BCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.47Å | 1.52Å | |
| N3 | C4 | sing | 1.47Å | 1.51Å | |
| N3 | C1 | sing | 1.35Å | 1.35Å | |
| O6 | C3 | sing | 1.43Å | 1.43Å | |
| O6 | C5 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| N | CA | sing | 1.46Å | 1.46Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | C03 | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | N2 | sing | 1.35Å | 1.33Å | |
| C03 | S04 | sing | 1.81Å | 1.82Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C09 | S04 | sing | 1.81Å | 1.82Å | |
| C09 | C12 | sing | 1.51Å | 1.50Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| S04 | O05 | doub | 1.42Å | 1.42Å | |
| S04 | O06 | doub | 1.42Å | 1.43Å | |
| C12 | C16 | sing | 1.51Å | 1.36Å | |
| C12 | C13 | doub | 1.32Å | 1.35Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | O15 | sing | 1.44Å | 1.36Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | C17 | sing | 1.51Å | 1.52Å | |
| C13 | N14 | sing | 1.38Å | 1.37Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| N14 | O15 | sing | 1.42Å | 1.30Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N2 | CA2 | sing | 1.46Å | 1.45Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| CA2 | CB2 | sing | 1.53Å | 1.53Å | |
| CA2 | CT | sing | 1.53Å | 1.53Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| CB2 | CB8 | sing | 1.53Å | 1.53Å | |
| CB2 | HB21 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| CG2 | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CG2 | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CG2 | CB8 | sing | 1.51Å | 1.51Å | |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| CB8 | HB81 | sing | 1.09Å | 1.10Å | |
| CB8 | HB82 | sing | 1.09Å | 1.10Å | |
| C7A | CT | sing | 1.53Å | 1.53Å | |
| C7A | S1 | sing | 1.81Å | 1.82Å | |
| C7A | H7A1 | sing | 1.09Å | 1.10Å | |
| C7A | H7A2 | sing | 1.09Å | 1.10Å | |
| CT | HT1 | sing | 1.09Å | 1.10Å | |
| CT | HT2 | sing | 1.09Å | 1.10Å | |
| C4A | C3A | doub | 1.38Å | 1.40Å | Aromatic |
| C4A | C5A | sing | 1.38Å | 1.41Å | Aromatic |
| C4A | S1 | sing | 1.76Å | 1.76Å | |
| C1A | C2A | doub | 1.38Å | 1.39Å | Aromatic |
| C1A | C6A | sing | 1.38Å | 1.39Å | Aromatic |
| C1A | H1A | sing | 1.08Å | 1.08Å | |
| C2A | C3A | sing | 1.38Å | 1.40Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| C5A | C6A | doub | 1.38Å | 1.40Å | Aromatic |
| C5A | H5A | sing | 1.08Å | 1.08Å | |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| S1 | O1A | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C4 | 114.0° | 117.4° |
| C2 | N3 | C1 | 122.1° | 121.3° |
| N3 | C2 | C3 | 114.3° | 108.2° |
| N3 | C2 | H21 | 106.8° | 109.7° |
| N3 | C2 | H22 | 107.9° | 109.7° |
| C4 | N3 | C1 | 123.7° | 121.2° |
| N3 | C4 | C5 | 113.4° | 108.4° |
