KCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBB | CBA | doub | 1.39Å | 1.38Å | Aromatic |
| CBB | CBC | sing | 1.38Å | 1.38Å | Aromatic |
| CBA | CAZ | sing | 1.37Å | 1.38Å | Aromatic |
| CBC | CAX | doub | 1.39Å | 1.32Å | Aromatic |
| CAZ | CAY | doub | 1.39Å | 1.31Å | Aromatic |
| CAX | CAY | sing | 1.41Å | 1.32Å | Aromatic |
| CAX | NAO | sing | 1.37Å | 1.31Å | Aromatic |
| CAY | CAM | sing | 1.47Å | 1.31Å | Aromatic |
| NAO | CAP | sing | 1.46Å | 1.45Å | |
| NAO | NAN | sing | 1.28Å | 1.33Å | Aromatic |
| CAP | CAQ | sing | 1.51Å | 1.38Å | |
| CAR | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | NAN | doub | 1.32Å | 1.31Å | Aromatic |
| CAM | CAB | sing | 1.47Å | 1.32Å | |
| CAQ | CAW | sing | 1.38Å | 1.38Å | Aromatic |
| OAA | CAB | doub | 1.22Å | 1.22Å | |
| CAS | CAT | doub | 1.39Å | 1.37Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| CAB | N | sing | 1.35Å | 1.33Å | |
| CAT | CAV | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | FAU | sing | 1.35Å | 1.07Å | |
| N | CA | sing | 1.46Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | CB | sing | 1.53Å | 1.49Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | OAF | sing | 1.34Å | 1.36Å | |
| OAF | CAG | sing | 1.45Å | 1.43Å | |
| CG2 | CB | sing | 1.53Å | 1.51Å | |
| CB | CAL | sing | 1.53Å | 1.51Å | |
| CB | CG1 | sing | 1.53Å | 1.52Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CG1 | H3 | sing | 1.09Å | 1.10Å | |
| CG1 | H4 | sing | 1.09Å | 1.10Å | |
| CG1 | H5 | sing | 1.09Å | 1.10Å | |
| CG2 | H6 | sing | 1.09Å | 1.10Å | |
| CG2 | H7 | sing | 1.09Å | 1.10Å | |
| CG2 | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAP | H15 | sing | 1.09Å | 1.10Å | |
| CAP | H16 | sing | 1.09Å | 1.10Å | |
| CAR | H17 | sing | 1.08Å | 1.08Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| CAV | H19 | sing | 1.08Å | 1.08Å | |
| CAW | H20 | sing | 1.08Å | 1.08Å | |
| CAZ | H21 | sing | 1.08Å | 1.08Å | |
| CBA | H22 | sing | 1.08Å | 1.08Å | |
| CBB | H23 | sing | 1.08Å | 1.08Å | |
| CBC | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBA | CBB | CBC | 118.4° | 120.7° |
| CBB | CBA | CAZ | 119.1° | 120.5° |
| CBB | CBA | H22 | 120.5° | 119.8° |
| CBA | CBB | H23 | 120.8° | 119.6° |
| CBB | CBC | CAX | 119.5° | 119.7° |
| CBC | CBB | H23 | 120.8° | 119.6° |
| CBB | CBC | H24 | 120.2° | 120.2° |
| CBA | CAZ | CAY | 119.4° | 119.6° |
| CBA | CAZ | H21 | 120.3° | 120.2° |
| CAZ | CBA | H22 | 120.5° | 119.7° |
| CBC | CAX | CAY | 122.0° | 119.2° |
| CBC | CAX | NAO | 130.1° | 134.7° |
| CAX | CBC | H24 | 120.3° | 120.2° |
| CAZ | CAY | CAX | 121.6° | 120.2° |
