G03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAV | PAT | doub | 1.48Å | 1.51Å | |
| NAY | CAX | sing | 1.32Å | 1.42Å | Aromatic |
| NAY | CAB | doub | 1.32Å | 1.33Å | Aromatic |
| CAX | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| OAS | PAT | sing | 1.61Å | 1.60Å | |
| OAS | CAR | sing | 1.43Å | 1.37Å | |
| CAA | CAB | sing | 1.51Å | 1.51Å | |
| OAW | PAT | sing | 1.61Å | 1.50Å | |
| CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| PAT | OAU | sing | 1.61Å | 1.55Å | |
| CAQ | CAR | sing | 1.51Å | 1.45Å | |
| CAQ | CAE | sing | 1.39Å | 1.42Å | Aromatic |
| CAC | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | OAD | sing | 1.36Å | 1.34Å | |
| CAE | CAF | sing | 1.51Å | 1.40Å | |
| CAF | N | sing | 1.47Å | 1.46Å | |
| CE | SD | sing | 1.81Å | 1.80Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CB | CG | sing | 1.53Å | 1.55Å | |
| SD | CG | sing | 1.81Å | 1.83Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OAN | sing | 1.34Å | 1.36Å | |
| OAN | CAO | sing | 1.45Å | 1.45Å | |
| OAU | H1 | sing | 0.97Å | 0.95Å | |
| OAW | H2 | sing | 0.97Å | 0.95Å | |
| CAR | H3 | sing | 1.09Å | 1.10Å | |
| CAR | H4 | sing | 1.09Å | 1.10Å | |
| CAX | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| OAD | H9 | sing | 0.97Å | 0.95Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CB | H15 | sing | 1.09Å | 1.10Å | |
| CB | H16 | sing | 1.09Å | 1.10Å | |
| CG | H17 | sing | 1.09Å | 1.10Å | |
| CG | H18 | sing | 1.09Å | 1.10Å | |
| CE | H19 | sing | 1.09Å | 1.10Å | |
| CE | H20 | sing | 1.09Å | 1.10Å | |
| CE | H21 | sing | 1.09Å | 1.10Å | |
| CAF | H22 | sing | 1.09Å | 1.10Å | |
| N | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAV | PAT | OAS | 103.1° | 109.5° |
| OAV | PAT | OAW | 114.3° | 109.5° |
| OAV | PAT | OAU | 112.3° | 109.5° |
| CAX | NAY | CAB | 121.3° | 121.8° |
| NAY | CAX | CAQ | 120.9° | 120.9° |
| NAY | CAX | H5 | 119.6° | 119.5° |
| NAY | CAB | CAA | 117.9° | 119.7° |
| NAY | CAB | CAC | 119.3° | 120.7° |
| CAX | CAQ | CAR | 116.9° | 120.4° |
| CAX | CAQ | CAE | 117.6° | 119.2° |
| CAQ | CAX | H5 | 119.6° | 119.6° |
| PAT | OAS | CAR | 119.9° | 123.0° |
| OAS | PAT | OAW | 110.2° | 109.4° |
| OAS | PAT | OAU | 106.1° | 109.4° |
| OAS | CAR | CAQ | 107.9° | 109.4° |
| OAS | CAR | H3 | 109.9° | 109.4° |
| OAS | CAR | H4 | 109.9° | 109.5° |
| CAA | CAB | CAC | 122.8° | 119.7° |
| CAB | CAA | H6 | 109.5° | 109.4° |
| CAB | CAA | H7 | 109.5° | 109.5° |
| CAB | CAA | H8 | 109.5° | 109.5° |
| OAW | PAT | OAU | 110.2° | 109.5° |
| PAT | OAW | H2 | 109.5° | 113.9° |
| CAB | CAC | CAE | 121.8° | 119.1° |
| CAB | CAC | OAD | 118.0° | 120.5° |