| N3 | C4 | H41 | 107.3° | 109.8° |
| N3 | C4 | H42 | 108.2° | 109.4° |
| N3 | C1 | O1 | 119.7° | 120.0° |
| N3 | C1 | N | 120.5° | 120.0° |
| C3 | O6 | C5 | 112.7° | 107.7° |
| O6 | C3 | C2 | 112.3° | 109.6° |
| O6 | C3 | H31 | 107.9° | 109.5° |
| O6 | C3 | H32 | 108.5° | 109.5° |
| O6 | C5 | C4 | 114.0° | 109.6° |
| O6 | C5 | H51 | 106.9° | 109.5° |
| O6 | C5 | H52 | 108.0° | 109.5° |
| C3 | C2 | H21 | 106.8° | 109.7° |
| C3 | C2 | H22 | 107.9° | 109.8° |
| C2 | C3 | H31 | 107.9° | 109.4° |
| C2 | C3 | H32 | 108.6° | 109.4° |
| H21 | C2 | H22 | 113.3° | 109.7° |
| H31 | C3 | H32 | 111.7° | 109.4° |
| C5 | C4 | H41 | 107.3° | 109.7° |
| C5 | C4 | H42 | 108.2° | 109.7° |
| C4 | C5 | H51 | 107.0° | 109.5° |
| C4 | C5 | H52 | 108.0° | 109.3° |
| H41 | C4 | H42 | 112.6° | 109.8° |
| H51 | C5 | H52 | 113.1° | 109.4° |
| O1 | C1 | N | 119.6° | 120.0° |
| C1 | N | CA | 119.5° | 120.0° |
| C1 | N | HN | 120.2° | 120.0° |
| CA | N | HN | 120.2° | 120.0° |
| N | CA | C | 107.2° | 109.5° |
| N | CA | C03 | 111.1° | 109.5° |
| N | CA | HA | 109.9° | 109.5° |
| C | CA | C03 | 109.4° | 109.4° |
| C | CA | HA | 111.6° | 109.5° |
| CA | C | O | 120.0° | 120.0° |
| CA | C | N2 | 117.1° | 120.0° |
| C03 | CA | HA | 107.6° | 109.5° |
| CA | C03 | S04 | 114.5° | 109.5° |
| CA | C03 | H031 | 106.7° | 109.5° |
| CA | C03 | H032 | 107.8° | 109.5° |
| O | C | N2 | 122.4° | 120.0° |
| C | N2 | CA2 | 120.0° | 120.0° |
| C | N2 | HN2 | 120.0° | 120.0° |
| S04 | C03 | H031 | 106.6° | 109.5° |
| S04 | C03 | H032 | 107.8° | 109.5° |
| C03 | S04 | C09 | 99.6° | 99.4° |
| C03 | S04 | O05 | 108.2° | 109.0° |
| C03 | S04 | O06 | 108.5° | 109.0° |
| H031 | C03 | H032 | 113.5° | 109.4° |
| S04 | C09 | C12 | 109.8° | 109.5° |
| S04 | C09 | H091 | 109.3° | 109.4° |
| S04 | C09 | H092 | 109.4° | 109.5° |
| C09 | S04 | O05 | 109.2° | 109.0° |
| C09 | S04 | O06 | 108.2° | 109.0° |
| C12 | C09 | H091 | 109.3° | 109.5° |
| C12 | C09 | H092 | 109.4° | 109.5° |
| C09 | C12 | C16 | 126.0° | 126.2° |
| C09 | C12 | C13 | 125.3° | 126.2° |
| H091 | C09 | H092 | 109.8° | 109.5° |
| O05 | S04 | O06 | 121.1° | 119.6° |
| C16 | C12 | C13 | 106.6° | 107.6° |
| C12 | C16 | C18 | 126.1° | 110.3° |
| C12 | C16 | O15 | 107.7° | 105.2° |
| C12 | C16 | H16 | 120.1° | 110.3° |
| C12 | C13 | C17 | 125.7° | 124.4° |
| C12 | C13 | N14 | 107.6° | 111.2° |
| C18 | C16 | O15 | 125.8° | 110.3° |
| C18 | C16 | H16 | 36.6° | 110.3° |
| C16 | C18 | H181 | 109.4° | 109.5° |
| C16 | C18 | H182 | 109.5° | 109.5° |
| C16 | C18 | H183 | 109.5° | 109.5° |
| O15 | C16 | H16 | 121.2° | 110.3° |
| C16 | O15 | N14 | 108.0° | 106.2° |
| C17 | C13 | N14 | 125.8° | 124.5° |
| C13 | C17 | H171 | 109.5° | 109.5° |
| C13 | C17 | H172 | 109.4° | 109.5° |
| C13 | C17 | H173 | 109.5° | 109.5° |
