BC3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.37Å | 1.33Å | |
| C02 | N03 | doub | 1.31Å | 1.34Å | |
| C02 | N18 | sing | 1.36Å | 1.40Å | |
| N03 | C04 | sing | 1.35Å | 1.34Å | |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C05 | C13 | doub | 1.35Å | 1.33Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.32Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | N14 | sing | 1.36Å | 1.34Å | Aromatic |
| N14 | C15 | sing | 1.38Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C16 | N18 | sing | 1.35Å | 1.40Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N01 | HN0A | sing | 0.97Å | 1.00Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 119.8° | 119.1° |
| N01 | C02 | N18 | 119.8° | 119.1° |
| C02 | N01 | HN01 | 110.4° | 120.0° |
| C02 | N01 | HN0A | 124.8° | 120.0° |
| N03 | C02 | N18 | 120.4° | 121.8° |
| C02 | N03 | C04 | 121.1° | 121.0° |
| C02 | N18 | C16 | 119.2° | 120.5° |
| C02 | N18 | HN18 | 120.4° | 119.7° |
| N03 | C04 | C05 | 132.8° | 133.9° |
| N03 | C04 | C15 | 121.0° | 119.5° |
| C05 | C04 | C15 | 106.2° | 106.6° |
| C04 | C05 | C06 | 126.3° | 126.0° |
| C04 | C05 | C13 | 107.5° | 107.9° |
| C04 | C15 | N14 | 107.7° | 107.2° |
| C04 | C15 | C16 | 119.5° | 118.8° |
| C06 | C05 | C13 | 126.3° | 126.1° |
| C05 | C06 | C07 | 109.5° | 109.5° |
| C05 | C06 | H06 | 109.4° | 109.4° |
| C05 | C06 | H06A | 109.4° | 109.5° |
| C05 | C13 | N14 | 109.4° | 109.5° |
| C05 | C13 | H13 | 125.3° | 125.2° |
| C06 | C07 | C08 | 120.3° | 120.4° |
| C06 | C07 | C12 | 120.3° | 120.4° |
| C07 | C06 | H06 | 109.5° | 109.5° |
| C07 | C06 | H06A | 109.5° | 109.5° |
| C08 | C07 | C12 | 119.4° | 119.2° |
| C07 | C08 | C09 | 118.3° | 118.4° |
| C07 | C08 | H08 | 120.8° | 120.8° |
| C07 | C12 | N11 | 120.7° | 120.8° |
| C07 | C12 | H12 | 119.6° | 119.6° |
| C08 | C09 | C10 | 119.2° | 119.2° |
| C09 | C08 | H08 | 120.8° | 120.8° |
| C08 | C09 | H09 | 120.4° | 120.4° |
| C09 | C10 | N11 | 120.9° | 120.8° |
| C10 | C09 | H09 | 120.4° | 120.4° |
| C09 | C10 | H10 | 119.5° | 119.6° |
| C10 | N11 | C12 | 121.5° | 121.7° |
| N11 | C10 | H10 | 119.6° | 119.6° |
| N11 | C12 | H12 | 119.6° | 119.6° |
| C13 | N14 | C15 | 109.2° | 108.8° |
| N14 | C13 | H13 | 125.3° | 125.3° |
| C13 | N14 | HN14 | 125.4° | 125.7° |
| N14 | C15 | C16 | 132.8° | 134.0° |
| C15 | N14 | HN14 | 125.4° | 125.6° |
| C15 | C16 | O17 | 120.6° | 120.8° |
| C15 | C16 | N18 | 118.8° | 118.4° |
| O17 | C16 | N18 | 120.6° | 120.8° |
| C16 | N18 | HN18 | 120.4° | 119.8° |
| HN01 | N01 | HN0A | 124.7° | 120.0° |
| H06 | C06 | H06A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N18 | 180.0° | 179.7° |
| N01 | C02 | N03 | C04 | 180.0° | 180.0° |
| N01 | C02 | N18 | C16 | 180.0° | 179.7° |
| C02 | N01 | HN01 | HN0A | 180.0° | 179.7° |
| N01 | C02 | N18 | HN18 | 0.0° | 0.0° |
| C02 | N03 | C04 | C05 | 180.0° | 180.0° |
| C02 | N03 | C04 | C15 | 0.0° | 0.0° |
| N03 | C02 | N18 | C16 | 0.1° | 0.6° |
| N03 | C02 | N01 | HN01 | 0.0° | 0.1° |
| N03 | C02 | N01 | HN0A | 180.0° | 179.7° |
| N03 | C02 | N18 | HN18 | 180.0° | 179.7° |
| N18 | C02 | N03 | C04 | 0.1° | 0.3° |
| C02 | N18 | C16 | C15 | 0.1° | 0.6° |
| C02 | N18 | C16 | O17 | 180.0° | 179.8° |
| C02 | N18 | C16 | HN18 | 180.0° | 179.7° |
