XXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.55Å | |
| C7 | CG | sing | 1.48Å | 1.52Å | |
| CG | N20 | doub | 1.30Å | 1.37Å | |
| CG | N21 | sing | 1.38Å | 1.32Å | |
| N20 | C5 | sing | 1.46Å | 1.46Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | sing | 0.97Å | 1.00Å | |
| N1 | C5 | sing | 1.47Å | 1.41Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | C10 | sing | 1.53Å | 1.50Å | |
| C5 | C14 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.47Å | 1.49Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| N12 | C15 | sing | 1.35Å | 1.39Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| C15 | CZ | sing | 1.48Å | 1.47Å | |
| C18 | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CZ | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| NH | CB | sing | 1.47Å | 1.47Å | |
| NH | HNH1 | sing | 1.01Å | 1.00Å | |
| NH | HNH2 | sing | 1.01Å | 1.00Å | |
| CB | C8 | sing | 1.51Å | 1.51Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| C8 | CD1 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | CD2 | doub | 1.38Å | 1.42Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.41Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | sing | 1.39Å | 1.43Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 119.1° | 120.3° |
| F1 | C2 | C7 | 119.2° | 120.3° |
| C3 | C2 | C7 | 121.7° | 119.4° |
| C2 | C3 | C4 | 120.4° | 120.5° |
| C2 | C3 | H3 | 119.8° | 119.8° |
| C2 | C7 | C6 | 116.7° | 119.8° |
| C2 | C7 | CG | 126.8° | 122.0° |
| C4 | C3 | H3 | 119.8° | 119.7° |
| C3 | C4 | C1 | 119.6° | 120.5° |
| C3 | C4 | H4 | 120.2° | 119.7° |
| C1 | C4 | H4 | 120.2° | 119.7° |
| C4 | C1 | C6 | 120.4° | 119.7° |
| C4 | C1 | H1 | 119.8° | 120.2° |
| C6 | C1 | H1 | 119.8° | 120.1° |
| C1 | C6 | C7 | 121.1° | 120.0° |
| C1 | C6 | N1 | 121.8° | 122.3° |
| C7 | C6 | N1 | 117.1° | 117.6° |
| C6 | C7 | CG | 114.4° | 118.3° |
| C6 | N1 | C5 | 116.8° | 118.1° |
| C6 | N1 | HN1 | 107.1° | 121.0° |
| C7 | CG | N20 | 118.0° | 119.7° |
| C7 | CG | N21 | 123.5° | 120.1° |
| N20 | CG | N21 | 118.4° | 120.2° |
| CG | N20 | C5 | 123.0° | 122.1° |
| CG | N21 | H211 | 126.2° | 120.1° |
| CG | N21 | H212 | 107.5° | 120.0° |
| N20 | C5 | N1 | 108.6° | 110.4° |
| N20 | C5 | C10 | 116.2° | 109.5° |
| N20 | C5 | C14 | 110.3° | 109.5° |
| H211 | N21 | H212 | 126.3° | 120.0° |
| C5 | N1 | HN1 | 107.1° | 120.9° |
| N1 | C5 | C10 | 102.4° | 109.0° |
| N1 | C5 | C14 | 112.5° | 109.1° |
