BPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PT1 | CL1 | sing | 2.30Å | 1.99Å | |
| PT1 | N1 | sing | 2.02Å | 2.00Å | |
| PT1 | N3 | sing | 1.95Å | 2.00Å | |
| PT1 | N4 | sing | 2.02Å | 2.01Å | |
| N1 | C1 | sing | 1.48Å | 1.46Å | |
| N1 | HN11 | sing | 0.88Å | 1.00Å | |
| N1 | HN12 | sing | 0.88Å | 1.00Å | |
| C1 | C2 | sing | 1.52Å | 1.58Å | |
| C1 | HC11 | sing | 0.98Å | 1.10Å | |
| C1 | HC12 | sing | 0.98Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.61Å | |
| C2 | HC21 | sing | 0.98Å | 1.10Å | |
| C2 | HC22 | sing | 0.98Å | 1.10Å | |
| C3 | C4 | sing | 1.52Å | 1.58Å | |
| C3 | HC31 | sing | 0.98Å | 1.10Å | |
| C3 | HC32 | sing | 0.98Å | 1.10Å | |
| C4 | N2 | sing | 1.48Å | 1.46Å | |
| C4 | HC41 | sing | 0.98Å | 1.10Å | |
| C4 | HC42 | sing | 0.98Å | 1.10Å | |
| N2 | PT2 | sing | 1.95Å | 2.00Å | |
| N2 | HN21 | sing | 0.88Å | 1.00Å | |
| N2 | HN22 | sing | 0.88Å | 1.00Å | |
| PT2 | N5 | sing | 2.02Å | 2.00Å | |
| PT2 | N6 | sing | 2.02Å | 2.01Å | |
| PT2 | CL2 | sing | 2.30Å | 1.99Å | |
| N3 | HN31 | sing | 0.90Å | 1.00Å | |
| N3 | HN32 | sing | 0.90Å | 1.00Å | |
| N3 | HN33 | sing | 0.90Å | 1.00Å | |
| N4 | HN41 | sing | 0.90Å | 1.00Å | |
| N4 | HN42 | sing | 0.90Å | 1.00Å | |
| N4 | HN43 | sing | 0.90Å | 1.00Å | |
| N5 | HN51 | sing | 0.90Å | 1.00Å | |
| N5 | HN52 | sing | 0.90Å | 1.00Å | |
| N5 | HN53 | sing | 0.90Å | 1.00Å | |
| N6 | HN61 | sing | 0.90Å | 1.00Å | |
| N6 | HN62 | sing | 0.90Å | 1.00Å | |
| N6 | HN63 | sing | 0.90Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | PT1 | N1 | 179.3° | 94.4° |
| CL1 | PT1 | N3 | 89.2° | 176.0° |
| CL1 | PT1 | N4 | 90.9° | 92.6° |
| N1 | PT1 | N3 | 90.2° | 87.2° |
| N1 | PT1 | N4 | 89.8° | 167.6° |
| PT1 | N1 | C1 | 110.6° | 114.7° |
| PT1 | N1 | HN11 | 109.2° | 106.2° |
| PT1 | N1 | HN12 | 109.2° | 109.5° |
| N3 | PT1 | N4 | 179.8° | 86.5° |
| PT1 | N3 | HN31 | 109.5° | 110.6° |
| PT1 | N3 | HN32 | 109.5° | 111.4° |
| PT1 | N3 | HN33 | 109.5° | 112.2° |
| PT1 | N4 | HN41 | 109.5° | 110.8° |
| PT1 | N4 | HN42 | 109.5° | 111.2° |
| PT1 | N4 | HN43 | 109.4° | 110.9° |
