TXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.51Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.28Å | |
| C | OXT | sing | 1.34Å | 1.24Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| N | CA | sing | 1.46Å | 1.45Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| O3P | P | doub | 1.48Å | 1.54Å | |
| O1P | P | sing | 1.61Å | 1.50Å | |
| O4P | P | sing | 1.61Å | 1.60Å | |
| P | O2P | sing | 1.61Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| S6 | C6 | sing | 1.81Å | 1.78Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| S6 | HS6 | sing | 1.35Å | 1.30Å | |
| CB | CA | sing | 1.53Å | 1.56Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.53Å | 1.55Å | |
| O4P | CB | sing | 1.43Å | 1.47Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| CG | HGB | sing | 1.09Å | 1.10Å | |
| O1P | HO1P | sing | 0.97Å | 0.95Å | |
| O2P | HO2P | sing | 0.97Å | 0.95Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | O | 116.5° | 120.0° |
| CA | C | OXT | 118.9° | 120.0° |
| C | CA | N | 113.4° | 109.5° |
| C | CA | CB | 106.5° | 109.5° |
| C | CA | HA | 110.4° | 109.4° |
| O | C | OXT | 124.3° | 120.0° |
| C | OXT | HOXT | 109.5° | 117.1° |
| C1 | N | CA | 125.7° | 120.1° |
| C1 | N | HN | 117.1° | 120.0° |
| N | C1 | C2 | 113.0° | 120.0° |
| N | C1 | O1 | 121.4° | 120.0° |
| CA | N | HN | 117.1° | 120.0° |
| N | CA | CB | 113.5° | 109.5° |
| N | CA | HA | 102.9° | 109.4° |
| O3P | P | O1P | 114.0° | 109.4° |
| O3P | P | O4P | 106.4° | 109.5° |
| O3P | P | O2P | 112.6° | 109.5° |
| O1P | P | O4P | 100.7° | 109.5° |
| O1P | P | O2P | 115.1° | 109.5° |
| P | O1P | HO1P | 109.5° | 114.0° |
| O4P | P | O2P | 106.6° | 109.5° |
| P | O4P | CB | 120.9° | 123.0° |
| P | O2P | HO2P | 109.5° | 113.9° |
| C2 | C1 | O1 | 125.2° | 120.0° |
| C1 | C2 | C3 | 113.8° | 109.5° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| C1 | C2 | H2A | 108.1° | 109.5° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C3 | C2 | H2A | 108.1° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| C2 | C3 | H3A | 109.3° | 109.4° |
| H2 | C2 | H2A | 110.8° | 109.4° |
| C4 | C3 | H3 | 109.3° | 109.5° |
| C4 | C3 | H3A | 109.3° | 109.5° |
| C3 | C4 | C5 | 119.4° | 109.5° |
| C3 | C4 | H4 | 106.3° | 109.5° |
| C3 | C4 | H4A | 106.3° | 109.5° |
| H3 | C3 | H3A | 109.7° | 109.5° |
| C5 | C4 | H4 | 106.3° | 109.5° |
| C5 | C4 | H4A | 106.3° | 109.5° |
| C4 | C5 | C6 | 114.2° | 109.5° |
| C4 | C5 | H5 | 107.9° | 109.4° |
| C4 | C5 | H5A | 107.9° | 109.4° |
| H4 | C4 | H4A | 112.5° | 109.4° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| C6 | C5 | H5A | 107.9° | 109.5° |
| C5 | C6 | S6 | 111.5° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C5 | C6 | H6A | 108.8° | 109.4° |
| H5 | C5 | H5A | 110.9° | 109.5° |
| S6 | C6 | H6 | 108.8° | 109.5° |
| S6 | C6 | H6A | 108.8° | 109.5° |