| C10 | C5 | C14 | 106.8° | 109.3° |
| C5 | C10 | C11 | 110.1° | 109.3° |
| C5 | C10 | H101 | 109.1° | 109.5° |
| C5 | C10 | H102 | 109.3° | 109.5° |
| C5 | C14 | C13 | 108.9° | 109.3° |
| C5 | C14 | H141 | 109.8° | 109.4° |
| C5 | C14 | H142 | 109.7° | 109.5° |
| C11 | C10 | H101 | 109.1° | 109.5° |
| C11 | C10 | H102 | 109.3° | 109.5° |
| C10 | C11 | N12 | 110.3° | 108.8° |
| C10 | C11 | H111 | 109.0° | 109.6° |
| C10 | C11 | H112 | 109.2° | 109.6° |
| H101 | C10 | H102 | 110.0° | 109.5° |
| N12 | C11 | H111 | 109.1° | 109.6° |
| N12 | C11 | H112 | 109.2° | 109.6° |
| C11 | N12 | C13 | 113.4° | 118.7° |
| C11 | N12 | C15 | 127.1° | 120.6° |
| H111 | C11 | H112 | 110.1° | 109.7° |
| C13 | N12 | C15 | 119.5° | 120.7° |
| N12 | C13 | C14 | 107.0° | 109.1° |
| N12 | C13 | H131 | 110.9° | 109.6° |
| N12 | C13 | H132 | 110.3° | 109.3° |
| N12 | C15 | O16 | 120.8° | 120.1° |
| N12 | C15 | CZ | 119.4° | 120.0° |
| C14 | C13 | H131 | 110.9° | 109.6° |
| C14 | C13 | H132 | 110.3° | 109.6° |
| C13 | C14 | H141 | 109.8° | 109.6° |
| C13 | C14 | H142 | 109.7° | 109.4° |
| H131 | C13 | H132 | 107.5° | 109.7° |
| H141 | C14 | H142 | 109.0° | 109.5° |
| O16 | C15 | CZ | 119.9° | 119.9° |
| C15 | CZ | C18 | 120.0° | 120.1° |
| C15 | CZ | CE1 | 118.2° | 120.2° |
| CD2 | C18 | CZ | 118.7° | 119.8° |
| CD2 | C18 | H18 | 120.6° | 120.1° |
| C18 | CD2 | C8 | 119.8° | 120.2° |
| C18 | CD2 | HD2 | 120.1° | 119.9° |
| CZ | C18 | H18 | 120.7° | 120.1° |
| C18 | CZ | CE1 | 121.8° | 119.7° |
| CB | NH | HNH1 | 109.5° | 106.7° |
| CB | NH | HNH2 | 109.5° | 106.7° |
| NH | CB | C8 | 112.9° | 109.4° |
| NH | CB | HB1 | 107.6° | 109.5° |
| NH | CB | HB2 | 108.3° | 109.5° |
| HNH1 | NH | HNH2 | 109.4° | 106.7° |
| C8 | CB | HB1 | 107.6° | 109.5° |
| C8 | CB | HB2 | 108.4° | 109.5° |
| CB | C8 | CD1 | 119.4° | 119.8° |
| CB | C8 | CD2 | 118.7° | 119.9° |
| HB1 | CB | HB2 | 112.2° | 109.5° |
| CD1 | C8 | CD2 | 121.8° | 120.3° |
| C8 | CD1 | CE1 | 118.3° | 120.1° |
| C8 | CD1 | HD1 | 120.8° | 119.9° |
| C8 | CD2 | HD2 | 120.1° | 119.9° |
| CE1 | CD1 | HD1 | 120.8° | 119.9° |
| CD1 | CE1 | CZ | 119.5° | 119.9° |
| CD1 | CE1 | HE1 | 120.3° | 120.0° |
| CZ | CE1 | HE1 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C7 | 179.1° | 180.0° |
| F1 | C2 | C3 | C4 | 179.4° | 179.9° |
| F1 | C2 | C3 | H3 | 0.6° | 0.0° |
| F1 | C2 | C7 | C6 | 179.1° | 179.9° |
