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Summary Geometry Related PDB entries

BNF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	doub	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	sing	1.38Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	sing	1.38Å	1.41Å	Aromatic
C5	C12	sing	1.51Å	1.51Å
C6	H6	sing	1.08Å	1.10Å
C12	N13	sing	1.46Å	1.47Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
N13	C14	sing	1.35Å	1.33Å
N13	H13	sing	0.97Å	1.02Å
C14	O16	doub	1.21Å	1.24Å
C14	H14	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.0°	120.1°
C2	C1	H1	119.6°	119.9°
C1	C2	C3	119.6°	119.9°
C1	C2	H2	119.3°	120.0°
C6	C1	H1	120.5°	120.0°
C1	C6	C5	121.7°	120.0°
C1	C6	H6	118.9°	120.0°
C3	C2	H2	121.1°	120.0°
C2	C3	C4	119.8°	120.0°
C2	C3	H3	120.2°	120.0°
C4	C3	H3	120.0°	120.0°
C3	C4	C5	120.9°	120.0°
C3	C4	H4	119.8°	119.9°
C5	C4	H4	119.3°	120.0°
C4	C5	C6	117.9°	120.0°
C4	C5	C12	121.4°	120.0°
C6	C5	C12	120.8°	120.0°
C5	C6	H6	119.4°	120.0°
C5	C12	N13	109.7°	109.5°
C5	C12	H121	112.1°	109.4°
C5	C12	H122	112.1°	109.5°
N13	C12	H121	112.1°	109.5°
N13	C12	H122	112.2°	109.5°
C12	N13	C14	124.4°	120.1°
C12	N13	H13	123.5°	120.0°
H121	C12	H122	98.3°	109.5°
C14	N13	H13	112.1°	120.0°
N13	C14	O16	122.9°	120.0°
N13	C14	H14	122.2°	120.1°
O16	C14	H14	114.9°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	1.9°	0.1°
C1	C2	C3	H3	178.0°	180.0°
C2	C1	C6	C5	2.1°	0.4°
C2	C1	C6	H6	177.9°	180.0°
C6	C1	C2	C3	2.1°	0.2°
C6	C1	C2	H2	177.9°	179.9°
C1	C6	C5	C4	1.9°	0.4°
C1	C6	C5	H6	180.0°	179.6°
C1	C6	C5	C12	179.5°	179.8°
H1	C1	C2	C3	177.9°	180.0°
H1	C1	C2	H2	2.1°	0.1°
H1	C1	C6	C5	177.9°	179.8°
H1	C1	C6	H6	2.1°	0.2°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	1.8°	0.1°
C2	C3	C4	H4	178.2°	180.0°
H2	C2	C3	C4	178.1°	179.9°
H2	C2	C3	H3	2.0°	0.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	1.8°	0.1°
C3	C4	C5	C12	179.7°	179.9°
H3	C3	C4	C5	178.2°	180.0°
H3	C3	C4	H4	1.8°	0.2°
C4	C5	C6	C12	178.5°	179.8°
C4	C5	C6	H6	178.1°	180.0°
C4	C5	C12	N13	126.3°	90.0°
C4	C5	C12	H121	108.5°	30.0°
C4	C5	C12	H122	1.0°	150.0°
H4	C4	C5	C6	178.2°	179.7°
H4	C4	C5	C12	0.3°	0.1°
C6	C5	C12	N13	55.3°	90.2°
C6	C5	C12	H121	70.0°	149.7°
C6	C5	C12	H122	179.5°	29.8°
C12	C5	C6	H6	0.5°	0.2°
C5	C12	N13	H121	125.2°	120.0°
C5	C12	N13	H122	125.2°	120.0°
C5	C12	H121	H122	118.0°	120.0°
C5	C12	N13	C14	149.2°	180.0°
C5	C12	N13	H13	30.8°	0.0°
N13	C12	H121	H122	118.1°	120.0°
C12	N13	C14	H13	180.0°	180.0°
C12	N13	C14	O16	2.2°	0.0°
C12	N13	C14	H14	177.7°	179.8°
H121	C12	N13	C14	23.9°	60.0°
H121	C12	N13	H13	156.0°	120.0°
H122	C12	N13	C14	85.6°	60.0°
H122	C12	N13	H13	94.5°	120.0°
N13	C14	O16	H14	180.0°	179.8°
H13	N13	C14	O16	177.7°	180.0°
H13	N13	C14	H14	2.3°	0.2°

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