From d069ab6ddb6300ac276cedf8b0c8fa4c72754417 Mon Sep 17 00:00:00 2001
From: lmantill <72053628+lmantill@users.noreply.github.com>
Date: Mon, 18 Mar 2024 07:46:15 +0000
Subject: [PATCH] Create fad.json

---
 radicalpy/data_files/molecules/fad.json | 340 ++++++++++++++++++++++++
 1 file changed, 340 insertions(+)
 create mode 100644 radicalpy/data_files/molecules/fad.json

diff --git a/radicalpy/data_files/molecules/fad.json b/radicalpy/data_files/molecules/fad.json
new file mode 100644
index 0000000..b103f60
--- /dev/null
+++ b/radicalpy/data_files/molecules/fad.json
@@ -0,0 +1,340 @@
+{
+  "data": {
+    "N5": {
+      "hfc": [
+        [
+          -0.06819636712787727,
+          0.01570029381345019,
+          0.08701531021245372
+        ],
+        [
+          0.01570029381345019,
+          -0.036521024359241525,
+          0.27142596579720807
+        ],
+        [
+          0.08701531021245372,
+          0.27142596579720807,
+          1.6471392334606232
+        ]
+      ],
+      "element": "14N"
+    },
+    "N14": {
+      "hfc": [
+        [
+          -0.020977733483925832,
+          -0.0021195396648157755,
+          0.0035040201192745647
+        ],
+        [
+          -0.0021195396648157755,
+          -0.024182020721307255,
+          0.010822497985498733
+        ],
+        [
+          0.0035040201192745647,
+          0.010822497985498733,
+          0.041334591712501596
+        ]
+      ],
+      "element": "14N"
+    },
+    "N16": {
+      "hfc": [
+        [
+          -0.03212494209147547,
+          0.0018055337885467717,
+          -0.00042462158268194834
+        ],
+        [
+          0.0018055337885467717,
+          -0.04183771476425079,
+          0.000966995368964773
+        ],
+        [
+          -0.00042462158268194834,
+          0.000966995368964773,
+          -0.0356432352051259
+        ]
+      ],
+      "element": "14N"
+    },
+    "H20": {
+      "hfc": [
+        [
+          0.09237838784918455,
+          0.030604868190445972,
+          -0.010183781487178826
+        ],
+        [
+          0.030604868190445972,
+          0.06917763549121791,
+          -0.01425515313289398
+        ],
+        [
+          -0.010183781487178826,
+          -0.01425515313289398,
+          -0.009316697078845101
+        ]
+      ],
+      "element": "1H"
+    },
+    "H21": {
+      "hfc": [
+        [
+          -0.0974964457491297,
+          -0.013499873847171185,
+          -0.0012536446726800373
+        ],
+        [
+          -0.013499873847171185,
+          -0.1502732212862821,
+          -0.0014380041833682786
+        ],
+        [
+          -0.0012536446726800373,
+          -0.0014380041833682786,
+          -0.16343411151702655
+        ]
+      ],
+      "element": "1H"
+    },
+    "H22": {
+      "hfc": [
+        [
+          -0.0974964457491297,
+          -0.013499873847171185,
+          -0.0012536446726800373
+        ],
+        [
+          -0.013499873847171185,
+          -0.1502732212862821,
+          -0.0014380041833682786
+        ],
+        [
+          -0.0012536446726800373,
+          -0.0014380041833682786,
+          -0.16343411151702655
+        ]
+      ],
+      "element": "1H"
+    },
+    "H23": {
+      "hfc": [
+        [
+          -0.0974964457491297,
+          -0.013499873847171185,
+          -0.0012536446726800373
+        ],
+        [
+          -0.013499873847171185,
+          -0.1502732212862821,
+          -0.0014380041833682786
+        ],
+        [
+          -0.0012536446726800373,
+          -0.0014380041833682786,
+          -0.16343411151702655
+        ]
+      ],
+      "element": "1H"
+    },
+    "H24": {
+      "hfc": [
+        [
+          -0.5879403208277699,
+          -0.09936858684476384,
+          0.020246242522162814
+        ],
+        [
+          -0.09936858684476384,
+          -0.24133135715569926,
+          -0.03507588367868531
+        ],
