67I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR2 | CZ2 | sing | 1.89Å | 1.95Å | |
| CH2 | CZ2 | doub | 1.38Å | 1.39Å | Aromatic |
| CH2 | CZ3 | sing | 1.39Å | 1.37Å | Aromatic |
| BR1 | CZ3 | sing | 1.89Å | 1.80Å | |
| CZ2 | CE2 | sing | 1.39Å | 1.36Å | Aromatic |
| CZ3 | CE3 | doub | 1.37Å | 1.43Å | Aromatic |
| CE2 | NE1 | sing | 1.38Å | 1.35Å | Aromatic |
| CE2 | CD2 | doub | 1.41Å | 1.35Å | Aromatic |
| CE3 | CD2 | sing | 1.40Å | 1.36Å | Aromatic |
| NE1 | CD1 | sing | 1.37Å | 1.34Å | Aromatic |
| CD2 | CG | sing | 1.46Å | 1.37Å | Aromatic |
| CD1 | CG | doub | 1.34Å | 1.35Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.55Å | |
| CB | CA | sing | 1.53Å | 1.45Å | |
| CA | N | sing | 1.47Å | 1.50Å | |
| CA | C | sing | 1.51Å | 1.56Å | |
| OXT | C | doub | 1.21Å | 1.26Å | |
| C | O | sing | 1.34Å | 1.28Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CE3 | H8 | sing | 1.08Å | 1.08Å | |
| CH2 | H9 | sing | 1.08Å | 1.08Å | |
| NE1 | H10 | sing | 0.97Å | 1.00Å | |
| CD1 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR2 | CZ2 | CH2 | 122.6° | 120.1° |
| BR2 | CZ2 | CE2 | 114.9° | 120.1° |
| CZ2 | CH2 | CZ3 | 117.3° | 120.7° |
| CH2 | CZ2 | CE2 | 122.4° | 119.7° |
| CZ2 | CH2 | H9 | 121.3° | 119.7° |
| CH2 | CZ3 | BR1 | 120.6° | 119.7° |
| CH2 | CZ3 | CE3 | 118.7° | 120.5° |
| CZ3 | CH2 | H9 | 121.3° | 119.7° |
| BR1 | CZ3 | CE3 | 120.5° | 119.7° |
| CZ2 | CE2 | NE1 | 129.2° | 133.5° |
| CZ2 | CE2 | CD2 | 121.7° | 119.4° |
| CZ3 | CE3 | CD2 | 122.1° | 119.8° |
| CZ3 | CE3 | H8 | 119.0° | 120.2° |
| NE1 | CE2 | CD2 | 109.0° | 107.1° |
| CE2 | NE1 | CD1 | 108.4° | 109.8° |
| CE2 | NE1 | H10 | 125.8° | 125.1° |
| CE2 | CD2 | CE3 | 117.7° | 119.9° |
| CE2 | CD2 | CG | 106.2° | 106.1° |
| CE3 | CD2 | CG | 136.1° | 134.0° |
| CD2 | CE3 | H8 | 119.0° | 120.1° |
| NE1 | CD1 | CG | 107.6° | 110.0° |
| CD1 | NE1 | H10 | 125.8° | 125.1° |
| NE1 | CD1 | H11 | 126.2° | 125.0° |
| CD2 | CG | CD1 | 108.7° | 107.0° |
| CD2 | CG | CB | 130.4° | 126.5° |
| CD1 | CG | CB | 120.4° | 126.5° |
| CG | CD1 | H11 | 126.2° | 125.0° |
| CG | CB | CA | 117.2° | 109.4° |
| CG | CB | H6 | 107.5° | 109.5° |
| CG | CB | H7 | 107.5° | 109.5° |
| CB | CA | N | 102.4° | 109.5° |
| CB | CA | C | 111.2° | 109.5° |
| CB | CA | H2 | 110.2° | 109.5° |
| CA | CB | H6 | 107.5° | 109.4° |
| CA | CB | H7 | 107.5° | 109.4° |
| N | CA | C | 114.6° | 109.5° |
| N | CA | H2 | 109.5° | 109.4° |
| CA | N | H3 | 109.5° | 111.0° |
| CA | N | H4 | 109.5° | 111.0° |
| CA | C | OXT | 115.2° | 120.0° |
| CA | C | O | 120.1° | 120.0° |
| C | CA | H2 | 108.7° | 109.5° |
| OXT | C | O | 124.5° | 120.0° |
| C | O | H1 | 109.5° | 117.0° |
| H3 | N | H4 | 109.5° | 110.9° |
| H6 | CB | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR2 | CZ2 | CH2 | CE2 | 176.5° | 180.0° |
| BR2 | CZ2 | CH2 | CZ3 | 177.4° | 180.0° |
| BR2 | CZ2 | CE2 | NE1 | 3.3° | 0.0° |
| BR2 | CZ2 | CE2 | CD2 | 178.4° | 180.0° |
| BR2 | CZ2 | CH2 | H9 | 2.6° | 0.0° |
| CZ2 | CH2 | CZ3 | H9 | 180.0° | 179.9° |
| CZ2 | CH2 | CZ3 | BR1 | 176.4° | 180.0° |
| CZ2 | CH2 | CZ3 | CE3 | 1.8° | 0.0° |
| CH2 | CZ2 | CE2 | NE1 | 179.9° | 180.0° |
| CH2 | CZ2 | CE2 | CD2 | 1.7° | 0.0° |
