VB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.46Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C05 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.56Å | |
| C02 | N03 | sing | 1.47Å | 1.52Å | |
| C02 | C12 | sing | 1.53Å | 1.59Å | |
| N03 | C04 | sing | 1.47Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.59Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | C18 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| N03 | H1 | sing | 1.01Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C06 | 116.7° | 119.9° |
| C08 | C09 | C10 | 120.0° | 120.1° |
| C09 | C08 | H081 | 121.7° | 120.1° |
| C08 | C09 | H091 | 120.0° | 119.9° |
| C08 | C06 | O07 | 117.6° | 120.0° |
| C08 | C06 | C05 | 127.8° | 119.9° |
| C06 | C08 | H081 | 121.6° | 120.0° |
| C09 | C10 | C11 | 118.9° | 120.1° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | H101 | 120.5° | 120.0° |
| O07 | C06 | C05 | 114.6° | 120.0° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C05 | C11 | 115.0° | 119.9° |
| C06 | C05 | C04 | 126.3° | 120.1° |
| C10 | C11 | C05 | 121.6° | 120.0° |
| C11 | C10 | H101 | 120.6° | 119.9° |
| C10 | C11 | H111 | 119.2° | 120.0° |
| C01 | C02 | N03 | 107.7° | 109.5° |
| C01 | C02 | C12 | 110.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.4° | 109.5° |
| C11 | C05 | C04 | 118.7° | 120.0° |
| C05 | C11 | H111 | 119.2° | 120.0° |
| C05 | C04 | N03 | 113.9° | 109.5° |
| C05 | C04 | H042 | 108.4° | 109.4° |
| C05 | C04 | H041 | 108.4° | 109.5° |
| N03 | C02 | C12 | 110.9° | 109.5° |
| C02 | N03 | C04 | 112.8° | 111.0° |
| N03 | C02 | H021 | 109.6° | 109.5° |
| C02 | N03 | H1 | 108.6° | 111.0° |
| C02 | C12 | C13 | 116.0° | 109.5° |
| C12 | C02 | H021 | 108.8° | 109.4° |
| C02 | C12 | H121 | 107.8° | 109.5° |
| C02 | C12 | H122 | 107.8° | 109.4° |
| N03 | C04 | H042 | 108.4° | 109.5° |
| N03 | C04 | H041 | 108.4° | 109.5° |
| C04 | N03 | H1 | 108.6° | 111.0° |
| C12 | C13 | C14 | 110.6° | 109.5° |
| C12 | C13 | C18 | 110.0° | 109.5° |
| C13 | C12 | H121 | 107.8° | 109.5° |
| C13 | C12 | H122 | 107.9° | 109.5° |
| C12 | C13 | H131 | 108.1° | 109.5° |
| C13 | C14 | C15 | 115.8° | 109.5° |
| C14 | C13 | C18 | 111.4° | 109.5° |
| C14 | C13 | H131 | 108.3° | 109.5° |
| C13 | C14 | H141 | 107.9° | 109.4° |
| C13 | C14 | H142 | 107.9° | 109.5° |
| C14 | C15 | C16 | 113.7° | 109.5° |
| C15 | C14 | H141 | 107.9° | 109.5° |
| C15 | C14 | H142 | 107.9° | 109.4° |
| C14 | C15 | H151 | 108.4° | 109.5° |
| C14 | C15 | H152 | 108.4° | 109.5° |
| C13 | C18 | C17 | 114.7° | 109.5° |
| C18 | C13 | H131 | 108.3° | 109.4° |
| C13 | C18 | H182 | 108.1° | 109.5° |
| C13 | C18 | H181 | 108.2° | 109.5° |
