VBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | N23 | sing | 1.47Å | 1.45Å | |
| C25 | N23 | sing | 1.47Å | 1.45Å | |
| N23 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | O19 | sing | 1.45Å | 1.40Å | |
| O19 | C18 | sing | 1.35Å | 1.40Å | |
| C26 | C10 | sing | 1.51Å | 1.53Å | |
| C26 | C14 | sing | 1.51Å | 1.53Å | |
| O20 | C18 | doub | 1.22Å | 1.18Å | |
| C18 | C11 | sing | 1.47Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.37Å | Aromatic |
| C11 | N07 | sing | 1.37Å | 1.34Å | Aromatic |
| N28 | C02 | sing | 1.38Å | 1.44Å | |
| N03 | C02 | doub | 1.32Å | 1.47Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.52Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.52Å | Aromatic |
| C09 | C04 | sing | 1.48Å | 1.52Å | |
| C09 | N08 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.33Å | 1.46Å | Aromatic |
| N07 | C27 | sing | 1.46Å | 1.45Å | |
| N07 | N08 | sing | 1.28Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.49Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| N01 | C06 | doub | 1.32Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.49Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.52Å | Aromatic |
| C06 | CL29 | sing | 1.74Å | 1.77Å | |
| C16 | C17 | doub | 1.38Å | 1.52Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.52Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N23 | C25 | 109.0° | 111.0° |
| C24 | N23 | C22 | 110.5° | 111.0° |
| N23 | C24 | H243 | 109.5° | 109.5° |
| N23 | C24 | H242 | 109.5° | 109.5° |
| N23 | C24 | H241 | 109.4° | 109.5° |
| C25 | N23 | C22 | 110.3° | 110.9° |
| N23 | C25 | H252 | 109.5° | 109.5° |
| N23 | C25 | H251 | 109.5° | 109.5° |
| N23 | C25 | H253 | 109.5° | 109.5° |
| N23 | C22 | C21 | 109.5° | 109.4° |
| N23 | C22 | H221 | 109.5° | 109.5° |
| N23 | C22 | H222 | 109.5° | 109.5° |
| C22 | C21 | O19 | 111.8° | 109.5° |
| C22 | C21 | H211 | 108.9° | 109.5° |
| C22 | C21 | H212 | 108.9° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | O19 | C18 | 116.8° | 117.1° |
| O19 | C21 | H211 | 108.9° | 109.4° |
| O19 | C21 | H212 | 108.9° | 109.5° |
| O19 | C18 | O20 | 118.6° | 120.0° |
| O19 | C18 | C11 | 122.4° | 120.0° |
| C10 | C26 | C14 | 109.4° | 109.4° |
| C26 | C10 | C11 | 126.6° | 127.4° |
| C26 | C10 | C09 | 125.9° | 127.3° |
| C10 | C26 | H261 | 109.5° | 109.5° |
| C10 | C26 | H262 | 109.5° | 109.5° |
| C26 | C14 | C15 | 120.2° | 120.0° |
| C26 | C14 | C13 | 120.4° | 120.0° |
| C14 | C26 | H261 | 109.5° | 109.4° |
| C14 | C26 | H262 | 109.5° | 109.5° |
| O20 | C18 | C11 | 119.0° | 120.0° |
| C18 | C11 | C10 | 127.4° | 126.8° |
| C18 | C11 | N07 | 125.2° | 126.8° |
| C11 | C10 | C09 | 107.6° | 105.3° |
| C10 | C11 | N07 | 107.4° | 106.4° |
| C10 | C09 | C04 | 128.7° | 126.2° |
| C10 | C09 | N08 | 108.5° | 107.6° |
| C11 | N07 | C27 | 127.5° | 125.0° |