| C1 | N1 | HN11 | 109.2° | 108.2° |
| C1 | N1 | HN12 | 109.2° | 110.5° |
| N1 | C1 | C2 | 105.9° | 116.3° |
| N1 | C1 | HC11 | 110.4° | 106.5° |
| N1 | C1 | HC12 | 110.4° | 107.4° |
| HN11 | N1 | HN12 | 109.5° | 107.3° |
| C2 | C1 | HC11 | 110.4° | 111.2° |
| C2 | C1 | HC12 | 110.4° | 108.2° |
| C1 | C2 | C3 | 117.9° | 118.1° |
| C1 | C2 | HC21 | 107.3° | 107.7° |
| C1 | C2 | HC22 | 107.3° | 107.8° |
| HC11 | C1 | HC12 | 109.4° | 106.7° |
| C3 | C2 | HC21 | 107.3° | 107.8° |
| C3 | C2 | HC22 | 107.3° | 108.7° |
| C2 | C3 | C4 | 119.0° | 118.5° |
| C2 | C3 | HC31 | 107.0° | 108.7° |
| C2 | C3 | HC32 | 107.0° | 107.8° |
| HC21 | C2 | HC22 | 109.5° | 106.0° |
| C4 | C3 | HC31 | 107.0° | 107.7° |
| C4 | C3 | HC32 | 107.1° | 107.7° |
| C3 | C4 | N2 | 105.8° | 117.1° |
| C3 | C4 | HC41 | 110.4° | 107.9° |
| C3 | C4 | HC42 | 110.4° | 111.3° |
| HC31 | C3 | HC32 | 109.4° | 105.8° |
| N2 | C4 | HC41 | 110.4° | 107.0° |
| N2 | C4 | HC42 | 110.4° | 106.6° |
| C4 | N2 | PT2 | 110.6° | 114.3° |
| C4 | N2 | HN21 | 109.2° | 107.6° |
| C4 | N2 | HN22 | 109.2° | 111.4° |
| HC41 | C4 | HC42 | 109.5° | 106.3° |
| PT2 | N2 | HN21 | 109.2° | 104.3° |
| PT2 | N2 | HN22 | 109.2° | 111.5° |
| N2 | PT2 | N5 | 90.1° | 90.2° |
| N2 | PT2 | N6 | 89.8° | 87.8° |
| N2 | PT2 | CL2 | 179.2° | 177.8° |
| HN21 | N2 | HN22 | 109.5° | 107.0° |
| N5 | PT2 | N6 | 179.9° | 175.1° |
| N5 | PT2 | CL2 | 89.1° | 91.1° |
| PT2 | N5 | HN51 | 109.5° | 110.9° |
| PT2 | N5 | HN52 | 109.4° | 112.4° |
| PT2 | N5 | HN53 | 109.5° | 109.9° |
| N6 | PT2 | CL2 | 90.9° | 91.1° |
| PT2 | N6 | HN61 | 109.5° | 111.6° |
| PT2 | N6 | HN62 | 109.4° | 109.9° |
| PT2 | N6 | HN63 | 109.5° | 111.7° |
| HN31 | N3 | HN32 | 109.5° | 107.9° |
| HN31 | N3 | HN33 | 109.5° | 107.1° |
| HN32 | N3 | HN33 | 109.4° | 107.4° |
| HN41 | N4 | HN42 | 109.5° | 108.0° |
| HN41 | N4 | HN43 | 109.4° | 107.9° |
| HN42 | N4 | HN43 | 109.5° | 108.0° |
| HN51 | N5 | HN52 | 109.5° | 108.1° |
| HN51 | N5 | HN53 | 109.5° | 107.6° |
| HN52 | N5 | HN53 | 109.5° | 107.8° |
| HN61 | N6 | HN62 | 109.5° | 107.8° |
| HN61 | N6 | HN63 | 109.5° | 108.1° |