+        [
+          0.020246242522162814,
+          -0.03507588367868531,
+          -0.4917439069830418
+        ]
+      ],
+      "element": "1H"
+    },
+    "H25": {
+      "hfc": [
+        [
+          0.4757058189693628,
+          0.04192216331430798,
+          -0.009219164950610032
+        ],
+        [
+          0.04192216331430798,
+          0.4626043995485179,
+          -0.008270010824615088
+        ],
+        [
+          -0.009219164950610032,
+          -0.008270010824615088,
+          0.4256099875424768
+        ]
+      ],
+      "element": "1H"
+    },
+    "H26": {
+      "hfc": [
+        [
+          0.4757058189693628,
+          0.04192216331430798,
+          -0.009219164950610032
+        ],
+        [
+          0.04192216331430798,
+          0.4626043995485179,
+          -0.008270010824615088
+        ],
+        [
+          -0.009219164950610032,
+          -0.008270010824615088,
+          0.4256099875424768
+        ]
+      ],
+      "element": "1H"
+    },
+    "H27": {
+      "hfc": [
+        [
+          0.4757058189693628,
+          0.04192216331430798,
+          -0.009219164950610032
+        ],
+        [
+          0.04192216331430798,
+          0.4626043995485179,
+          -0.008270010824615088
+        ],
+        [
+          -0.009219164950610032,
+          -0.008270010824615088,
+          0.4256099875424768
+        ]
+      ],
+      "element": "1H"
+    },
+    "H28": {
+      "hfc": [
+        [
+          -0.0016164166130665763,
+          -0.05251748280599088,
+          0.006319368259913701
+        ],
+        [
+          -0.05251748280599088,
+          0.06898138181854979,
+          -0.014636955732448336
+        ],
+        [
+          0.006319368259913701,
+          -0.014636955732448336,
+          -0.03857276730077194
+        ]
+      ],
+      "element": "1H"
+    },
+    "H29": {
+      "hfc": [
+        [
+          0.3959578417266198,
+          -0.007471912555764704,
+          0.005198938201408392
+        ],
+        [
+          -0.007471912555764704,
+          0.4884254357906535,
+          -0.04955226822440518
+        ],
+        [
+          0.005198938201408392,
+          -0.04955226822440518,
+          0.3943985170910567
+        ]
+      ],
+      "element": "1H"
+    },
+    "H30": {
+      "hfc": [
+        [
+          0.3919863810415357,
+          -0.005512944077677396,
+          -0.004488856731209167
+        ],
+        [
+          -0.005512944077677396,
+          0.505870603166553,
+          0.013284589515335241
+        ],
+        [
+          -0.004488856731209167,
+          0.013284589515335241,
+          0.37210409987595744
+        ]
+      ],
+      "element": "1H"
+    },
+    "H31": {
+      "hfc": [
+        [
+          0.035008086955399954,
+          0.01450136228587763,
+          -0.007418388826855214
+        ],
+        [
+          0.01450136228587763,
+          -0.028802902650493168,
+          -0.0067939453229111735
+        ],
+        [
+          -0.007418388826855214,
+          -0.0067939453229111735,
+          -0.06633730961042102
+        ]
+      ],
+      "element": "1H"
+    },
+    "N10": {
+      "hfc": [
+        [
+          -0.018280137546887572,
+          0.004802862607478172,
+          0.028656604458140562
+        ],
+        [
+          0.004802862607478172,
+          0.0036360453172513056,
+          0.08879943450943668
+        ],
+        [
+          0.028656604458140562,
+          0.08879943450943668,
+          0.5499491780478144
+        ]
+      ],
+      "element": "14N"
+    },
+    "N6-H1": {
+      "hfc": -0.63,
+      "element": "14N"
+    },
+    "N6-H2": {
+      "hfc": -0.66,
+      "element": "14N"
+    },
+    "C8-H": {
+      "hfc": -0.55,
+      "element": "1H"
+    }
+  },
+  "info": {
+    "units": "mT",
+    "name": "Flavin adenine dinucleotide biradical"
+  }
+}
\ No newline at end of file