| F1 | C2 | C7 | CG | 18.3° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C1 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C7 | C6 | 0.0° | 0.1° |
| C3 | C2 | C7 | CG | 162.6° | 179.5° |
| C7 | C2 | C3 | C4 | 0.4° | 0.1° |
| C7 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C7 | C6 | C1 | 0.4° | 0.2° |
| C2 | C7 | C6 | CG | 164.8° | 179.6° |
| C2 | C7 | C6 | N1 | 179.4° | 179.8° |
| C2 | C7 | CG | N20 | 168.5° | 165.3° |
| C2 | C7 | CG | N21 | 7.2° | 14.8° |
| C3 | C4 | C1 | H4 | 180.0° | 180.0° |
| C3 | C4 | C1 | C6 | 0.2° | 0.0° |
| C3 | C4 | C1 | H1 | 179.7° | 180.0° |
| H3 | C3 | C4 | C1 | 179.8° | 179.9° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C1 | C6 | H1 | 180.0° | 180.0° |
| C4 | C1 | C6 | C7 | 0.6° | 0.1° |
| C4 | C1 | C6 | N1 | 179.2° | 179.9° |
| H4 | C4 | C1 | C6 | 179.8° | 180.0° |
| H4 | C4 | C1 | H1 | 0.3° | 0.0° |
| C1 | C6 | C7 | N1 | 179.8° | 180.0° |
| C1 | C6 | C7 | CG | 164.3° | 179.5° |
| C1 | C6 | N1 | C5 | 155.5° | 150.5° |
| C1 | C6 | N1 | HN1 | 84.5° | 29.5° |
| H1 | C1 | C6 | C7 | 179.4° | 179.9° |
| H1 | C1 | C6 | N1 | 0.8° | 0.2° |
| C6 | C7 | CG | N20 | 28.5° | 15.0° |
| C6 | C7 | CG | N21 | 155.8° | 164.8° |
| C7 | C6 | N1 | C5 | 24.3° | 29.4° |
| C7 | C6 | N1 | HN1 | 95.7° | 150.5° |
| N1 | C6 | C7 | CG | 15.9° | 0.6° |
| C6 | N1 | C5 | N20 | 49.3° | 43.3° |
| C6 | N1 | C5 | HN1 | 120.0° | 180.0° |
| C6 | N1 | C5 | C10 | 172.7° | 163.6° |
| C6 | N1 | C5 | C14 | 73.0° | 77.0° |
| C7 | CG | N20 | N21 | 175.9° | 179.9° |
| C7 | CG | N20 | C5 | 0.9° | 1.6° |
| C7 | CG | N21 | H211 | 177.6° | 0.1° |
| C7 | CG | N21 | H212 | 2.4° | 180.0° |
| N20 | CG | N21 | H211 | 1.9° | 179.9° |
| N20 | CG | N21 | H212 | 178.0° | 0.2° |
| CG | N20 | C5 | N1 | 38.1° | 29.2° |
| CG | N20 | C5 | C10 | 152.7° | 149.3° |
| CG | N20 | C5 | C14 | 85.6° | 90.9° |
| N21 | CG | N20 | C5 | 176.8° | 178.5° |
| CG | N21 | H211 | H212 | 179.9° | 179.9° |
| N20 | C5 | N1 | C10 | 123.4° | 120.3° |
| N20 | C5 | N1 | C14 | 122.3° | 120.4° |
| N20 | C5 | N1 | HN1 | 70.7° | 136.6° |
| N20 | C5 | C10 | C14 | 123.5° | 119.9° |
| N20 | C5 | C10 | C11 | 63.5° | 178.5° |
| N20 | C5 | C10 | H101 | 176.7° | 58.5° |
| N20 | C5 | C10 | H102 | 56.5° | 61.6° |
| N20 | C5 | C14 | C13 | 63.5° | 178.7° |
| N20 | C5 | C14 | H141 | 56.8° | 58.6° |
| N20 | C5 | C14 | H142 | 176.5° | 61.5° |
| N1 | C5 | C10 | C14 | 118.4° | 119.2° |
| N1 | C5 | C10 | C11 | 178.4° | 57.7° |
| N1 | C5 | C10 | H101 | 58.6° | 62.3° |
| N1 | C5 | C10 | H102 | 61.6° | 177.6° |