| C6 | S6 | HS6 | 102.0° | 103.0° |
| H6 | C6 | H6A | 110.2° | 109.5° |
| CB | CA | HA | 110.2° | 109.5° |
| CA | CB | CG | 112.3° | 109.5° |
| CA | CB | O4P | 105.9° | 109.5° |
| CA | CB | HB | 110.6° | 109.5° |
| CG | CB | O4P | 111.1° | 109.5° |
| CG | CB | HB | 105.2° | 109.4° |
| CB | CG | HG | 109.5° | 109.5° |
| CB | CG | HGA | 109.4° | 109.5° |
| CB | CG | HGB | 109.5° | 109.5° |
| O4P | CB | HB | 111.8° | 109.5° |
| HG | CG | HGA | 109.5° | 109.4° |
| HG | CG | HGB | 109.5° | 109.5° |
| HGA | CG | HGB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | O | OXT | 173.4° | 179.7° |
| C | CA | N | C1 | 132.0° | 84.9° |
| C | CA | N | CB | 121.7° | 120.0° |
| C | CA | N | HA | 119.2° | 119.9° |
| C | CA | N | HN | 47.9° | 95.1° |
| C | CA | CB | HA | 119.7° | 120.0° |
| C | CA | CB | CG | 178.1° | 175.0° |
| C | CA | CB | O4P | 56.7° | 55.0° |
| C | CA | CB | HB | 64.6° | 65.0° |
| CA | C | OXT | HOXT | 173.2° | 179.7° |
| O | C | CA | N | 21.7° | 0.3° |
| O | C | CA | CB | 103.8° | 119.7° |
| O | C | CA | HA | 136.6° | 120.3° |
| O | C | OXT | HOXT | 0.0° | 0.0° |
| OXT | C | CA | N | 152.0° | 179.9° |
| OXT | C | CA | CB | 82.4° | 60.0° |
| OXT | C | CA | HA | 37.2° | 60.0° |
| C1 | N | CA | HN | 180.0° | 180.0° |
| N | C1 | C2 | O1 | 172.9° | 179.9° |
| N | C1 | C2 | C3 | 141.4° | 180.0° |
| N | C1 | C2 | H2 | 21.4° | 60.0° |
| N | C1 | C2 | H2A | 98.6° | 59.9° |
| C1 | N | CA | CB | 106.3° | 155.0° |
| C1 | N | CA | HA | 12.8° | 35.0° |
| CA | N | C1 | C2 | 178.7° | 179.9° |
| CA | N | C1 | O1 | 8.1° | 0.0° |
| N | CA | CB | HA | 114.8° | 120.0° |
| N | CA | CB | CG | 52.7° | 55.0° |
| N | CA | CB | O4P | 68.8° | 65.0° |
| N | CA | CB | HB | 169.9° | 175.0° |
| HN | N | C1 | C2 | 1.3° | 0.0° |
| HN | N | C1 | O1 | 171.9° | 179.9° |
| HN | N | CA | CB | 73.8° | 24.9° |
| HN | N | CA | HA | 167.2° | 145.0° |
| O3P | P | O1P | O4P | 113.5° | 120.0° |
| O3P | P | O1P | O2P | 132.3° | 120.0° |
| O3P | P | O4P | O2P | 120.4° | 120.0° |
| O3P | P | O4P | CB | 71.8° | 55.0° |
| O3P | P | O1P | HO1P | 0.0° | 60.0° |
| O3P | P | O2P | HO2P | 0.0° | 180.0° |
| O1P | P | O4P | O2P | 120.4° | 120.0° |
| O1P | P | O4P | CB | 169.0° | 175.0° |
| O1P | P | O2P | HO2P | 133.0° | 60.0° |
| P | O4P | CB | CA | 143.4° | 120.0° |
| P | O4P | CB | CG | 94.3° | 120.0° |
| P | O4P | CB | HB | 23.0° | 0.0° |
| O4P | P | O1P | HO1P | 113.5° | 180.0° |
| O4P | P | O2P | HO2P | 116.4° | 60.1° |
| O2P | P | O4P | CB | 48.6° | 65.0° |
| O2P | P | O1P | HO1P | 132.3° | 60.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 118.3° | 120.0° |
| C1 | C2 | C3 | C4 | 168.5° | 179.9° |
| C1 | C2 | C3 | H3 | 48.5° | 60.0° |
| C1 | C2 | C3 | H3A | 71.5° | 60.0° |
| O1 | C1 | C2 | C3 | 45.7° | 0.0° |
| O1 | C1 | C2 | H2 | 165.6° | 120.1° |
| O1 | C1 | C2 | H2A | 74.4° | 120.0° |