| C13 | N14 | O15 | 108.0° | 109.8° |
| C13 | N14 | HN14 | 109.9° | 125.1° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| O15 | N14 | HN14 | 110.0° | 125.1° |
| CA2 | N2 | HN2 | 120.0° | 120.0° |
| N2 | CA2 | CB2 | 110.2° | 109.5° |
| N2 | CA2 | CT | 111.2° | 109.5° |
| N2 | CA2 | HA2 | 108.3° | 109.4° |
| CB2 | CA2 | CT | 111.1° | 109.5° |
| CB2 | CA2 | HA2 | 108.5° | 109.5° |
| CA2 | CB2 | CB8 | 112.6° | 109.5° |
| CA2 | CB2 | HB21 | 107.7° | 109.4° |
| CA2 | CB2 | HB22 | 108.4° | 109.5° |
| CT | CA2 | HA2 | 107.4° | 109.5° |
| CA2 | CT | C7A | 110.6° | 109.5° |
| CA2 | CT | HT1 | 108.8° | 109.4° |
| CA2 | CT | HT2 | 109.1° | 109.4° |
| CB8 | CB2 | HB21 | 107.7° | 109.5° |
| CB8 | CB2 | HB22 | 108.4° | 109.5° |
| CB2 | CB8 | CG2 | 113.0° | 109.5° |
| CB2 | CB8 | HB81 | 107.5° | 109.5° |
| CB2 | CB8 | HB82 | 108.3° | 109.5° |
| HB21 | CB2 | HB22 | 112.0° | 109.4° |
| CD1 | CG2 | CD2 | 119.7° | 120.0° |
| CD1 | CG2 | CB8 | 120.2° | 120.0° |
| CG2 | CD1 | CE1 | 119.9° | 120.0° |
| CG2 | CD1 | HD1 | 120.1° | 120.0° |
| CD2 | CG2 | CB8 | 120.1° | 120.0° |
| CG2 | CD2 | CE2 | 120.0° | 120.0° |
| CG2 | CD2 | HD2 | 120.0° | 120.0° |
| CG2 | CB8 | HB81 | 107.5° | 109.5° |
| CG2 | CB8 | HB82 | 108.3° | 109.5° |
| CE1 | CD1 | HD1 | 120.0° | 120.0° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CD1 | CE1 | HE1 | 120.0° | 120.0° |
| CE2 | CD2 | HD2 | 120.0° | 120.0° |
| CD2 | CE2 | CZ | 120.0° | 120.0° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | CE2 | 120.4° | 120.0° |
| CE1 | CZ | HZ | 119.8° | 119.9° |
| CZ | CE2 | HE2 | 120.0° | 120.0° |
| CE2 | CZ | HZ | 119.8° | 120.0° |
| HB81 | CB8 | HB82 | 112.3° | 109.4° |
| CT | C7A | S1 | 127.4° | 109.5° |
| CT | C7A | H7A1 | 99.7° | 109.5° |
| CT | C7A | H7A2 | 103.9° | 109.5° |
| C7A | CT | HT1 | 108.8° | 109.5° |
| C7A | CT | HT2 | 109.1° | 109.5° |
| S1 | C7A | H7A1 | 99.7° | 109.4° |
| S1 | C7A | H7A2 | 103.9° | 109.5° |
| C7A | S1 | C4A | 107.1° | 103.2° |
| C7A | S1 | O1A | 107.8° | 111.6° |
| C7A | S1 | O2 | 110.6° | 111.6° |
| H7A1 | C7A | H7A2 | 124.9° | 109.4° |
| HT1 | CT | HT2 | 110.4° | 109.5° |
| C3A | C4A | C5A | 118.4° | 120.0° |
| C3A | C4A | S1 | 121.0° | 120.0° |
| C4A | C3A | C2A | 120.9° | 120.0° |
| C4A | C3A | H3A | 119.5° | 120.0° |
| C5A | C4A | S1 | 120.1° | 120.0° |
| C4A | C5A | C6A | 120.5° | 120.0° |
| C4A | C5A | H5A | 119.8° | 119.9° |
| C4A | S1 | O1A | 106.7° | 102.8° |
| C4A | S1 | O2 | 105.8° | 102.8° |
| C2A | C1A | C6A | 120.0° | 120.0° |
| C2A | C1A | H1A | 120.0° | 120.0° |
| C1A | C2A | C3A | 120.0° | 120.0° |
| C1A | C2A | H2A | 120.0° | 120.0° |
| C6A | C1A | H1A | 120.0° | 120.0° |
| C1A | C6A | C5A | 120.1° | 120.0° |
| C1A | C6A | H6A | 119.9° | 119.9° |
| C3A | C2A | H2A | 120.0° | 120.0° |
| C2A | C3A | H3A | 119.5° | 120.0° |