| HN62 | N6 | HN63 | 109.5° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | PT1 | N1 | N3 | 24.9° | 176.3° |
| CL1 | PT1 | N1 | N4 | 154.9° | 124.2° |
| CL1 | PT1 | N3 | N4 | 95.6° | 77.7° |
| CL1 | PT1 | N1 | C1 | 39.0° | 97.5° |
| CL1 | PT1 | N1 | HN11 | 159.2° | 143.0° |
| CL1 | PT1 | N1 | HN12 | 81.2° | 27.4° |
| CL1 | PT1 | N3 | HN31 | 180.0° | 51.6° |
| CL1 | PT1 | N3 | HN32 | 60.0° | 171.6° |
| CL1 | PT1 | N3 | HN33 | 60.0° | 67.9° |
| CL1 | PT1 | N4 | HN41 | 180.0° | 111.5° |
| CL1 | PT1 | N4 | HN42 | 60.0° | 128.4° |
| CL1 | PT1 | N4 | HN43 | 60.0° | 8.3° |
| N1 | PT1 | N3 | N4 | 84.0° | 169.4° |
| PT1 | N1 | C1 | HN11 | 120.2° | 118.4° |
| PT1 | N1 | C1 | HN12 | 120.2° | 124.4° |
| PT1 | N1 | HN11 | HN12 | 119.5° | 117.1° |
| PT1 | N1 | C1 | C2 | 165.0° | 71.9° |
| PT1 | N1 | C1 | HC11 | 45.6° | 52.7° |
| PT1 | N1 | C1 | HC12 | 75.5° | 166.7° |
| N1 | PT1 | N3 | HN31 | 0.3° | 61.3° |
| N1 | PT1 | N3 | HN32 | 120.3° | 58.7° |
| N1 | PT1 | N3 | HN33 | 119.7° | 179.1° |
| N1 | PT1 | N4 | HN41 | 0.3° | 124.2° |
| N1 | PT1 | N4 | HN42 | 119.7° | 4.1° |
| N1 | PT1 | N4 | HN43 | 120.3° | 116.0° |
| N3 | PT1 | N1 | C1 | 63.9° | 86.2° |
| N3 | PT1 | N1 | HN11 | 175.9° | 33.3° |
| N3 | PT1 | N1 | HN12 | 56.2° | 148.9° |
| PT1 | N3 | HN31 | HN32 | 120.0° | 122.1° |
| PT1 | N3 | HN31 | HN33 | 120.0° | 122.6° |
| PT1 | N3 | HN32 | HN33 | 120.0° | 123.3° |
| N3 | PT1 | N4 | HN41 | 84.4° | 64.6° |
| N3 | PT1 | N4 | HN42 | 35.7° | 55.5° |
| N3 | PT1 | N4 | HN43 | 155.7° | 175.6° |
| N4 | PT1 | N1 | C1 | 115.9° | 26.7° |
| N4 | PT1 | N1 | HN11 | 4.3° | 92.8° |
| N4 | PT1 | N1 | HN12 | 124.0° | 151.6° |
| N4 | PT1 | N3 | HN31 | 84.3° | 129.4° |
| N4 | PT1 | N3 | HN32 | 155.6° | 110.7° |
| N4 | PT1 | N3 | HN33 | 35.7° | 9.8° |
| PT1 | N4 | HN41 | HN42 | 120.0° | 122.0° |
| PT1 | N4 | HN41 | HN43 | 120.0° | 121.6° |
| PT1 | N4 | HN42 | HN43 | 120.0° | 121.8° |
| C1 | N1 | HN11 | HN12 | 119.5° | 119.3° |
| N1 | C1 | C2 | HC11 | 119.5° | 122.2° |
| N1 | C1 | C2 | HC12 | 119.4° | 120.9° |
| N1 | C1 | HC11 | HC12 | 121.7° | 114.5° |
| N1 | C1 | C2 | C3 | 173.0° | 141.1° |