| C15 | C16 | C17 | 111.2° | 109.4° |
| C16 | C15 | H151 | 108.4° | 109.5° |
| C16 | C15 | H152 | 108.4° | 109.5° |
| C15 | C16 | H161 | 109.0° | 109.5° |
| C15 | C16 | H162 | 109.1° | 109.4° |
| C18 | C17 | C16 | 112.1° | 109.5° |
| C18 | C17 | H171 | 108.8° | 109.4° |
| C18 | C17 | H172 | 108.8° | 109.5° |
| C17 | C18 | H182 | 108.2° | 109.5° |
| C17 | C18 | H181 | 108.1° | 109.5° |
| C17 | C16 | H161 | 109.0° | 109.5° |
| C17 | C16 | H162 | 109.0° | 109.5° |
| C16 | C17 | H171 | 108.8° | 109.5° |
| C16 | C17 | H172 | 108.8° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C06 | H081 | 180.0° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C06 | O07 | 179.9° | 180.0° |
| C09 | C08 | C06 | C05 | 0.1° | 0.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C06 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C06 | O07 | C05 | 180.0° | 180.0° |
| C08 | C06 | C05 | C11 | 0.2° | 0.0° |
| C08 | C06 | C05 | C04 | 179.8° | 179.7° |
| C06 | C08 | C09 | H091 | 179.9° | 180.0° |
| C08 | C06 | O07 | H071 | 180.0° | 90.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C05 | 0.2° | 0.1° |
| C10 | C09 | C08 | H081 | 179.9° | 179.9° |
| C09 | C10 | C11 | H111 | 179.8° | 179.8° |
| O07 | C06 | C05 | C11 | 179.8° | 180.0° |
| O07 | C06 | C05 | C04 | 0.2° | 0.3° |
| O07 | C06 | C08 | H081 | 0.2° | 0.0° |
| C06 | C05 | C11 | C10 | 0.3° | 0.0° |
| C06 | C05 | C11 | C04 | 179.6° | 179.7° |
| C06 | C05 | C04 | N03 | 43.6° | 80.2° |
| C06 | C05 | C04 | H042 | 77.0° | 159.7° |
| C06 | C05 | C04 | H041 | 164.3° | 39.7° |
| C05 | C06 | C08 | H081 | 179.9° | 180.0° |
| C06 | C05 | C11 | H111 | 179.8° | 179.8° |
| C05 | C06 | O07 | H071 | 0.0° | 90.0° |
| C10 | C11 | C05 | H111 | 180.0° | 179.8° |
| C10 | C11 | C05 | C04 | 179.9° | 179.8° |
| C11 | C10 | C09 | H091 | 179.9° | 179.9° |
| C01 | C02 | N03 | C12 | 121.0° | 120.0° |
| C01 | C02 | N03 | H021 | 118.9° | 120.0° |
| C01 | C02 | C12 | H021 | 120.0° | 120.0° |
| C01 | C02 | N03 | C04 | 135.6° | 85.0° |
| C01 | C02 | C12 | C13 | 152.2° | 175.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C12 | H121 | 31.2° | 55.0° |
| C01 | C02 | C12 | H122 | 86.8° | 65.0° |
| C01 | C02 | N03 | H1 | 103.9° | 151.1° |
| C11 | C05 | C04 | N03 | 136.8° | 100.0° |
| C11 | C05 | C04 | H042 | 102.6° | 20.0° |
| C11 | C05 | C04 | H041 | 16.1° | 140.0° |
| C05 | C11 | C10 | H101 | 179.7° | 180.0° |
| C05 | C04 | N03 | C02 | 66.7° | 180.0° |
| C05 | C04 | N03 | H042 | 120.7° | 120.0° |
| C05 | C04 | N03 | H041 | 120.7° | 120.0° |
| C05 | C04 | H042 | H041 | 118.0° | 120.0° |
| C04 | C05 | C11 | H111 | 0.1° | 0.0° |
| C05 | C04 | N03 | H1 | 172.8° | 56.1° |
| N03 | C02 | C12 | H021 | 120.6° | 120.0° |