| C6A | C5A | H5A | 119.8° | 120.0° |
| C5A | C6A | H6A | 119.9° | 120.0° |
| O1A | S1 | O2 | 118.3° | 122.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N3 | C4 | C1 | 174.4° | 179.7° |
| N3 | C2 | C3 | O6 | 49.0° | 55.8° |
| N3 | C2 | C3 | H21 | 117.9° | 119.7° |
| N3 | C2 | C3 | H22 | 120.0° | 119.7° |
| N3 | C2 | H21 | H22 | 118.7° | 120.6° |
| N3 | C2 | C3 | H31 | 167.8° | 175.9° |
| N3 | C2 | C3 | H32 | 71.0° | 64.2° |
| C2 | N3 | C4 | C5 | 38.3° | 46.8° |
| C2 | N3 | C4 | H41 | 80.0° | 166.6° |
| C2 | N3 | C4 | H42 | 158.3° | 72.9° |
| C2 | N3 | C1 | O1 | 10.5° | 173.9° |
| C2 | N3 | C1 | N | 174.9° | 6.1° |
| N3 | C4 | C5 | O6 | 46.5° | 55.6° |
| C4 | N3 | C2 | C3 | 39.9° | 46.8° |
| C4 | N3 | C2 | H21 | 157.8° | 72.8° |
| C4 | N3 | C2 | H22 | 80.1° | 166.5° |
| N3 | C4 | C5 | H41 | 118.3° | 119.9° |
| N3 | C4 | C5 | H42 | 120.0° | 119.4° |
| N3 | C4 | H41 | H42 | 118.9° | 120.3° |
| N3 | C4 | C5 | H51 | 71.5° | 175.7° |
| N3 | C4 | C5 | H52 | 166.5° | 64.4° |
| C4 | N3 | C1 | O1 | 175.5° | 5.8° |
| C4 | N3 | C1 | N | 1.0° | 174.2° |
| C1 | N3 | C2 | C3 | 134.5° | 132.9° |
| C1 | N3 | C2 | H21 | 16.7° | 107.5° |
| C1 | N3 | C2 | H22 | 105.5° | 13.2° |
| C1 | N3 | C4 | C5 | 136.1° | 132.9° |
| C1 | N3 | C4 | H41 | 105.7° | 13.1° |
| C1 | N3 | C4 | H42 | 16.1° | 107.4° |
| N3 | C1 | O1 | N | 174.6° | 179.9° |
| N3 | C1 | N | CA | 178.7° | 174.8° |
| N3 | C1 | N | HN | 1.3° | 5.2° |
| O6 | C3 | C2 | H31 | 118.8° | 120.0° |
| O6 | C3 | C2 | H32 | 120.0° | 120.0° |
| O6 | C3 | C2 | H21 | 166.9° | 63.8° |
| O6 | C3 | C2 | H22 | 71.0° | 175.5° |
| O6 | C3 | H31 | H32 | 119.2° | 120.0° |
| C3 | O6 | C5 | C4 | 56.4° | 68.7° |
| C3 | O6 | C5 | H51 | 61.6° | 171.2° |
| C3 | O6 | C5 | H52 | 176.4° | 51.2° |
| C5 | O6 | C3 | C2 | 56.9° | 68.8° |
| C5 | O6 | C3 | H31 | 175.6° | 171.2° |
| C5 | O6 | C3 | H32 | 63.1° | 51.2° |
| O6 | C5 | C4 | H51 | 118.0° | 120.1° |
| O6 | C5 | C4 | H52 | 120.0° | 120.0° |
| O6 | C5 | C4 | H41 | 71.8° | 175.5° |
| O6 | C5 | C4 | H42 | 166.4° | 63.8° |
| O6 | C5 | H51 | H52 | 118.7° | 120.0° |
| C3 | C2 | H21 | H22 | 118.7° | 120.7° |
| C2 | C3 | H31 | H32 | 119.2° | 119.9° |
| H21 | C2 | C3 | H31 | 74.4° | 56.2° |
| H21 | C2 | C3 | H32 | 46.9° | 176.1° |
| H22 | C2 | C3 | H31 | 47.8° | 64.4° |
| H22 | C2 | C3 | H32 | 169.0° | 55.5° |
| C5 | C4 | H41 | H42 | 118.9° | 120.6° |
| C4 | C5 | H51 | H52 | 118.8° | 119.8° |
| H41 | C4 | C5 | H51 | 170.2° | 64.4° |
| H41 | C4 | C5 | H52 | 48.2° | 55.5° |
| H42 | C4 | C5 | H51 | 48.5° | 56.3° |
| H42 | C4 | C5 | H52 | 73.6° | 176.2° |
| O1 | C1 | N | CA | 6.8° | 5.3° |
| O1 | C1 | N | HN | 173.2° | 174.7° |
| C1 | N | CA | HN | 180.0° | 180.0° |
| C1 | N | CA | C | 73.2° | 60.0° |
| C1 | N | CA | C03 | 167.3° | 60.0° |