| N1 | C5 | C14 | C13 | 175.2° | 57.7° |
| N1 | C5 | C14 | H141 | 64.5° | 62.3° |
| N1 | C5 | C14 | H142 | 55.2° | 177.6° |
| HN1 | N1 | C5 | C10 | 52.7° | 16.3° |
| HN1 | N1 | C5 | C14 | 167.0° | 103.0° |
| C5 | C10 | C11 | H101 | 119.8° | 120.0° |
| C5 | C10 | C11 | H102 | 120.0° | 119.9° |
| C5 | C10 | H101 | H102 | 119.8° | 120.1° |
| C5 | C10 | C11 | N12 | 56.7° | 54.7° |
| C5 | C10 | C11 | H111 | 176.4° | 65.0° |
| C5 | C10 | C11 | H112 | 63.3° | 174.5° |
| C10 | C5 | C14 | C13 | 63.6° | 61.4° |
| C10 | C5 | C14 | H141 | 176.1° | 178.6° |
| C10 | C5 | C14 | H142 | 56.4° | 58.5° |
| C14 | C5 | C10 | C11 | 60.0° | 61.5° |
| C14 | C5 | C10 | H101 | 59.8° | 178.5° |
| C14 | C5 | C10 | H102 | 180.0° | 58.4° |
| C5 | C14 | C13 | N12 | 62.6° | 54.6° |
| C5 | C14 | C13 | H141 | 120.3° | 119.9° |
| C5 | C14 | C13 | H142 | 120.0° | 120.0° |
| C5 | C14 | C13 | H131 | 176.5° | 174.6° |
| C5 | C14 | C13 | H132 | 57.5° | 65.0° |
| C5 | C14 | H141 | H142 | 120.2° | 120.1° |
| C11 | C10 | H101 | H102 | 119.8° | 120.1° |
| C10 | C11 | N12 | H111 | 119.7° | 119.7° |
| C10 | C11 | N12 | H112 | 120.0° | 119.8° |
| C10 | C11 | H111 | H112 | 119.8° | 120.4° |
| C10 | C11 | N12 | C13 | 57.5° | 53.3° |
| C10 | C11 | N12 | C15 | 122.8° | 126.5° |
| H101 | C10 | C11 | N12 | 63.0° | 174.7° |
| H101 | C10 | C11 | H111 | 56.7° | 55.0° |
| H101 | C10 | C11 | H112 | 177.0° | 65.5° |
| H102 | C10 | C11 | N12 | 176.7° | 65.2° |
| H102 | C10 | C11 | H111 | 63.6° | 175.1° |
| H102 | C10 | C11 | H112 | 56.7° | 54.6° |
| N12 | C11 | H111 | H112 | 119.8° | 120.4° |
| C11 | N12 | C13 | C15 | 179.7° | 179.7° |
| C11 | N12 | C13 | C14 | 59.9° | 53.3° |
| C11 | N12 | C13 | H131 | 179.1° | 173.2° |
| C11 | N12 | C13 | H132 | 60.1° | 66.6° |
| C11 | N12 | C15 | O16 | 178.4° | 6.4° |
| C11 | N12 | C15 | CZ | 2.1° | 173.6° |
| H111 | C11 | N12 | C13 | 177.2° | 66.5° |
| H111 | C11 | N12 | C15 | 3.2° | 113.8° |
| H112 | C11 | N12 | C13 | 62.5° | 173.1° |
| H112 | C11 | N12 | C15 | 117.2° | 6.6° |
| N12 | C13 | C14 | H131 | 121.0° | 120.0° |
| N12 | C13 | C14 | H132 | 120.0° | 119.6° |
| N12 | C13 | H131 | H132 | 120.7° | 120.0° |
| N12 | C13 | C14 | H141 | 177.2° | 174.5° |
| N12 | C13 | C14 | H142 | 57.5° | 65.4° |
| C13 | N12 | C15 | O16 | 1.2° | 173.3° |
| C13 | N12 | C15 | CZ | 178.3° | 6.7° |
| C15 | N12 | C13 | C14 | 120.4° | 126.5° |
| C15 | N12 | C13 | H131 | 0.6° | 6.5° |
| C15 | N12 | C13 | H132 | 119.6° | 113.7° |