| PAT | OAU | H1 | 109.5° | 114.0° |
| CAR | CAQ | CAE | 125.4° | 120.4° |
| CAQ | CAR | H3 | 109.8° | 109.5° |
| CAQ | CAR | H4 | 109.9° | 109.5° |
| CAQ | CAE | CAC | 119.1° | 118.4° |
| CAQ | CAE | CAF | 120.9° | 120.8° |
| CAE | CAC | OAD | 120.1° | 120.4° |
| CAC | CAE | CAF | 120.0° | 120.8° |
| CAC | OAD | H9 | 109.5° | 114.0° |
| CAE | CAF | N | 118.9° | 109.4° |
| CAE | CAF | H10 | 107.1° | 109.5° |
| CAE | CAF | H22 | 107.1° | 109.5° |
| CAF | N | CA | 128.2° | 111.0° |
| N | CAF | H10 | 107.1° | 109.5° |
| N | CAF | H22 | 107.1° | 109.4° |
| CAF | N | H23 | 104.6° | 111.0° |
| CE | SD | CG | 106.5° | 103.0° |
| SD | CE | H19 | 109.5° | 109.5° |
| SD | CE | H20 | 109.5° | 109.5° |
| SD | CE | H21 | 109.5° | 109.5° |
| N | CA | CB | 113.9° | 109.5° |
| N | CA | C | 104.9° | 109.5° |
| N | CA | H11 | 109.9° | 109.5° |
| CA | N | H23 | 104.6° | 111.0° |
| CA | CB | CG | 105.8° | 109.5° |
| CB | CA | C | 109.9° | 109.4° |
| CB | CA | H11 | 108.9° | 109.4° |
| CA | CB | H15 | 110.4° | 109.4° |
| CA | CB | H16 | 110.4° | 109.5° |
| CB | CG | SD | 113.8° | 109.5° |
| CG | CB | H15 | 110.4° | 109.4° |
| CG | CB | H16 | 110.4° | 109.5° |
| CB | CG | H17 | 108.4° | 109.5° |
| CB | CG | H18 | 108.4° | 109.5° |
| SD | CG | H17 | 108.3° | 109.5° |
| SD | CG | H18 | 108.4° | 109.5° |
| CA | C | O | 121.7° | 120.0° |
| CA | C | OAN | 113.7° | 120.0° |
| C | CA | H11 | 109.1° | 109.5° |
| O | C | OAN | 124.5° | 120.0° |
| C | OAN | CAO | 121.3° | 117.0° |
| OAN | CAO | H12 | 109.5° | 109.5° |
| OAN | CAO | H13 | 109.5° | 109.5° |
| OAN | CAO | H14 | 109.4° | 109.5° |
| H3 | CAR | H4 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.4° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H10 | CAF | H22 | 109.5° | 109.5° |
| H12 | CAO | H13 | 109.5° | 109.5° |
| H12 | CAO | H14 | 109.5° | 109.4° |
| H13 | CAO | H14 | 109.5° | 109.5° |
| H15 | CB | H16 | 109.5° | 109.4° |
| H17 | CG | H18 | 109.5° | 109.4° |
| H19 | CE | H20 | 109.5° | 109.5° |
| H19 | CE | H21 | 109.5° | 109.5° |
| H20 | CE | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAV | PAT | OAS | OAW | 122.4° | 120.0° |
| OAV | PAT | OAS | OAU | 118.3° | 120.0° |
| OAV | PAT | OAS | CAR | 172.1° | 55.0° |
| OAV | PAT | OAW | OAU | 127.6° | 120.1° |
| OAV | PAT | OAU | H1 | 0.0° | 180.0° |
| OAV | PAT | OAW | H2 | 0.0° | 60.1° |
| NAY | CAX | CAQ | H5 | 180.0° | 180.0° |
| CAX | NAY | CAB | CAA | 179.9° | 180.0° |
| CAX | NAY | CAB | CAC | 0.5° | 0.0° |
| NAY | CAX | CAQ | CAR | 179.1° | 180.0° |
| NAY | CAX | CAQ | CAE | 0.3° | 0.3° |
| CAB | NAY | CAX | CAQ | 0.7° | 0.0° |
| NAY | CAB | CAA | CAC | 179.6° | 180.0° |
| NAY | CAB | CAC | CAE | 2.2° | 0.2° |