| CH2 | CZ3 | BR1 | CE3 | 174.4° | 180.0° |
| CZ3 | CH2 | CZ2 | CE2 | 0.9° | 0.0° |
| CH2 | CZ3 | CE3 | CD2 | 4.1° | 0.1° |
| CH2 | CZ3 | CE3 | H8 | 175.9° | 179.9° |
| BR1 | CZ3 | CE3 | CD2 | 178.6° | 180.0° |
| BR1 | CZ3 | CE3 | H8 | 1.3° | 0.1° |
| BR1 | CZ3 | CH2 | H9 | 3.6° | 0.0° |
| CZ2 | CE2 | NE1 | CD2 | 178.4° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 0.5° | 0.1° |
| CZ2 | CE2 | NE1 | CD1 | 179.4° | 179.7° |
| CZ2 | CE2 | CD2 | CG | 179.3° | 180.0° |
| CE2 | CZ2 | CH2 | H9 | 179.1° | 180.0° |
| CZ2 | CE2 | NE1 | H10 | 0.6° | 0.1° |
| CZ3 | CE3 | CD2 | CE2 | 3.4° | 0.1° |
| CZ3 | CE3 | CD2 | H8 | 180.0° | 179.9° |
| CZ3 | CE3 | CD2 | CG | 178.3° | 180.0° |
| CE3 | CZ3 | CH2 | H9 | 178.1° | 180.0° |
| NE1 | CE2 | CD2 | CE3 | 178.0° | 179.9° |
| CE2 | NE1 | CD1 | H10 | 180.0° | 179.8° |
| NE1 | CE2 | CD2 | CG | 0.7° | 0.0° |
| CE2 | NE1 | CD1 | CG | 2.8° | 0.5° |
| CE2 | NE1 | CD1 | H11 | 177.2° | 180.0° |
| CE2 | CD2 | CE3 | CG | 178.3° | 179.9° |
| CD2 | CE2 | NE1 | CD1 | 2.2° | 0.3° |
| CE2 | CD2 | CG | CD1 | 1.0° | 0.3° |
| CE2 | CD2 | CG | CB | 173.5° | 179.9° |
| CE2 | CD2 | CE3 | H8 | 176.6° | 180.0° |
| CD2 | CE2 | NE1 | H10 | 177.8° | 179.9° |
| CE3 | CD2 | CG | CD1 | 179.4° | 179.6° |
| CE3 | CD2 | CG | CB | 8.1° | 0.1° |
| NE1 | CD1 | CG | CD2 | 2.3° | 0.4° |
| NE1 | CD1 | CG | H11 | 180.0° | 179.5° |
| NE1 | CD1 | CG | CB | 175.7° | 179.9° |
| CD2 | CG | CD1 | CB | 173.4° | 179.7° |
| CD2 | CG | CB | CA | 47.2° | 85.0° |
| CD2 | CG | CB | H6 | 73.9° | 34.9° |
| CD2 | CG | CB | H7 | 168.3° | 155.0° |
| CG | CD2 | CE3 | H8 | 1.7° | 0.2° |
| CD2 | CG | CD1 | H11 | 177.7° | 179.9° |
| CD1 | CG | CB | CA | 141.0° | 95.4° |
| CD1 | CG | CB | H6 | 97.9° | 144.7° |
| CD1 | CG | CB | H7 | 19.9° | 24.6° |
| CG | CD1 | NE1 | H10 | 177.2° | 179.8° |
| CG | CB | CA | H6 | 121.1° | 119.9° |
| CG | CB | CA | H7 | 121.1° | 120.0° |
| CG | CB | CA | N | 93.3° | 65.0° |
| CG | CB | CA | C | 143.8° | 175.0° |
| CG | CB | CA | H2 | 23.2° | 55.0° |
| CG | CB | H6 | H7 | 116.5° | 120.1° |
| CB | CG | CD1 | H11 | 4.3° | 0.4° |
| CB | CA | N | C | 120.5° | 120.0° |
| CB | CA | N | H2 | 117.0° | 120.0° |
| CB | CA | C | H2 | 121.5° | 120.0° |
| CB | CA | C | OXT | 79.9° | 100.0° |
| CB | CA | C | O | 105.3° | 80.3° |
| CB | CA | N | H3 | 180.0° | 60.0° |
| CB | CA | N | H4 | 60.0° | 63.9° |
| CA | CB | H6 | H7 | 116.5° | 119.9° |
| N | CA | C | H2 | 122.9° | 119.9° |
| N | CA | C | OXT | 164.6° | 20.1° |
| N | CA | C | O | 10.3° | 159.7° |
| CA | N | H3 | H4 | 120.0° | 123.9° |
| N | CA | CB | H6 | 145.6° | 55.0° |
| N | CA | CB | H7 | 27.8° | 175.0° |
| CA | C | OXT | O | 174.6° | 179.7° |
| CA | C | O | H1 | 174.4° | 179.8° |
| C | CA | N | H3 | 59.4° | 60.1° |
| C | CA | N | H4 | 60.6° | 176.1° |
| C | CA | CB | H6 | 22.7° | 65.0° |
| C | CA | CB | H7 | 95.0° | 55.0° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| OXT | C | CA | H2 | 41.7° | 140.0° |
| O | C | CA | H2 | 133.2° | 39.7° |
| H2 | CA | N | H3 | 63.0° | 180.0° |
| H2 | CA | N | H4 | 177.0° | 56.1° |
| H2 | CA | CB | H6 | 97.9° | 175.0° |
| H2 | CA | CB | H7 | 144.3° | 65.0° |
| H10 | NE1 | CD1 | H11 | 2.8° | 0.3° |