| C3 | C2 | H2 | H2A | 118.2° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | H3A | 120.0° | 119.9° |
| C2 | C3 | H3 | H3A | 119.8° | 119.9° |
| C2 | C3 | C4 | C5 | 86.6° | 180.0° |
| C2 | C3 | C4 | H4 | 153.4° | 60.0° |
| C2 | C3 | C4 | H4A | 33.4° | 60.0° |
| H2 | C2 | C3 | C4 | 71.5° | 59.9° |
| H2 | C2 | C3 | H3 | 168.5° | 180.0° |
| H2 | C2 | C3 | H3A | 48.5° | 60.0° |
| H2A | C2 | C3 | C4 | 48.5° | 60.0° |
| H2A | C2 | C3 | H3 | 71.5° | 60.0° |
| H2A | C2 | C3 | H3A | 168.5° | 180.0° |
| C4 | C3 | H3 | H3A | 119.7° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 115.9° | 120.0° |
| C3 | C4 | C5 | C6 | 89.0° | 180.0° |
| C3 | C4 | C5 | H5 | 151.0° | 59.9° |
| C3 | C4 | C5 | H5A | 31.0° | 60.0° |
| H3 | C3 | C4 | C5 | 33.4° | 59.9° |
| H3 | C3 | C4 | H4 | 86.6° | 180.0° |
| H3 | C3 | C4 | H4A | 153.4° | 60.1° |
| H3A | C3 | C4 | C5 | 153.4° | 60.1° |
| H3A | C3 | C4 | H4 | 33.4° | 60.0° |
| H3A | C3 | C4 | H4A | 86.6° | 179.9° |
| C5 | C4 | H4 | H4A | 115.9° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 119.9° |
| C4 | C5 | H5 | H5A | 118.0° | 119.9° |
| C4 | C5 | C6 | S6 | 168.9° | 180.0° |
| C4 | C5 | C6 | H6 | 48.9° | 59.9° |
| C4 | C5 | C6 | H6A | 71.1° | 60.0° |
| H4 | C4 | C5 | C6 | 31.0° | 59.9° |
| H4 | C4 | C5 | H5 | 89.0° | 180.0° |
| H4 | C4 | C5 | H5A | 151.0° | 60.0° |
| H4A | C4 | C5 | C6 | 151.0° | 60.0° |
| H4A | C4 | C5 | H5 | 31.0° | 60.1° |
| H4A | C4 | C5 | H5A | 89.0° | 180.0° |
| C6 | C5 | H5 | H5A | 118.0° | 120.0° |
| C5 | C6 | S6 | H6 | 120.0° | 120.0° |
| C5 | C6 | S6 | H6A | 120.0° | 119.9° |
| C5 | C6 | H6 | H6A | 119.2° | 120.0° |
| C5 | C6 | S6 | HS6 | 180.0° | 179.9° |
| H5 | C5 | C6 | S6 | 71.1° | 60.0° |
| H5 | C5 | C6 | H6 | 168.9° | 180.0° |
| H5 | C5 | C6 | H6A | 48.9° | 60.0° |
| H5A | C5 | C6 | S6 | 48.9° | 60.1° |
| H5A | C5 | C6 | H6 | 71.1° | 60.0° |
| H5A | C5 | C6 | H6A | 168.9° | 180.0° |
| S6 | C6 | H6 | H6A | 119.1° | 120.0° |
| H6 | C6 | S6 | HS6 | 60.0° | 60.0° |
| H6A | C6 | S6 | HS6 | 60.0° | 60.0° |
| CA | CB | CG | O4P | 118.4° | 120.1° |
| CA | CB | CG | HB | 120.4° | 120.0° |
| CA | CB | O4P | HB | 120.5° | 120.0° |
| CA | CB | CG | HG | 180.0° | 60.0° |
| CA | CB | CG | HGA | 60.0° | 180.0° |
| CA | CB | CG | HGB | 60.0° | 60.0° |
| HA | CA | CB | CG | 62.1° | 65.0° |
| HA | CA | CB | O4P | 176.4° | 175.0° |
| HA | CA | CB | HB | 55.1° | 54.9° |
| CG | CB | O4P | HB | 117.3° | 119.9° |
| CB | CG | HG | HGA | 120.0° | 120.0° |
| CB | CG | HG | HGB | 120.0° | 120.0° |
| CB | CG | HGA | HGB | 120.0° | 120.0° |
| O4P | CB | CG | HG | 61.6° | 60.0° |
| O4P | CB | CG | HGA | 178.4° | 60.0° |
| O4P | CB | CG | HGB | 58.4° | 180.0° |
| HB | CB | CG | HG | 59.6° | 180.0° |
| HB | CB | CG | HGA | 60.4° | 60.0° |
| HB | CB | CG | HGB | 179.6° | 60.0° |
| HG | CG | HGA | HGB | 120.0° | 120.0° |