| N1 | C1 | C2 | HC21 | 51.8° | 96.6° |
| N1 | C1 | C2 | HC22 | 65.8° | 17.5° |
| HN11 | N1 | C1 | C2 | 74.8° | 169.7° |
| HN11 | N1 | C1 | HC11 | 165.8° | 65.7° |
| HN11 | N1 | C1 | HC12 | 44.6° | 48.3° |
| HN12 | N1 | C1 | C2 | 44.8° | 52.5° |
| HN12 | N1 | C1 | HC11 | 74.6° | 177.1° |
| HN12 | N1 | C1 | HC12 | 164.3° | 68.9° |
| C2 | C1 | HC11 | HC12 | 121.7° | 117.8° |
| C1 | C2 | C3 | HC21 | 121.2° | 122.3° |
| C1 | C2 | C3 | HC22 | 121.2° | 123.2° |
| C1 | C2 | HC21 | HC22 | 116.2° | 115.2° |
| C1 | C2 | C3 | C4 | 74.8° | 147.3° |
| C1 | C2 | C3 | HC31 | 46.5° | 24.0° |
| C1 | C2 | C3 | HC32 | 163.8° | 90.3° |
| HC11 | C1 | C2 | C3 | 67.5° | 18.9° |
| HC11 | C1 | C2 | HC21 | 171.3° | 141.3° |
| HC11 | C1 | C2 | HC22 | 53.7° | 104.7° |
| HC12 | C1 | C2 | C3 | 53.6° | 97.9° |
| HC12 | C1 | C2 | HC21 | 67.6° | 24.4° |
| HC12 | C1 | C2 | HC22 | 174.8° | 138.4° |
| C3 | C2 | HC21 | HC22 | 116.2° | 116.3° |
| C2 | C3 | C4 | HC31 | 121.4° | 123.8° |
| C2 | C3 | C4 | HC32 | 121.3° | 122.6° |
| C2 | C3 | HC31 | HC32 | 115.6° | 115.6° |
| C2 | C3 | C4 | N2 | 172.6° | 126.1° |
| C2 | C3 | C4 | HC41 | 53.3° | 113.2° |
| C2 | C3 | C4 | HC42 | 67.9° | 3.1° |
| HC21 | C2 | C3 | C4 | 164.0° | 90.5° |
| HC21 | C2 | C3 | HC31 | 74.6° | 146.3° |
| HC21 | C2 | C3 | HC32 | 42.6° | 32.0° |
| HC22 | C2 | C3 | C4 | 46.4° | 24.1° |
| HC22 | C2 | C3 | HC31 | 167.7° | 99.2° |
| HC22 | C2 | C3 | HC32 | 75.0° | 146.6° |
| C4 | C3 | HC31 | HC32 | 115.7° | 114.9° |
| C3 | C4 | N2 | HC41 | 119.4° | 121.2° |
| C3 | C4 | N2 | HC42 | 119.4° | 125.4° |
| C3 | C4 | HC41 | HC42 | 121.7° | 119.5° |
| C3 | C4 | N2 | PT2 | 165.1° | 85.8° |
| C3 | C4 | N2 | HN21 | 44.9° | 158.8° |
| C3 | C4 | N2 | HN22 | 74.7° | 41.8° |
| HC31 | C3 | C4 | N2 | 66.0° | 2.3° |
| HC31 | C3 | C4 | HC41 | 174.6° | 123.0° |
| HC31 | C3 | C4 | HC42 | 53.4° | 120.7° |
| HC32 | C3 | C4 | N2 | 51.3° | 111.4° |
| HC32 | C3 | C4 | HC41 | 68.1° | 9.3° |
| HC32 | C3 | C4 | HC42 | 170.7° | 125.6° |
| N2 | C4 | HC41 | HC42 | 121.7° | 113.6° |
| C4 | N2 | PT2 | HN21 | 120.1° | 117.3° |
| C4 | N2 | PT2 | HN22 | 120.2° | 127.5° |