| CAZ | CAY | CAM | 131.6° | 135.5° |
| CAY | CAZ | H21 | 120.3° | 120.2° |
| CAY | CAX | NAO | 107.9° | 106.1° |
| CAX | CAY | CAM | 106.8° | 104.3° |
| CAX | NAO | CAP | 121.8° | 124.4° |
| CAX | NAO | NAN | 109.4° | 111.3° |
| CAY | CAM | NAN | 110.5° | 106.4° |
| CAY | CAM | CAB | 124.3° | 126.8° |
| CAP | NAO | NAN | 128.8° | 124.3° |
| NAO | CAP | CAQ | 109.6° | 109.5° |
| NAO | CAP | H15 | 109.4° | 109.5° |
| NAO | CAP | H16 | 109.4° | 109.5° |
| NAO | NAN | CAM | 105.5° | 111.9° |
| CAP | CAQ | CAR | 121.6° | 120.0° |
| CAP | CAQ | CAW | 118.0° | 120.0° |
| CAQ | CAP | H15 | 109.4° | 109.5° |
| CAQ | CAP | H16 | 109.5° | 109.5° |
| CAQ | CAR | CAS | 120.7° | 120.1° |
| CAR | CAQ | CAW | 120.4° | 120.0° |
| CAQ | CAR | H17 | 119.7° | 120.0° |
| CAR | CAS | CAT | 118.3° | 119.9° |
| CAS | CAR | H17 | 119.7° | 120.0° |
| CAR | CAS | H18 | 120.8° | 120.0° |
| NAN | CAM | CAB | 125.1° | 126.8° |
| CAM | CAB | OAA | 120.2° | 120.0° |
| CAM | CAB | N | 116.5° | 120.0° |
| CAQ | CAW | CAV | 119.1° | 120.0° |
| CAQ | CAW | H20 | 120.5° | 120.0° |
| OAA | CAB | N | 123.1° | 120.0° |
| CAS | CAT | CAV | 121.7° | 120.0° |
| CAS | CAT | FAU | 119.1° | 120.0° |
| CAT | CAS | H18 | 120.8° | 120.0° |
| CAW | CAV | CAT | 119.9° | 120.0° |
| CAW | CAV | H19 | 120.0° | 120.0° |
| CAV | CAW | H20 | 120.5° | 120.0° |
| CAB | N | CA | 117.8° | 120.0° |
| CAB | N | H1 | 121.1° | 120.0° |
| CAV | CAT | FAU | 119.2° | 120.0° |
| CAT | CAV | H19 | 120.0° | 120.0° |
| N | CA | C | 107.0° | 109.5° |
| N | CA | CB | 110.6° | 109.4° |
| CA | N | H1 | 121.1° | 120.0° |
| N | CA | H2 | 111.5° | 109.5° |
| C | CA | CB | 105.4° | 109.5° |
| CA | C | O | 119.7° | 120.0° |
| CA | C | OAF | 114.7° | 120.0° |
| C | CA | H2 | 111.0° | 109.5° |
| CA | CB | CG2 | 110.9° | 109.5° |
| CA | CB | CAL | 107.4° | 109.5° |
| CA | CB | CG1 | 107.5° | 109.4° |
| CB | CA | H2 | 111.1° | 109.5° |
| O | C | OAF | 125.6° | 120.0° |
| C | OAF | CAG | 112.4° | 117.0° |
| OAF | CAG | H9 | 109.5° | 109.5° |
| OAF | CAG | H10 | 109.5° | 109.5° |
| OAF | CAG | H11 | 109.5° | 109.5° |
| CG2 | CB | CAL | 108.9° | 109.5° |
| CG2 | CB | CG1 | 111.2° | 109.5° |
| CB | CG2 | H6 | 109.5° | 109.5° |
| CB | CG2 | H7 | 109.5° | 109.5° |
| CB | CG2 | H8 | 109.5° | 109.5° |
| CAL | CB | CG1 | 111.0° | 109.4° |
| CB | CAL | H12 | 109.5° | 109.5° |
| CB | CAL | H13 | 109.5° | 109.4° |
| CB | CAL | H14 | 109.5° | 109.4° |
| CB | CG1 | H3 | 109.5° | 109.5° |
| CB | CG1 | H4 | 109.5° | 109.5° |
| CB | CG1 | H5 | 109.5° | 109.5° |
| H3 | CG1 | H4 | 109.5° | 109.4° |
| H3 | CG1 | H5 | 109.5° | 109.5° |
| H4 | CG1 | H5 | 109.4° | 109.5° |