| NAY | CAB | CAC | OAD | 178.0° | 180.0° |
| CAB | NAY | CAX | H5 | 179.3° | 180.0° |
| NAY | CAB | CAA | H6 | 0.0° | 90.0° |
| NAY | CAB | CAA | H7 | 120.0° | 150.0° |
| NAY | CAB | CAA | H8 | 120.0° | 30.0° |
| CAX | CAQ | CAR | OAS | 114.2° | 0.3° |
| CAX | CAQ | CAR | CAE | 178.7° | 179.7° |
| CAX | CAQ | CAE | CAC | 1.3° | 0.5° |
| CAX | CAQ | CAE | CAF | 179.5° | 179.7° |
| CAX | CAQ | CAR | H3 | 126.1° | 119.7° |
| CAX | CAQ | CAR | H4 | 5.5° | 120.3° |
| OAS | PAT | OAW | OAU | 116.8° | 120.0° |
| PAT | OAS | CAR | CAQ | 153.0° | 180.0° |
| OAS | PAT | OAU | H1 | 112.0° | 60.0° |
| OAS | PAT | OAW | H2 | 115.6° | 180.0° |
| PAT | OAS | CAR | H3 | 33.3° | 60.1° |
| PAT | OAS | CAR | H4 | 87.3° | 60.0° |
| CAR | OAS | PAT | OAW | 65.6° | 175.0° |
| CAR | OAS | PAT | OAU | 53.8° | 65.0° |
| OAS | CAR | CAQ | H3 | 119.7° | 119.9° |
| OAS | CAR | CAQ | H4 | 119.7° | 120.0° |
| OAS | CAR | CAQ | CAE | 67.2° | 180.0° |
| OAS | CAR | H3 | H4 | 120.8° | 120.0° |
| CAA | CAB | CAC | CAE | 178.2° | 179.8° |
| CAA | CAB | CAC | OAD | 1.6° | 0.0° |
| CAB | CAA | H6 | H7 | 120.0° | 120.0° |
| CAB | CAA | H6 | H8 | 120.0° | 120.0° |
| CAB | CAA | H7 | H8 | 120.0° | 120.0° |
| OAW | PAT | OAU | H1 | 128.7° | 59.9° |
| CAB | CAC | CAE | CAQ | 2.6° | 0.4° |
| CAB | CAC | CAE | OAD | 179.8° | 179.8° |
| CAB | CAC | CAE | CAF | 178.2° | 179.8° |
| CAC | CAB | CAA | H6 | 179.6° | 90.0° |
| CAC | CAB | CAA | H7 | 60.4° | 30.0° |
| CAC | CAB | CAA | H8 | 59.6° | 150.0° |
| CAB | CAC | OAD | H9 | 180.0° | 90.0° |
| OAU | PAT | OAW | H2 | 127.6° | 60.0° |
| CAR | CAQ | CAE | CAC | 177.4° | 179.8° |
| CAR | CAQ | CAE | CAF | 1.9° | 0.0° |
| CAQ | CAR | H3 | H4 | 120.7° | 120.0° |
| CAR | CAQ | CAX | H5 | 0.9° | 0.0° |
| CAQ | CAE | CAC | CAF | 179.2° | 179.8° |
| CAQ | CAE | CAC | OAD | 177.7° | 179.8° |
| CAQ | CAE | CAF | N | 130.8° | 90.0° |
| CAE | CAQ | CAR | H3 | 52.6° | 60.1° |
| CAE | CAQ | CAR | H4 | 173.1° | 60.0° |
| CAE | CAQ | CAX | H5 | 179.7° | 179.8° |
| CAQ | CAE | CAF | H10 | 107.9° | 150.0° |
| CAQ | CAE | CAF | H22 | 9.4° | 29.9° |
| CAC | CAE | CAF | N | 48.5° | 89.8° |
| CAE | CAC | OAD | H9 | 0.2° | 89.8° |
| CAC | CAE | CAF | H10 | 72.9° | 30.2° |
| CAC | CAE | CAF | H22 | 169.8° | 150.3° |
| OAD | CAC | CAE | CAF | 1.6° | 0.0° |
| CAE | CAF | N | H10 | 121.4° | 120.0° |
| CAE | CAF | N | H22 | 121.3° | 119.9° |
| CAE | CAF | N | CA | 174.1° | 180.0° |
| CAE | CAF | H10 | H22 | 115.7° | 120.0° |
| CAE | CAF | N | H23 | 51.6° | 56.0° |
| CAF | N | CA | H23 | 122.5° | 123.9° |
| CAF | N | CA | CB | 17.0° | 155.0° |
| CAF | N | CA | C | 137.2° | 85.0° |