| C11 | N07 | N08 | 108.4° | 109.9° |
| N28 | C02 | N03 | 122.5° | 119.1° |
| N28 | C02 | N01 | 117.8° | 119.2° |
| C02 | N28 | H282 | 109.5° | 120.0° |
| C02 | N28 | H281 | 109.5° | 120.1° |
| C02 | N03 | C04 | 120.8° | 120.6° |
| N03 | C02 | N01 | 119.7° | 121.7° |
| N03 | C04 | C09 | 122.3° | 120.5° |
| N03 | C04 | C05 | 119.5° | 119.0° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.1° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H131 | 119.8° | 120.0° |
| C04 | C09 | N08 | 122.8° | 126.2° |
| C09 | C04 | C05 | 118.3° | 120.5° |
| C09 | N08 | N07 | 108.1° | 110.8° |
| C02 | N01 | C06 | 120.5° | 121.0° |
| C27 | N07 | N08 | 124.1° | 125.1° |
| N07 | C27 | H273 | 109.5° | 109.4° |
| N07 | C27 | H272 | 109.5° | 109.5° |
| N07 | C27 | H271 | 109.4° | 109.5° |
| C04 | C05 | C06 | 118.8° | 118.4° |
| C04 | C05 | H051 | 120.6° | 120.8° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| N01 | C06 | C05 | 120.7° | 119.2° |
| N01 | C06 | CL29 | 117.0° | 120.4° |
| C05 | C06 | CL29 | 122.3° | 120.4° |
| C06 | C05 | H051 | 120.6° | 120.7° |
| C13 | C12 | C17 | 120.1° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C12 | C13 | H131 | 119.8° | 120.0° |
| C16 | C17 | C12 | 119.8° | 120.0° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C17 | C12 | H121 | 120.0° | 120.0° |
| C12 | C17 | H171 | 120.1° | 120.0° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H243 | C24 | H242 | 109.4° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.4° |
| H242 | C24 | H241 | 109.5° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.5° | 109.4° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
| H282 | N28 | H281 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | N23 | C25 | C22 | 121.5° | 123.9° |
| C24 | N23 | C22 | C21 | 77.1° | 77.2° |
| C24 | N23 | C22 | H221 | 162.9° | 42.8° |
| C24 | N23 | C22 | H222 | 42.9° | 162.8° |
| N23 | C24 | H243 | H242 | 120.0° | 120.0° |
| N23 | C24 | H243 | H241 | 120.0° | 120.0° |
| N23 | C24 | H242 | H241 | 120.0° | 120.0° |
| C24 | N23 | C25 | H252 | 180.0° | 64.7° |
| C24 | N23 | C25 | H251 | 60.0° | 175.3° |
| C24 | N23 | C25 | H253 | 60.0° | 55.3° |
| C25 | N23 | C22 | C21 | 162.3° | 158.9° |
| C25 | N23 | C22 | H221 | 42.3° | 81.1° |
| C25 | N23 | C22 | H222 | 77.7° | 38.9° |
| C25 | N23 | C24 | H243 | 180.0° | 56.1° |
| C25 | N23 | C24 | H242 | 60.0° | 176.1° |
| C25 | N23 | C24 | H241 | 60.0° | 63.9° |
| N23 | C25 | H252 | H251 | 120.0° | 120.0° |
| N23 | C25 | H252 | H253 | 120.0° | 120.0° |
| N23 | C25 | H251 | H253 | 120.0° | 120.0° |
| N23 | C22 | C21 | H221 | 120.0° | 120.0° |
| N23 | C22 | C21 | H222 | 120.0° | 120.1° |
| N23 | C22 | C21 | O19 | 149.0° | 65.3° |
| N23 | C22 | C21 | H211 | 90.6° | 174.7° |
| N23 | C22 | C21 | H212 | 28.7° | 54.7° |
| N23 | C22 | H221 | H222 | 120.0° | 120.1° |