| H6 | CG2 | H7 | 109.4° | 109.5° |
| H6 | CG2 | H8 | 109.5° | 109.4° |
| H7 | CG2 | H8 | 109.5° | 109.5° |
| H9 | CAG | H10 | 109.5° | 109.5° |
| H9 | CAG | H11 | 109.4° | 109.5° |
| H10 | CAG | H11 | 109.5° | 109.5° |
| H12 | CAL | H13 | 109.4° | 109.5° |
| H12 | CAL | H14 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.4° | 109.5° |
| H15 | CAP | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBA | CBB | CBC | H23 | 180.0° | 179.9° |
| CBB | CBA | CAZ | H22 | 180.0° | 179.9° |
| CBA | CBB | CBC | CAX | 0.2° | 0.1° |
| CBB | CBA | CAZ | CAY | 0.7° | 0.0° |
| CBB | CBA | CAZ | H21 | 179.3° | 179.9° |
| CBA | CBB | CBC | H24 | 179.8° | 180.0° |
| CBC | CBB | CBA | CAZ | 0.0° | 0.1° |
| CBB | CBC | CAX | H24 | 180.0° | 179.9° |
| CBB | CBC | CAX | CAY | 0.3° | 0.0° |
| CBB | CBC | CAX | NAO | 179.4° | 179.6° |
| CBC | CBB | CBA | H22 | 180.0° | 180.0° |
| CBA | CAZ | CAY | H21 | 180.0° | 179.9° |
| CBA | CAZ | CAY | CAX | 1.3° | 0.0° |
| CBA | CAZ | CAY | CAM | 178.4° | 180.0° |
| CAZ | CBA | CBB | H23 | 180.0° | 180.0° |
| CBC | CAX | CAY | CAZ | 1.1° | 0.0° |
| CBC | CAX | CAY | NAO | 179.8° | 179.7° |
| CBC | CAX | CAY | CAM | 178.9° | 180.0° |
| CBC | CAX | NAO | CAP | 1.1° | 0.3° |
| CBC | CAX | NAO | NAN | 179.9° | 179.9° |
| CAX | CBC | CBB | H23 | 179.8° | 180.0° |
| CAZ | CAY | CAX | CAM | 177.8° | 180.0° |
| CAZ | CAY | CAX | NAO | 178.7° | 179.7° |
| CAZ | CAY | CAM | NAN | 179.3° | 180.0° |
| CAZ | CAY | CAM | CAB | 3.6° | 0.2° |
| CAY | CAZ | CBA | H22 | 179.3° | 180.0° |
| CAY | CAX | NAO | CAP | 179.1° | 180.0° |
| CAY | CAX | NAO | NAN | 0.3° | 0.4° |
| CAX | CAY | CAM | NAN | 1.9° | 0.0° |
| CAX | CAY | CAM | CAB | 178.9° | 179.8° |
| CAX | CAY | CAZ | H21 | 178.7° | 180.0° |
| CAY | CAX | CBC | H24 | 179.7° | 180.0° |
| NAO | CAX | CAY | CAM | 1.0° | 0.3° |
| CAX | NAO | CAP | NAN | 178.6° | 179.5° |
| CAX | NAO | CAP | CAQ | 90.0° | 90.0° |
| CAX | NAO | NAN | CAM | 1.4° | 0.4° |
| CAX | NAO | CAP | H15 | 150.0° | 30.0° |
| CAX | NAO | CAP | H16 | 30.0° | 150.0° |
| NAO | CAX | CBC | H24 | 0.6° | 0.3° |
| CAY | CAM | NAN | NAO | 2.0° | 0.2° |
| CAY | CAM | NAN | CAB | 177.0° | 179.8° |
| CAY | CAM | CAB | OAA | 7.7° | 0.2° |
| CAY | CAM | CAB | N | 175.8° | 179.7° |
| CAM | CAY | CAZ | H21 | 1.6° | 0.0° |
| NAO | CAP | CAQ | H15 | 120.0° | 120.0° |
| NAO | CAP | CAQ | H16 | 120.0° | 120.0° |
| NAO | CAP | CAQ | CAR | 15.8° | 89.7° |
| CAP | NAO | NAN | CAM | 179.9° | 180.0° |
| NAO | CAP | CAQ | CAW | 163.9° | 90.0° |
| NAO | CAP | H15 | H16 | 119.9° | 120.0° |
| NAN | NAO | CAP | CAQ | 88.6° | 89.6° |