| N12 | C15 | O16 | CZ | 179.5° | 180.0° |
| N12 | C15 | CZ | C18 | 127.0° | 45.4° |
| N12 | C15 | CZ | CE1 | 54.8° | 134.6° |
| C14 | C13 | H131 | H132 | 120.7° | 120.4° |
| C13 | C14 | H141 | H142 | 120.1° | 120.0° |
| H131 | C13 | C14 | H141 | 56.2° | 65.5° |
| H131 | C13 | C14 | H142 | 63.5° | 54.6° |
| H132 | C13 | C14 | H141 | 62.8° | 54.9° |
| H132 | C13 | C14 | H142 | 177.5° | 175.0° |
| O16 | C15 | CZ | C18 | 53.5° | 134.7° |
| O16 | C15 | CZ | CE1 | 124.7° | 45.4° |
| C15 | CZ | C18 | CD2 | 178.4° | 180.0° |
| C15 | CZ | C18 | CE1 | 178.2° | 179.9° |
| C15 | CZ | C18 | H18 | 1.6° | 0.0° |
| C15 | CZ | CE1 | CD1 | 178.6° | 179.8° |
| C15 | CZ | CE1 | HE1 | 1.4° | 0.1° |
| CD2 | C18 | CZ | H18 | 180.0° | 180.0° |
| C18 | CD2 | C8 | CB | 179.7° | 179.9° |
| C18 | CD2 | C8 | CD1 | 0.1° | 0.3° |
| C18 | CD2 | C8 | HD2 | 180.0° | 180.0° |
| CD2 | C18 | CZ | CE1 | 0.2° | 0.0° |
| CZ | C18 | CD2 | C8 | 0.0° | 0.0° |
| C18 | CZ | CE1 | CD1 | 0.4° | 0.3° |
| C18 | CZ | CE1 | HE1 | 179.6° | 180.0° |
| CZ | C18 | CD2 | HD2 | 180.0° | 180.0° |
| H18 | C18 | CD2 | C8 | 180.0° | 179.9° |
| H18 | C18 | CZ | CE1 | 179.8° | 180.0° |
| H18 | C18 | CD2 | HD2 | 0.0° | 0.0° |
| CB | NH | HNH1 | HNH2 | 120.0° | 113.7° |
| NH | CB | C8 | HB1 | 118.6° | 120.0° |
| NH | CB | C8 | HB2 | 120.0° | 120.0° |
| NH | CB | HB1 | HB2 | 119.1° | 120.0° |
| NH | CB | C8 | CD1 | 23.1° | 90.3° |
| NH | CB | C8 | CD2 | 157.2° | 90.1° |
| HNH1 | NH | CB | C8 | 84.8° | 66.3° |
| HNH1 | NH | CB | HB1 | 156.7° | 173.8° |
| HNH1 | NH | CB | HB2 | 35.2° | 53.7° |
| HNH2 | NH | CB | C8 | 155.3° | 180.0° |
| HNH2 | NH | CB | HB1 | 36.7° | 60.0° |
| HNH2 | NH | CB | HB2 | 84.8° | 60.1° |
| C8 | CB | HB1 | HB2 | 119.1° | 120.1° |
| CB | C8 | CD1 | CD2 | 179.6° | 179.6° |
| CB | C8 | CD1 | CE1 | 179.6° | 179.8° |
| CB | C8 | CD1 | HD1 | 0.4° | 0.3° |
| CB | C8 | CD2 | HD2 | 0.3° | 0.1° |
| HB1 | CB | C8 | CD1 | 95.4° | 149.7° |
| HB1 | CB | C8 | CD2 | 84.2° | 29.9° |
| HB2 | CB | C8 | CD1 | 143.1° | 29.6° |
| HB2 | CB | C8 | CD2 | 37.3° | 150.0° |
| C8 | CD1 | CE1 | HD1 | 180.0° | 179.5° |
| C8 | CD1 | CE1 | CZ | 0.2° | 0.6° |
| C8 | CD1 | CE1 | HE1 | 179.8° | 179.7° |
| CD1 | C8 | CD2 | HD2 | 179.9° | 179.7° |
| CD2 | C8 | CD1 | CE1 | 0.0° | 0.6° |
| CD2 | C8 | CD1 | HD1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.7° |
| HD1 | CD1 | CE1 | CZ | 179.8° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.3° |