| C1 | N | CA | HA | 48.2° | 180.0° |
| N | CA | C | C03 | 120.6° | 120.0° |
| N | CA | C | HA | 120.4° | 120.0° |
| N | CA | C03 | HA | 120.4° | 120.0° |
| N | CA | C | O | 42.0° | 19.9° |
| N | CA | C | N2 | 129.7° | 160.0° |
| N | CA | C03 | S04 | 72.9° | 60.0° |
| N | CA | C03 | H031 | 169.3° | 180.0° |
| N | CA | C03 | H032 | 47.1° | 60.0° |
| HN | N | CA | C | 106.8° | 120.0° |
| HN | N | CA | C03 | 12.7° | 120.0° |
| HN | N | CA | HA | 131.8° | 0.0° |
| C | CA | C03 | HA | 121.4° | 120.0° |
| CA | C | O | N2 | 171.3° | 179.9° |
| C | CA | C03 | S04 | 168.9° | 180.0° |
| C | CA | C03 | H031 | 51.2° | 60.0° |
| C | CA | C03 | H032 | 71.1° | 60.0° |
| CA | C | N2 | CA2 | 173.7° | 180.0° |
| CA | C | N2 | HN2 | 6.3° | 0.1° |
| C03 | CA | C | O | 78.6° | 100.0° |
| C03 | CA | C | N2 | 109.7° | 80.0° |
| CA | C03 | S04 | H031 | 117.8° | 120.0° |
| CA | C03 | S04 | H032 | 120.0° | 120.0° |
| CA | C03 | H031 | H032 | 118.6° | 120.0° |
| CA | C03 | S04 | C09 | 82.3° | 180.0° |
| CA | C03 | S04 | O05 | 31.7° | 66.1° |
| CA | C03 | S04 | O06 | 164.8° | 66.0° |
| HA | CA | C | O | 162.4° | 140.0° |
| HA | CA | C | N2 | 9.3° | 40.0° |
| HA | CA | C03 | S04 | 47.5° | 60.0° |
| HA | CA | C03 | H031 | 70.3° | 60.0° |
| HA | CA | C03 | H032 | 167.5° | 180.0° |
| O | C | N2 | CA2 | 14.7° | 0.0° |
| O | C | N2 | HN2 | 165.3° | 180.0° |
| C | N2 | CA2 | HN2 | 180.0° | 180.0° |
| C | N2 | CA2 | CB2 | 127.7° | 85.0° |
| C | N2 | CA2 | CT | 108.6° | 155.0° |
| C | N2 | CA2 | HA2 | 9.1° | 35.0° |
| S04 | C03 | H031 | H032 | 118.6° | 120.0° |
| C03 | S04 | C09 | O05 | 113.2° | 113.9° |
| C03 | S04 | C09 | O06 | 113.2° | 113.9° |
| C03 | S04 | C09 | C12 | 168.7° | 180.0° |
| C03 | S04 | C09 | H091 | 48.9° | 60.0° |
| C03 | S04 | C09 | H092 | 71.3° | 60.0° |
| C03 | S04 | O05 | O06 | 126.0° | 126.2° |
| H031 | C03 | S04 | C09 | 160.0° | 60.0° |
| H031 | C03 | S04 | O05 | 86.1° | 173.9° |
| H031 | C03 | S04 | O06 | 47.0° | 54.0° |
| H032 | C03 | S04 | C09 | 37.8° | 60.0° |
| H032 | C03 | S04 | O05 | 151.7° | 54.0° |
| H032 | C03 | S04 | O06 | 75.2° | 173.9° |
| S04 | C09 | C12 | H091 | 119.8° | 120.0° |
| S04 | C09 | C12 | H092 | 120.0° | 120.0° |
| S04 | C09 | H091 | H092 | 119.9° | 119.9° |
| C09 | S04 | O05 | O06 | 126.6° | 126.2° |
| S04 | C09 | C12 | C16 | 70.0° | 75.1° |
| S04 | C09 | C12 | C13 | 91.4° | 105.0° |
| C12 | C09 | H091 | H092 | 119.9° | 120.0° |
| C12 | C09 | S04 | O05 | 55.5° | 66.0° |
| C12 | C09 | S04 | O06 | 78.1° | 66.1° |
| C09 | C12 | C16 | C13 | 164.2° | 179.9° |
| C09 | C12 | C16 | C18 | 13.9° | 61.0° |
| C09 | C12 | C16 | O15 | 173.9° | 180.0° |
| C09 | C12 | C16 | H16 | 29.6° | 61.0° |
| C09 | C12 | C13 | C17 | 4.0° | 0.1° |
| C09 | C12 | C13 | N14 | 165.6° | 180.0° |
| H091 | C09 | S04 | O05 | 64.3° | 173.9° |