| N18 | C02 | N01 | HN01 | 179.9° | 179.8° |
| N18 | C02 | N01 | HN0A | 0.0° | 0.6° |
| N03 | C04 | C05 | C15 | 180.0° | 180.0° |
| N03 | C04 | C05 | C06 | 0.0° | 0.1° |
| N03 | C04 | C05 | C13 | 180.0° | 180.0° |
| N03 | C04 | C15 | N14 | 180.0° | 180.0° |
| N03 | C04 | C15 | C16 | 0.1° | 0.0° |
| C04 | C05 | C06 | C13 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 103.4° | 85.0° |
| C04 | C05 | C13 | N14 | 0.0° | 0.0° |
| C05 | C04 | C15 | N14 | 0.0° | 0.0° |
| C05 | C04 | C15 | C16 | 180.0° | 179.9° |
| C04 | C05 | C06 | H06 | 136.6° | 155.0° |
| C04 | C05 | C06 | H06A | 16.6° | 35.1° |
| C04 | C05 | C13 | H13 | 180.0° | 180.0° |
| C15 | C04 | C05 | C06 | 180.0° | 180.0° |
| C15 | C04 | C05 | C13 | 0.0° | 0.0° |
| C04 | C15 | N14 | C13 | 0.0° | 0.0° |
| C04 | C15 | N14 | C16 | 180.0° | 180.0° |
| C04 | C15 | C16 | O17 | 180.0° | 179.9° |
| C04 | C15 | C16 | N18 | 0.1° | 0.3° |
| C04 | C15 | N14 | HN14 | 180.0° | 180.0° |
| C05 | C06 | C07 | H06 | 120.0° | 120.0° |
| C05 | C06 | C07 | H06A | 120.0° | 120.0° |
| C05 | C06 | C07 | C08 | 50.9° | 90.0° |
| C05 | C06 | C07 | C12 | 129.2° | 90.3° |
| C06 | C05 | C13 | N14 | 180.0° | 180.0° |
| C05 | C06 | H06 | H06A | 120.0° | 120.0° |
| C06 | C05 | C13 | H13 | 0.0° | 0.0° |
| C13 | C05 | C06 | C07 | 76.6° | 95.0° |
| C05 | C13 | N14 | H13 | 180.0° | 180.0° |
| C05 | C13 | N14 | C15 | 0.0° | 0.0° |
| C13 | C05 | C06 | H06 | 43.4° | 25.0° |
| C13 | C05 | C06 | H06A | 163.4° | 145.0° |
| C05 | C13 | N14 | HN14 | 180.0° | 180.0° |
| C06 | C07 | C08 | C12 | 179.9° | 179.8° |
| C06 | C07 | C08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C12 | N11 | 180.0° | 179.7° |
| C07 | C06 | H06 | H06A | 120.0° | 120.0° |
| C06 | C07 | C08 | H08 | 0.0° | 0.0° |
| C06 | C07 | C12 | H12 | 0.0° | 0.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C07 | C12 | N11 | 0.0° | 0.5° |
| C08 | C07 | C06 | H06 | 170.9° | 30.0° |
| C08 | C07 | C06 | H06A | 69.1° | 150.0° |
| C07 | C08 | C09 | H09 | 179.9° | 180.0° |
| C08 | C07 | C12 | H12 | 180.0° | 179.7° |
| C12 | C07 | C08 | C09 | 0.1° | 0.2° |
| C07 | C12 | N11 | C10 | 0.0° | 0.6° |
| C07 | C12 | N11 | H12 | 180.0° | 179.7° |
| C12 | C07 | C06 | H06 | 9.2° | 149.7° |
| C12 | C07 | C06 | H06A | 110.9° | 29.8° |
| C12 | C07 | C08 | H08 | 179.9° | 179.8° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | N11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H10 | 179.9° | 180.0° |
| C09 | C10 | N11 | H10 | 180.0° | 179.9° |
| C09 | C10 | N11 | C12 | 0.0° | 0.4° |
| C10 | C09 | C08 | H08 | 179.9° | 180.0° |
| N11 | C10 | C09 | H09 | 180.0° | 179.9° |
| C10 | N11 | C12 | H12 | 180.0° | 179.7° |
| C12 | N11 | C10 | H10 | 180.0° | 179.7° |
| C13 | N14 | C15 | HN14 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 180.0° | 179.9° |
| N14 | C15 | C16 | O17 | 0.0° | 0.1° |
| N14 | C15 | C16 | N18 | 180.0° | 179.7° |
| C15 | N14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C16 | O17 | N18 | 180.0° | 179.6° |
| C16 | C15 | N14 | HN14 | 0.0° | 0.0° |
| C15 | C16 | N18 | HN18 | 179.9° | 179.7° |
| O17 | C16 | N18 | HN18 | 0.0° | 0.1° |
| H08 | C08 | C09 | H09 | 0.1° | 0.0° |
| H09 | C09 | C10 | H10 | 0.1° | 0.0° |
| H13 | C13 | N14 | HN14 | 0.0° | 0.0° |