| C4 | N2 | HN21 | HN22 | 119.5° | 119.9° |
| C4 | N2 | PT2 | N5 | 63.9° | 89.3° |
| C4 | N2 | PT2 | N6 | 116.0° | 86.3° |
| C4 | N2 | PT2 | CL2 | 48.4° | 145.5° |
| HC41 | C4 | N2 | PT2 | 75.5° | 153.0° |
| HC41 | C4 | N2 | HN21 | 164.3° | 37.6° |
| HC41 | C4 | N2 | HN22 | 44.7° | 79.4° |
| HC42 | C4 | N2 | PT2 | 45.7° | 39.6° |
| HC42 | C4 | N2 | HN21 | 74.5° | 75.8° |
| HC42 | C4 | N2 | HN22 | 165.9° | 167.1° |
| PT2 | N2 | HN21 | HN22 | 119.5° | 118.3° |
| N2 | PT2 | N5 | N6 | 43.5° | 65.5° |
| N2 | PT2 | N5 | CL2 | 179.8° | 178.2° |
| N2 | PT2 | N6 | CL2 | 179.8° | 178.1° |
| N2 | PT2 | N5 | HN51 | 180.0° | 85.5° |
| N2 | PT2 | N5 | HN52 | 60.0° | 35.7° |
| N2 | PT2 | N5 | HN53 | 60.0° | 155.7° |
| N2 | PT2 | N6 | HN61 | 180.0° | 58.2° |
| N2 | PT2 | N6 | HN62 | 60.0° | 177.7° |
| N2 | PT2 | N6 | HN63 | 60.0° | 63.0° |
| HN21 | N2 | PT2 | N5 | 56.2° | 153.4° |
| HN21 | N2 | PT2 | N6 | 123.9° | 31.0° |
| HN21 | N2 | PT2 | CL2 | 71.7° | 28.2° |
| HN22 | N2 | PT2 | N5 | 175.9° | 38.2° |
| HN22 | N2 | PT2 | N6 | 4.2° | 146.2° |
| HN22 | N2 | PT2 | CL2 | 168.6° | 87.0° |
| N5 | PT2 | N6 | CL2 | 136.3° | 116.4° |
| PT2 | N5 | HN51 | HN52 | 120.0° | 123.6° |
| PT2 | N5 | HN51 | HN53 | 120.0° | 120.2° |
| PT2 | N5 | HN52 | HN53 | 120.0° | 121.2° |
| N5 | PT2 | N6 | HN61 | 136.5° | 7.3° |
| N5 | PT2 | N6 | HN62 | 103.5° | 112.2° |
| N5 | PT2 | N6 | HN63 | 16.5° | 128.5° |
| N6 | PT2 | N5 | HN51 | 136.5° | 20.0° |
| N6 | PT2 | N5 | HN52 | 16.5° | 101.2° |
| N6 | PT2 | N5 | HN53 | 103.5° | 138.8° |
| PT2 | N6 | HN61 | HN62 | 120.0° | 120.8° |
| PT2 | N6 | HN61 | HN63 | 120.0° | 123.3° |
| PT2 | N6 | HN62 | HN63 | 120.0° | 121.8° |
| CL2 | PT2 | N5 | HN51 | 0.2° | 96.4° |
| CL2 | PT2 | N5 | HN52 | 119.8° | 142.5° |
| CL2 | PT2 | N5 | HN53 | 120.2° | 22.5° |
| CL2 | PT2 | N6 | HN61 | 0.2° | 123.7° |
| CL2 | PT2 | N6 | HN62 | 120.2° | 4.2° |
| CL2 | PT2 | N6 | HN63 | 119.8° | 115.1° |
| HN31 | N3 | HN32 | HN33 | 120.0° | 115.2° |
| HN41 | N4 | HN42 | HN43 | 120.0° | 116.4° |
| HN51 | N5 | HN52 | HN53 | 120.0° | 116.0° |
| HN61 | N6 | HN62 | HN63 | 120.0° | 116.3° |