| H091 | C09 | S04 | O06 | 162.1° | 54.0° |
| H091 | C09 | C12 | C16 | 170.1° | 44.9° |
| H091 | C09 | C12 | C13 | 28.5° | 135.0° |
| H092 | C09 | S04 | O05 | 175.5° | 54.0° |
| H092 | C09 | S04 | O06 | 41.9° | 173.9° |
| H092 | C09 | C12 | C16 | 50.0° | 164.9° |
| H092 | C09 | C12 | C13 | 148.6° | 15.0° |
| C12 | C16 | C18 | O15 | 170.9° | 115.8° |
| C12 | C16 | C18 | H16 | 93.4° | 122.1° |
| C12 | C16 | O15 | H16 | 143.8° | 118.9° |
| C16 | C12 | C13 | C17 | 168.4° | 180.0° |
| C16 | C12 | C13 | N14 | 1.2° | 0.1° |
| C12 | C16 | C18 | H181 | 56.8° | 58.6° |
| C12 | C16 | C18 | H182 | 176.8° | 61.3° |
| C12 | C16 | C18 | H183 | 63.1° | 178.6° |
| C12 | C16 | O15 | N14 | 14.8° | 0.1° |
| C13 | C12 | C16 | C18 | 178.2° | 118.9° |
| C13 | C12 | C16 | O15 | 9.6° | 0.1° |
| C13 | C12 | C16 | H16 | 134.7° | 119.0° |
| C12 | C13 | C17 | N14 | 167.7° | 179.9° |
| C12 | C13 | C17 | H171 | 102.4° | 179.9° |
| C12 | C13 | C17 | H172 | 17.6° | 59.9° |
| C12 | C13 | C17 | H173 | 137.6° | 60.2° |
| C12 | C13 | N14 | O15 | 8.0° | 0.0° |
| C12 | C13 | N14 | HN14 | 112.0° | 179.9° |
| C18 | C16 | O15 | H16 | 43.9° | 122.1° |
| C16 | C18 | H181 | H182 | 120.0° | 120.0° |
| C16 | C18 | H181 | H183 | 120.0° | 120.0° |
| C16 | C18 | H182 | H183 | 120.0° | 120.1° |
| C18 | C16 | O15 | N14 | 172.9° | 118.9° |
| C16 | O15 | N14 | C13 | 14.0° | 0.0° |
| O15 | C16 | C18 | H181 | 114.0° | 57.2° |
| O15 | C16 | C18 | H182 | 5.9° | 177.2° |
| O15 | C16 | C18 | H183 | 126.0° | 62.8° |
| C16 | O15 | N14 | HN14 | 106.0° | 179.9° |
| H16 | C16 | C18 | H181 | 150.3° | 179.3° |
| H16 | C16 | C18 | H182 | 89.8° | 60.7° |
| H16 | C16 | C18 | H183 | 30.3° | 59.4° |
| H16 | C16 | O15 | N14 | 129.0° | 119.0° |
| C13 | C17 | H171 | H172 | 120.0° | 120.1° |
| C13 | C17 | H171 | H173 | 120.0° | 119.9° |
| C13 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C13 | N14 | O15 | 177.6° | 179.9° |
| C17 | C13 | N14 | HN14 | 57.6° | 0.1° |
| N14 | C13 | C17 | H171 | 89.9° | 0.0° |
| N14 | C13 | C17 | H172 | 150.1° | 120.0° |
| N14 | C13 | C17 | H173 | 30.1° | 119.9° |
| C13 | N14 | O15 | HN14 | 120.0° | 179.9° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| N2 | CA2 | CB2 | CT | 123.7° | 120.0° |
| N2 | CA2 | CB2 | HA2 | 118.4° | 120.0° |
| N2 | CA2 | CT | HA2 | 118.3° | 120.0° |
| N2 | CA2 | CB2 | CB8 | 61.2° | 64.9° |
| N2 | CA2 | CB2 | HB21 | 179.8° | 55.1° |
| N2 | CA2 | CB2 | HB22 | 58.9° | 175.0° |
| N2 | CA2 | CT | C7A | 70.8° | 65.0° |
| N2 | CA2 | CT | HT1 | 169.7° | 175.0° |
| N2 | CA2 | CT | HT2 | 49.2° | 55.0° |
| HN2 | N2 | CA2 | CB2 | 52.3° | 95.0° |
| HN2 | N2 | CA2 | CT | 71.3° | 25.0° |
| HN2 | N2 | CA2 | HA2 | 170.9° | 145.0° |
| CB2 | CA2 | CT | HA2 | 118.5° | 120.0° |
| CA2 | CB2 | CB8 | HB21 | 118.6° | 120.0° |