| C22 | N23 | C24 | H243 | 58.6° | 180.0° |
| C22 | N23 | C24 | H242 | 61.4° | 60.0° |
| C22 | N23 | C24 | H241 | 178.7° | 60.0° |
| C22 | N23 | C25 | H252 | 58.5° | 59.2° |
| C22 | N23 | C25 | H251 | 178.6° | 60.8° |
| C22 | N23 | C25 | H253 | 61.5° | 179.2° |
| C22 | C21 | O19 | H211 | 120.4° | 120.0° |
| C22 | C21 | O19 | H212 | 120.4° | 120.0° |
| C22 | C21 | O19 | C18 | 74.9° | 175.9° |
| C22 | C21 | H211 | H212 | 118.9° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | O19 | C18 | O20 | 75.7° | 5.2° |
| C21 | O19 | C18 | C11 | 104.3° | 174.8° |
| O19 | C21 | H211 | H212 | 118.9° | 120.0° |
| O19 | C21 | C22 | H221 | 29.1° | 174.7° |
| O19 | C21 | C22 | H222 | 90.9° | 54.7° |
| O19 | C18 | O20 | C11 | 179.9° | 180.0° |
| O19 | C18 | C11 | C10 | 9.9° | 177.4° |
| O19 | C18 | C11 | N07 | 170.4° | 2.6° |
| C18 | O19 | C21 | H211 | 164.7° | 64.1° |
| C18 | O19 | C21 | H212 | 45.4° | 55.9° |
| C10 | C26 | C14 | H261 | 120.0° | 120.0° |
| C10 | C26 | C14 | H262 | 120.0° | 120.0° |
| C26 | C10 | C11 | C18 | 0.5° | 0.0° |
| C26 | C10 | C11 | C09 | 179.6° | 180.0° |
| C26 | C10 | C11 | N07 | 179.8° | 180.0° |
| C10 | C26 | C14 | C15 | 82.7° | 90.0° |
| C10 | C26 | C14 | C13 | 97.2° | 90.0° |
| C26 | C10 | C09 | C04 | 0.9° | 0.0° |
| C26 | C10 | C09 | N08 | 180.0° | 179.7° |
| C10 | C26 | H261 | H262 | 120.0° | 120.0° |
| C14 | C26 | C10 | C11 | 90.7° | 90.0° |
| C14 | C26 | C10 | C09 | 88.8° | 90.0° |
| C26 | C14 | C15 | C13 | 179.9° | 180.0° |
| C26 | C14 | C15 | C16 | 179.9° | 180.0° |
| C26 | C14 | C13 | C12 | 179.6° | 179.9° |
| C26 | C14 | C13 | H131 | 0.4° | 0.0° |
| C26 | C14 | C15 | H151 | 0.1° | 0.0° |
| C14 | C26 | H261 | H262 | 120.1° | 120.0° |
| O20 | C18 | C11 | C10 | 170.0° | 2.6° |
| O20 | C18 | C11 | N07 | 9.6° | 177.4° |
| C18 | C11 | C10 | N07 | 179.7° | 180.0° |
| C18 | C11 | C10 | C09 | 179.9° | 180.0° |
| C18 | C11 | N07 | C27 | 0.3° | 0.0° |
| C18 | C11 | N07 | N08 | 179.7° | 179.7° |
| C11 | C10 | C09 | C04 | 179.4° | 179.9° |
| C11 | C10 | C09 | N08 | 0.4° | 0.3° |
| C10 | C11 | N07 | C27 | 180.0° | 180.0° |
| C10 | C11 | N07 | N08 | 0.0° | 0.3° |
| C11 | C10 | C26 | H261 | 29.3° | 150.0° |
| C11 | C10 | C26 | H262 | 149.3° | 30.0° |
| C09 | C10 | C11 | N07 | 0.2° | 0.0° |
| C10 | C09 | C04 | N03 | 4.8° | 24.7° |
| C10 | C09 | C04 | N08 | 178.9° | 179.6° |
| C10 | C09 | N08 | N07 | 0.4° | 0.5° |
| C10 | C09 | C04 | C05 | 174.3° | 155.3° |
| C09 | C10 | C26 | H261 | 151.2° | 30.0° |
| C09 | C10 | C26 | H262 | 31.2° | 150.0° |
| C11 | N07 | N08 | C09 | 0.3° | 0.5° |
| C11 | N07 | C27 | N08 | 180.0° | 179.7° |
| C11 | N07 | C27 | H273 | 180.0° | 83.9° |
| C11 | N07 | C27 | H272 | 60.0° | 156.2° |
| C11 | N07 | C27 | H271 | 60.1° | 36.1° |
| N28 | C02 | N03 | N01 | 179.4° | 179.8° |
| N28 | C02 | N03 | C04 | 179.2° | 179.7° |