| NAO | NAN | CAM | CAB | 179.0° | 180.0° |
| NAN | NAO | CAP | H15 | 31.4° | 150.4° |
| NAN | NAO | CAP | H16 | 151.4° | 30.4° |
| CAP | CAQ | CAR | CAW | 179.7° | 179.7° |
| CAP | CAQ | CAR | CAS | 179.7° | 179.9° |
| CAP | CAQ | CAW | CAV | 179.9° | 179.7° |
| CAQ | CAP | H15 | H16 | 120.0° | 120.0° |
| CAP | CAQ | CAR | H17 | 0.3° | 0.0° |
| CAP | CAQ | CAW | H20 | 0.1° | 0.0° |
| CAQ | CAR | CAS | H17 | 180.0° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.4° | 0.0° |
| CAR | CAQ | CAW | CAV | 0.4° | 0.6° |
| CAR | CAQ | CAP | H15 | 135.8° | 30.3° |
| CAR | CAQ | CAP | H16 | 104.2° | 150.3° |
| CAQ | CAR | CAS | H18 | 179.6° | 179.9° |
| CAR | CAQ | CAW | H20 | 179.6° | 179.7° |
| CAS | CAR | CAQ | CAW | 0.0° | 0.2° |
| CAR | CAS | CAT | H18 | 180.0° | 179.9° |
| CAR | CAS | CAT | CAV | 0.3° | 0.0° |
| CAR | CAS | CAT | FAU | 179.9° | 179.9° |
| NAN | CAM | CAB | OAA | 168.9° | 180.0° |
| NAN | CAM | CAB | N | 7.6° | 0.1° |
| CAM | CAB | OAA | N | 176.2° | 179.9° |
| CAM | CAB | N | CA | 180.0° | 179.9° |
| CAM | CAB | N | H1 | 0.0° | 0.2° |
| CAQ | CAW | CAV | H20 | 180.0° | 179.7° |
| CAQ | CAW | CAV | CAT | 0.4° | 0.6° |
| CAW | CAQ | CAP | H15 | 43.9° | 150.0° |
| CAW | CAQ | CAP | H16 | 76.1° | 30.0° |
| CAW | CAQ | CAR | H17 | 180.0° | 179.7° |
| CAQ | CAW | CAV | H19 | 179.5° | 179.7° |
| OAA | CAB | N | CA | 3.7° | 0.0° |
| OAA | CAB | N | H1 | 176.3° | 179.7° |
| CAS | CAT | CAV | CAW | 0.1° | 0.3° |
| CAS | CAT | CAV | FAU | 179.8° | 180.0° |
| CAT | CAS | CAR | H17 | 179.6° | 180.0° |
| CAS | CAT | CAV | H19 | 179.9° | 180.0° |
| CAW | CAV | CAT | H19 | 180.0° | 179.7° |
| CAW | CAV | CAT | FAU | 179.7° | 179.7° |
| CAB | N | CA | H1 | 180.0° | 179.7° |
| CAB | N | CA | C | 68.8° | 154.8° |
| CAB | N | CA | CB | 176.8° | 85.3° |
| CAB | N | CA | H2 | 52.7° | 34.7° |
| CAV | CAT | CAS | H18 | 179.7° | 179.9° |
| CAT | CAV | CAW | H20 | 179.6° | 179.7° |
| FAU | CAT | CAS | H18 | 0.1° | 0.0° |
| FAU | CAT | CAV | H19 | 0.3° | 0.0° |
| N | CA | C | CB | 117.8° | 120.0° |
| N | CA | C | H2 | 121.9° | 120.0° |
| N | CA | CB | H2 | 124.4° | 120.0° |
| N | CA | C | O | 143.6° | 0.0° |
| N | CA | C | OAF | 37.0° | 180.0° |
| N | CA | CB | CG2 | 67.7° | 60.0° |
| N | CA | CB | CAL | 51.2° | 60.1° |
| N | CA | CB | CG1 | 170.6° | 180.0° |
| C | CA | CB | H2 | 120.3° | 120.0° |
| CA | C | O | OAF | 179.3° | 179.9° |
| CA | C | OAF | CAG | 178.9° | 180.0° |
| C | CA | CB | CG2 | 176.9° | 180.0° |
| C | CA | CB | CAL | 64.2° | 59.9° |
| C | CA | CB | CG1 | 55.2° | 60.0° |
| C | CA | N | H1 | 111.2° | 24.9° |
| CB | CA | C | O | 98.6° | 120.0° |