| CA2 | CB2 | CB8 | HB22 | 120.0° | 120.1° |
| CA2 | CB2 | HB21 | HB22 | 119.1° | 119.9° |
| CA2 | CB2 | CB8 | CG2 | 178.7° | 180.0° |
| CA2 | CB2 | CB8 | HB81 | 62.8° | 60.0° |
| CA2 | CB2 | CB8 | HB82 | 58.7° | 60.0° |
| CB2 | CA2 | CT | C7A | 52.4° | 175.0° |
| CB2 | CA2 | CT | HT1 | 67.1° | 55.0° |
| CB2 | CA2 | CT | HT2 | 172.4° | 65.0° |
| CT | CA2 | CB2 | CB8 | 175.1° | 175.0° |
| CT | CA2 | CB2 | HB21 | 56.5° | 65.0° |
| CT | CA2 | CB2 | HB22 | 64.9° | 54.9° |
| CA2 | CT | C7A | HT1 | 119.5° | 120.0° |
| CA2 | CT | C7A | HT2 | 120.0° | 120.0° |
| CA2 | CT | C7A | S1 | 121.7° | 180.0° |
| CA2 | CT | C7A | H7A1 | 128.1° | 60.0° |
| CA2 | CT | C7A | H7A2 | 1.7° | 60.0° |
| CA2 | CT | HT1 | HT2 | 119.7° | 119.9° |
| HA2 | CA2 | CB2 | CB8 | 57.3° | 55.0° |
| HA2 | CA2 | CB2 | HB21 | 61.4° | 175.0° |
| HA2 | CA2 | CB2 | HB22 | 177.3° | 65.1° |
| HA2 | CA2 | CT | C7A | 170.9° | 55.0° |
| HA2 | CA2 | CT | HT1 | 51.4° | 65.0° |
| HA2 | CA2 | CT | HT2 | 69.1° | 175.0° |
| CB8 | CB2 | HB21 | HB22 | 119.1° | 120.0° |
| CB2 | CB8 | CG2 | CD1 | 73.2° | 90.0° |
| CB2 | CB8 | CG2 | CD2 | 106.2° | 90.3° |
| CB2 | CB8 | CG2 | HB81 | 118.5° | 120.0° |
| CB2 | CB8 | CG2 | HB82 | 120.0° | 120.1° |
| CB2 | CB8 | HB81 | HB82 | 119.0° | 120.0° |
| HB21 | CB2 | CB8 | CG2 | 60.1° | 60.0° |
| HB21 | CB2 | CB8 | HB81 | 178.6° | NaN° |
| HB21 | CB2 | CB8 | HB82 | 59.9° | 60.0° |
| HB22 | CB2 | CB8 | CG2 | 61.2° | 59.9° |
| HB22 | CB2 | CB8 | HB81 | 57.2° | 60.0° |
| HB22 | CB2 | CB8 | HB82 | 178.8° | 180.0° |
| CD1 | CG2 | CD2 | CB8 | 179.5° | 179.7° |
| CG2 | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG2 | CD2 | CE2 | 0.0° | 0.5° |
| CD1 | CG2 | CD2 | HD2 | 180.0° | 179.9° |
| CG2 | CD1 | CE1 | CZ | 0.0° | 0.0° |
| CG2 | CD1 | CE1 | HE1 | 180.0° | 179.9° |
| CD1 | CG2 | CB8 | HB81 | 168.3° | 30.0° |
| CD1 | CG2 | CB8 | HB82 | 46.8° | 150.0° |
| CD2 | CG2 | CD1 | CE1 | 0.0° | 0.3° |
| CD2 | CG2 | CD1 | HD1 | 179.9° | 179.7° |
| CG2 | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG2 | CD2 | CE2 | CZ | 0.1° | 0.5° |
| CG2 | CD2 | CE2 | HE2 | 179.9° | 179.7° |
| CD2 | CG2 | CB8 | HB81 | 12.2° | 149.7° |
| CD2 | CG2 | CB8 | HB82 | 133.8° | 29.8° |
| CB8 | CG2 | CD1 | CE1 | 179.5° | 180.0° |
| CB8 | CG2 | CD1 | HD1 | 0.5° | 0.0° |
| CB8 | CG2 | CD2 | CE2 | 179.5° | 179.8° |
| CB8 | CG2 | CD2 | HD2 | 0.5° | 0.2° |
| CG2 | CB8 | HB81 | HB82 | 119.0° | 120.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.0° |
| CD1 | CE1 | CZ | HZ | 180.0° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 180.0° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.0° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.8° |
| CD2 | CE2 | CZ | HZ | 179.9° | 179.9° |