| N28 | C02 | N01 | C06 | 179.3° | 179.7° |
| C02 | N28 | H282 | H281 | 120.0° | 179.9° |
| C02 | N03 | C04 | C09 | 179.4° | 179.9° |
| C02 | N03 | C04 | C05 | 0.3° | 0.1° |
| N03 | C02 | N01 | C06 | 0.2° | 0.1° |
| N03 | C02 | N28 | H282 | 0.0° | 179.7° |
| N03 | C02 | N28 | H281 | 120.0° | 0.2° |
| N03 | C04 | C09 | C05 | 179.1° | 180.0° |
| N03 | C04 | C09 | N08 | 176.3° | 154.9° |
| C04 | N03 | C02 | N01 | 0.2° | 0.1° |
| N03 | C04 | C05 | C06 | 0.3° | 0.1° |
| N03 | C04 | C05 | H051 | 179.7° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C15 | C16 | H161 | 179.6° | 180.0° |
| C15 | C14 | C26 | H261 | 37.3° | 30.0° |
| C15 | C14 | C26 | H262 | 157.3° | 150.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 0.2° | 0.1° |
| C14 | C13 | C12 | H121 | 179.7° | 179.7° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C13 | C14 | C26 | H261 | 142.9° | 150.0° |
| C13 | C14 | C26 | H262 | 22.8° | 30.0° |
| C04 | C09 | N08 | N07 | 179.5° | 179.9° |
| C09 | C04 | C05 | C06 | 179.4° | 179.9° |
| C09 | C04 | C05 | H051 | 0.5° | 0.0° |
| C09 | N08 | N07 | C27 | 179.8° | 179.8° |
| N08 | C09 | C04 | C05 | 4.6° | 25.1° |
| C02 | N01 | C06 | C05 | 0.2° | 0.1° |
| C02 | N01 | C06 | CL29 | 180.0° | 180.0° |
| N01 | C02 | N28 | H282 | 179.5° | 0.1° |
| N01 | C02 | N28 | H281 | 60.6° | 180.0° |
| N07 | C27 | H273 | H272 | 120.0° | 119.9° |
| N07 | C27 | H273 | H271 | 120.0° | 120.1° |
| N07 | C27 | H272 | H271 | 120.0° | 120.1° |
| N08 | N07 | C27 | H273 | 0.0° | 95.8° |
| N08 | N07 | C27 | H272 | 120.0° | 24.2° |
| N08 | N07 | C27 | H271 | 120.0° | 144.2° |
| C04 | C05 | C06 | N01 | 0.2° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | CL29 | 180.0° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.4° | 0.0° |
| C15 | C16 | C17 | H171 | 179.6° | 179.7° |
| N01 | C06 | C05 | CL29 | 179.8° | 179.9° |
| N01 | C06 | C05 | H051 | 179.7° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.1° |
| C13 | C12 | C17 | H121 | 180.0° | 179.8° |
| C13 | C12 | C17 | H171 | 180.0° | 179.7° |
| CL29 | C06 | C05 | H051 | 0.0° | 0.1° |
| C16 | C17 | C12 | H171 | 180.0° | 179.7° |
| C16 | C17 | C12 | H121 | 180.0° | 179.7° |
| C17 | C16 | C15 | H151 | 179.6° | 180.0° |
| C17 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C17 | C16 | H161 | 179.6° | 180.0° |
| H121 | C12 | C13 | H131 | 0.3° | 0.2° |
| H121 | C12 | C17 | H171 | 0.0° | 0.0° |
| H151 | C15 | C16 | H161 | 0.4° | 0.1° |
| H161 | C16 | C17 | H171 | 0.4° | 0.3° |
| H211 | C21 | C22 | H221 | 149.4° | 54.7° |
| H211 | C21 | C22 | H222 | 29.4° | 65.2° |
| H212 | C21 | C22 | H221 | 91.3° | 65.3° |
| H212 | C21 | C22 | H222 | 148.7° | 174.8° |
| H243 | C24 | H242 | H241 | 120.0° | 119.9° |
| H252 | C25 | H251 | H253 | 120.0° | 120.0° |
| H273 | C27 | H272 | H271 | 120.0° | 120.0° |