| C02 | N03 | C04 | H1 | 120.5° | 123.9° |
| N03 | C02 | C12 | C13 | 88.4° | 65.0° |
| N03 | C02 | C01 | H012 | 180.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 60.1° |
| N03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C02 | N03 | C04 | H042 | 172.6° | 60.0° |
| C02 | N03 | C04 | H041 | 53.9° | 60.0° |
| N03 | C02 | C12 | H121 | 150.6° | 175.0° |
| N03 | C02 | C12 | H122 | 32.5° | 55.0° |
| C12 | C02 | N03 | C04 | 103.4° | 155.0° |
| C02 | C12 | C13 | H121 | 121.0° | 120.0° |
| C02 | C12 | C13 | H122 | 120.9° | 120.0° |
| C02 | C12 | C13 | C14 | 60.1° | 65.0° |
| C02 | C12 | C13 | C18 | 176.4° | 175.0° |
| C12 | C02 | C01 | H012 | 58.7° | 180.0° |
| C12 | C02 | C01 | H013 | 178.7° | 60.0° |
| C12 | C02 | C01 | H011 | 61.3° | 60.0° |
| C02 | C12 | H121 | H122 | 117.0° | 120.0° |
| C02 | C12 | C13 | H131 | 58.3° | 55.0° |
| C12 | C02 | N03 | H1 | 17.1° | 31.1° |
| C04 | N03 | C02 | H021 | 16.7° | 35.0° |
| N03 | C04 | H042 | H041 | 118.0° | 120.1° |
| C12 | C13 | C14 | C18 | 122.7° | 120.0° |
| C12 | C13 | C14 | H131 | 118.3° | 120.0° |
| C12 | C13 | C14 | C15 | 172.9° | 180.0° |
| C12 | C13 | C18 | H131 | 117.9° | 120.0° |
| C12 | C13 | C18 | C17 | 142.3° | 180.0° |
| C13 | C12 | C02 | H021 | 32.2° | 54.9° |
| C13 | C12 | H121 | H122 | 117.1° | 120.0° |
| C12 | C13 | C14 | H141 | 66.2° | 60.0° |
| C12 | C13 | C14 | H142 | 52.0° | 60.0° |
| C12 | C13 | C18 | H182 | 21.6° | 60.0° |
| C12 | C13 | C18 | H181 | 96.9° | 60.0° |
| C13 | C14 | C15 | H141 | 120.9° | 120.0° |
| C13 | C14 | C15 | H142 | 120.9° | 119.9° |
| C14 | C13 | C18 | H131 | 119.0° | 120.0° |
| C13 | C14 | C15 | C16 | 23.4° | 60.0° |
| C14 | C13 | C18 | C17 | 19.3° | 60.0° |
| C14 | C13 | C12 | H121 | 60.9° | 55.0° |
| C14 | C13 | C12 | H122 | 179.0° | 175.0° |
| C13 | C14 | H141 | H142 | 117.1° | 120.0° |
| C13 | C14 | C15 | H151 | 97.3° | 60.0° |
| C13 | C14 | C15 | H152 | 144.0° | 180.0° |
| C14 | C13 | C18 | H182 | 101.5° | 60.1° |
| C14 | C13 | C18 | H181 | 140.0° | 180.0° |
| C15 | C14 | C13 | C18 | 50.2° | 60.0° |
| C14 | C15 | C16 | H151 | 120.6° | 120.1° |
| C14 | C15 | C16 | H152 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 32.6° | 60.0° |
| C15 | C14 | C13 | H131 | 68.8° | 60.0° |
| C15 | C14 | H141 | H142 | 117.1° | 120.0° |
| C14 | C15 | H151 | H152 | 118.1° | 120.0° |
| C14 | C15 | C16 | H161 | 87.7° | 180.0° |
| C14 | C15 | C16 | H162 | 152.8° | 60.0° |
| C13 | C18 | C17 | H182 | 120.8° | 120.0° |
| C13 | C18 | C17 | H181 | 120.8° | 120.0° |
| C13 | C18 | C17 | C16 | 35.4° | 60.0° |
| C18 | C13 | C12 | H121 | 62.6° | 65.0° |
| C18 | C13 | C12 | H122 | 55.5° | 55.0° |
| C18 | C13 | C14 | H141 | 171.1° | 180.0° |