| HD2 | CD2 | CE2 | CZ | 179.9° | 179.9° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.1° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.9° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 179.9° | 179.9° |
| HE1 | CE1 | CZ | HZ | 0.0° | 0.0° |
| HE2 | CE2 | CZ | HZ | 0.1° | 0.1° |
| CT | C7A | S1 | H7A1 | 110.2° | 120.0° |
| CT | C7A | S1 | H7A2 | 120.0° | 120.0° |
| CT | C7A | H7A1 | H7A2 | 114.6° | 120.0° |
| C7A | CT | HT1 | HT2 | 119.7° | 120.1° |
| CT | C7A | S1 | C4A | 164.3° | 180.0° |
| CT | C7A | S1 | O1A | 81.3° | 70.3° |
| CT | C7A | S1 | O2 | 49.4° | 70.3° |
| S1 | C7A | H7A1 | H7A2 | 114.6° | 120.0° |
| S1 | C7A | CT | HT1 | 2.2° | 60.1° |
| S1 | C7A | CT | HT2 | 118.3° | 60.0° |
| C7A | S1 | C4A | C3A | 138.5° | 90.0° |
| C7A | S1 | C4A | C5A | 49.3° | 90.3° |
| C7A | S1 | C4A | O1A | 115.2° | 116.2° |
| C7A | S1 | C4A | O2 | 118.0° | 116.2° |
| C7A | S1 | O1A | O2 | 126.3° | 135.8° |
| H7A1 | C7A | CT | HT1 | 112.4° | 180.0° |
| H7A1 | C7A | CT | HT2 | 8.1° | 60.0° |
| H7A1 | C7A | S1 | C4A | 85.5° | 60.0° |
| H7A1 | C7A | S1 | O1A | 28.9° | 169.7° |
| H7A1 | C7A | S1 | O2 | 159.6° | 49.8° |
| H7A2 | C7A | CT | HT1 | 117.8° | 60.0° |
| H7A2 | C7A | CT | HT2 | 121.7° | 179.9° |
| H7A2 | C7A | S1 | C4A | 44.3° | 60.0° |
| H7A2 | C7A | S1 | O1A | 158.7° | 49.8° |
| H7A2 | C7A | S1 | O2 | 70.6° | 169.7° |
| C3A | C4A | C5A | S1 | 172.4° | 179.7° |
| C4A | C3A | C2A | C1A | 0.2° | 0.0° |
| C4A | C3A | C2A | H3A | 180.0° | 179.9° |
| C4A | C3A | C2A | H2A | 179.8° | 179.9° |
| C3A | C4A | C5A | C6A | 0.1° | 0.5° |
| C3A | C4A | C5A | H5A | 179.9° | 180.0° |
| C3A | C4A | S1 | O1A | 23.3° | 26.1° |
| C3A | C4A | S1 | O2 | 103.5° | 153.8° |
| C4A | C5A | C6A | C1A | 0.2° | 0.4° |
| C5A | C4A | C3A | C2A | 0.2° | 0.3° |
| C5A | C4A | C3A | H3A | 179.8° | 179.8° |
| C4A | C5A | C6A | H5A | 180.0° | 179.6° |
| C4A | C5A | C6A | H6A | 179.7° | 179.8° |
| C5A | C4A | S1 | O1A | 164.5° | 153.6° |
| C5A | C4A | S1 | O2 | 68.7° | 25.9° |
| S1 | C4A | C3A | C2A | 172.5° | 180.0° |
| S1 | C4A | C3A | H3A | 7.5° | 0.1° |
| S1 | C4A | C5A | C6A | 172.3° | 179.8° |
| S1 | C4A | C5A | H5A | 7.7° | 0.3° |
| C4A | S1 | O1A | O2 | 119.0° | 114.3° |
| C2A | C1A | C6A | H1A | 180.0° | 180.0° |
| C1A | C2A | C3A | H2A | 180.0° | 180.0° |
| C1A | C2A | C3A | H3A | 179.8° | 179.9° |
| C2A | C1A | C6A | C5A | 0.2° | 0.2° |
| C2A | C1A | C6A | H6A | 179.8° | 180.0° |
| C6A | C1A | C2A | C3A | 0.1° | 0.0° |
| C6A | C1A | C2A | H2A | 180.0° | 180.0° |
| C1A | C6A | C5A | H6A | 180.0° | 179.8° |
| C1A | C6A | C5A | H5A | 179.7° | 180.0° |
| H1A | C1A | C2A | C3A | 180.0° | 180.0° |
| H1A | C1A | C2A | H2A | 0.0° | 0.0° |
| H1A | C1A | C6A | C5A | 179.8° | 179.8° |
| H1A | C1A | C6A | H6A | 0.2° | 0.0° |
| H2A | C2A | C3A | H3A | 0.2° | 0.0° |
| H5A | C5A | C6A | H6A | 0.3° | 0.2° |