| N | CAF | H10 | H22 | 115.8° | 120.0° |
| CAF | N | CA | H11 | 105.6° | 35.0° |
| CE | SD | CG | CB | 81.6° | 180.0° |
| CE | SD | CG | H17 | 39.0° | 59.9° |
| CE | SD | CG | H18 | 157.8° | 60.0° |
| SD | CE | H19 | H20 | 120.0° | 120.0° |
| SD | CE | H19 | H21 | 120.0° | 120.0° |
| SD | CE | H20 | H21 | 120.0° | 120.0° |
| N | CA | CB | C | 117.4° | 120.0° |
| N | CA | CB | H11 | 123.1° | 120.0° |
| N | CA | CB | CG | 162.0° | 65.0° |
| N | CA | C | H11 | 117.7° | 120.1° |
| N | CA | C | O | 29.7° | 0.1° |
| N | CA | C | OAN | 154.0° | 180.0° |
| CA | N | CAF | H10 | 64.6° | 60.0° |
| N | CA | CB | H15 | 42.6° | 55.0° |
| N | CA | CB | H16 | 78.6° | 174.9° |
| CA | N | CAF | H22 | 52.8° | 60.1° |
| CA | CB | CG | H15 | 119.4° | 120.0° |
| CA | CB | CG | H16 | 119.4° | 120.1° |
| CA | CB | CG | SD | 71.9° | 180.0° |
| CB | CA | C | H11 | 119.4° | 119.9° |
| CB | CA | C | O | 93.1° | 120.0° |
| CB | CA | C | OAN | 83.2° | 60.0° |
| CA | CB | H15 | H16 | 121.7° | 120.0° |
| CA | CB | CG | H17 | 167.5° | 60.0° |
| CA | CB | CG | H18 | 48.7° | 60.0° |
| CB | CA | N | H23 | 105.5° | 31.1° |
| CB | CG | SD | H17 | 120.6° | 120.0° |
| CB | CG | SD | H18 | 120.6° | 120.0° |
| CG | CB | CA | C | 80.6° | 175.0° |
| CG | CB | CA | H11 | 38.9° | 55.0° |
| CG | CB | H15 | H16 | 121.7° | 120.0° |
| CB | CG | H17 | H18 | 118.0° | 120.0° |
| SD | CG | CB | H15 | 47.5° | 60.0° |
| SD | CG | CB | H16 | 168.7° | 59.9° |
| SD | CG | H17 | H18 | 118.0° | 120.0° |
| CG | SD | CE | H19 | 180.0° | 60.0° |
| CG | SD | CE | H20 | 60.0° | 60.0° |
| CG | SD | CE | H21 | 60.0° | 180.0° |
| CA | C | O | OAN | 175.9° | 179.9° |
| CA | C | OAN | CAO | 137.6° | 180.0° |
| C | CA | CB | H15 | 160.0° | 65.0° |
| C | CA | CB | H16 | 38.8° | 55.0° |
| C | CA | N | H23 | 14.8° | 151.0° |
| O | C | OAN | CAO | 46.2° | 0.1° |
| O | C | CA | H11 | 147.4° | 120.0° |
| OAN | C | CA | H11 | 36.3° | 59.9° |
| C | OAN | CAO | H12 | 180.0° | 180.0° |
| C | OAN | CAO | H13 | 60.0° | 60.0° |
| C | OAN | CAO | H14 | 60.0° | 60.1° |
| OAN | CAO | H12 | H13 | 120.0° | 120.1° |
| OAN | CAO | H12 | H14 | 120.0° | 119.9° |
| OAN | CAO | H13 | H14 | 120.0° | 120.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H10 | CAF | N | H23 | 173.0° | 176.0° |
| H11 | CA | CB | H15 | 80.5° | 175.0° |
| H11 | CA | CB | H16 | 158.3° | 65.0° |
| H11 | CA | N | H23 | 132.0° | 88.9° |
| H12 | CAO | H13 | H14 | 120.0° | 120.0° |
| H15 | CB | CG | H17 | 73.1° | 180.0° |
| H15 | CB | CG | H18 | 168.1° | 60.0° |
| H16 | CB | CG | H17 | 48.0° | 60.1° |
| H16 | CB | CG | H18 | 70.7° | 179.9° |
| H19 | CE | H20 | H21 | 120.0° | 120.0° |
| H22 | CAF | N | H23 | 69.7° | 63.9° |