| CB | CA | C | OAF | 80.8° | 60.1° |
| CA | CB | CG2 | CAL | 117.9° | 120.1° |
| CA | CB | CG2 | CG1 | 119.5° | 120.0° |
| CA | CB | CAL | CG1 | 117.2° | 119.9° |
| CB | CA | N | H1 | 3.2° | 95.0° |
| CA | CB | CG1 | H3 | 180.0° | 60.0° |
| CA | CB | CG1 | H4 | 60.0° | 180.0° |
| CA | CB | CG1 | H5 | 60.0° | 60.0° |
| CA | CB | CG2 | H6 | 180.0° | 60.0° |
| CA | CB | CG2 | H7 | 60.0° | 180.0° |
| CA | CB | CG2 | H8 | 60.0° | 59.9° |
| CA | CB | CAL | H12 | 180.0° | 59.9° |
| CA | CB | CAL | H13 | 60.0° | 180.0° |
| CA | CB | CAL | H14 | 60.0° | 60.1° |
| O | C | OAF | CAG | 0.4° | 0.0° |
| O | C | CA | H2 | 21.7° | 120.0° |
| OAF | C | CA | H2 | 158.9° | 59.9° |
| C | OAF | CAG | H9 | 180.0° | 180.0° |
| C | OAF | CAG | H10 | 60.0° | 60.0° |
| C | OAF | CAG | H11 | 60.0° | 60.0° |
| OAF | CAG | H9 | H10 | 120.0° | 120.0° |
| OAF | CAG | H9 | H11 | 120.0° | 120.0° |
| OAF | CAG | H10 | H11 | 120.0° | 120.0° |
| CG2 | CB | CAL | CG1 | 122.7° | 120.0° |
| CG2 | CB | CA | H2 | 56.7° | 60.0° |
| CG2 | CB | CG1 | H3 | 58.5° | 60.0° |
| CG2 | CB | CG1 | H4 | 178.5° | 60.0° |
| CG2 | CB | CG1 | H5 | 61.6° | 180.0° |
| CB | CG2 | H6 | H7 | 120.0° | 120.0° |
| CB | CG2 | H6 | H8 | 120.0° | 120.0° |
| CB | CG2 | H7 | H8 | 120.0° | 120.1° |
| CG2 | CB | CAL | H12 | 59.8° | 180.0° |
| CG2 | CB | CAL | H13 | 60.2° | 60.0° |
| CG2 | CB | CAL | H14 | 179.9° | 60.0° |
| CAL | CB | CA | H2 | 175.5° | 180.0° |
| CAL | CB | CG1 | H3 | 62.9° | 180.0° |
| CAL | CB | CG1 | H4 | 57.1° | 60.1° |
| CAL | CB | CG1 | H5 | 177.1° | 60.0° |
| CAL | CB | CG2 | H6 | 62.1° | 60.1° |
| CAL | CB | CG2 | H7 | 178.0° | 60.0° |
| CAL | CB | CG2 | H8 | 57.9° | 180.0° |
| CB | CAL | H12 | H13 | 120.0° | 120.0° |
| CB | CAL | H12 | H14 | 120.0° | 119.9° |
| CB | CAL | H13 | H14 | 120.0° | 119.9° |
| CG1 | CB | CA | H2 | 65.0° | 60.0° |
| CB | CG1 | H3 | H4 | 120.0° | 120.0° |
| CB | CG1 | H3 | H5 | 120.0° | 120.1° |
| CB | CG1 | H4 | H5 | 120.0° | 120.1° |
| CG1 | CB | CG2 | H6 | 60.5° | 180.0° |
| CG1 | CB | CG2 | H7 | 59.5° | 60.0° |
| CG1 | CB | CG2 | H8 | 179.5° | 60.0° |
| CG1 | CB | CAL | H12 | 62.8° | 60.0° |
| CG1 | CB | CAL | H13 | 177.2° | 60.0° |
| CG1 | CB | CAL | H14 | 57.2° | 180.0° |
| H1 | N | CA | H2 | 127.3° | 145.0° |
| H3 | CG1 | H4 | H5 | 120.0° | 120.0° |
| H6 | CG2 | H7 | H8 | 120.0° | 119.9° |
| H9 | CAG | H10 | H11 | 120.0° | 120.0° |
| H12 | CAL | H13 | H14 | 120.0° | 120.0° |
| H17 | CAR | CAS | H18 | 0.4° | 0.1° |
| H19 | CAV | CAW | H20 | 0.5° | 0.0° |
| H21 | CAZ | CBA | H22 | 0.7° | 0.0° |
| H22 | CBA | CBB | H23 | 0.0° | 0.1° |
| H23 | CBB | CBC | H24 | 0.2° | 0.1° |
