |
| O2A | C21 | O2B | H2BO | 0.1° | 0.0° |