| C18 | C13 | C14 | H142 | 70.7° | 60.0° |
| C13 | C18 | C17 | H171 | 85.0° | 60.0° |
| C13 | C18 | C17 | H172 | 155.8° | 180.0° |
| C13 | C18 | H182 | H181 | 117.6° | 120.0° |
| C15 | C16 | C17 | C18 | 63.8° | 60.0° |
| C15 | C16 | C17 | H161 | 120.3° | 120.0° |
| C15 | C16 | C17 | H162 | 120.3° | 119.9° |
| C16 | C15 | C14 | H141 | 144.3° | 180.0° |
| C16 | C15 | C14 | H142 | 97.6° | 59.9° |
| C16 | C15 | H151 | H152 | 118.1° | 120.0° |
| C15 | C16 | H161 | H162 | 119.2° | 120.0° |
| C15 | C16 | C17 | H171 | 56.6° | 60.0° |
| C15 | C16 | C17 | H172 | 175.8° | 180.0° |
| C18 | C17 | C16 | H171 | 120.4° | 120.0° |
| C18 | C17 | C16 | H172 | 120.4° | 120.0° |
| C17 | C18 | C13 | H131 | 99.7° | 60.0° |
| C18 | C17 | C16 | H161 | 56.4° | 180.0° |
| C18 | C17 | C16 | H162 | 175.9° | 60.0° |
| C18 | C17 | H171 | H172 | 118.8° | 120.0° |
| C17 | C18 | H182 | H181 | 117.6° | 120.0° |
| C17 | C16 | C15 | H151 | 153.2° | 60.1° |
| C17 | C16 | C15 | H152 | 88.1° | 180.0° |
| C17 | C16 | H161 | H162 | 119.2° | 120.0° |
| C16 | C17 | H171 | H172 | 118.8° | 120.0° |
| C16 | C17 | C18 | H182 | 156.2° | 60.0° |
| C16 | C17 | C18 | H181 | 85.3° | 180.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 61.0° | 60.0° |
| H013 | C01 | C02 | H021 | 59.1° | 180.0° |
| H011 | C01 | C02 | H021 | 179.1° | 60.0° |
| H021 | C02 | C12 | H121 | 88.8° | 65.1° |
| H021 | C02 | C12 | H122 | 153.1° | 175.0° |
| H021 | C02 | N03 | H1 | 137.2° | 88.9° |
| H042 | C04 | N03 | H1 | 52.1° | 63.9° |
| H041 | C04 | N03 | H1 | 66.6° | 176.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.1° |
| H091 | C09 | C10 | H101 | 0.2° | 0.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.2° |
| H121 | C12 | C13 | H131 | 179.3° | 175.0° |
| H122 | C12 | C13 | H131 | 62.6° | 65.0° |
| H131 | C13 | C14 | H141 | 52.1° | 60.0° |
| H131 | C13 | C14 | H142 | 170.2° | 179.9° |
| H131 | C13 | C18 | H182 | 139.5° | 180.0° |
| H131 | C13 | C18 | H181 | 21.0° | 60.0° |
| H141 | C14 | C15 | H151 | 23.6° | 59.9° |
| H141 | C14 | C15 | H152 | 95.1° | 60.0° |
| H142 | C14 | C15 | H151 | 141.8° | 180.0° |
| H142 | C14 | C15 | H152 | 23.1° | 60.1° |
| H151 | C15 | C16 | H161 | 33.0° | 59.9° |
| H151 | C15 | C16 | H162 | 86.5° | 180.0° |
| H152 | C15 | C16 | H161 | 151.7° | 60.0° |
| H152 | C15 | C16 | H162 | 32.2° | 60.0° |
| H161 | C16 | C17 | H171 | 176.8° | 60.0° |
| H161 | C16 | C17 | H172 | 63.9° | 60.0° |
| H162 | C16 | C17 | H171 | 63.7° | 179.9° |
| H162 | C16 | C17 | H172 | 55.5° | 60.0° |
| H171 | C17 | C18 | H182 | 35.8° | 180.0° |
| H171 | C17 | C18 | H181 | 154.3° | 60.0° |
| H172 | C17 | C18 | H182 | 83.4° | 60.0° |
| H172 | C17 | C18 | H181 | 35.0° | 59.9° |
