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Summary Geometry Related PDB entries

172

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.37Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
C1	O17	sing	1.36Å	1.36Å
C2	C3	sing	1.40Å	1.35Å	Aromatic
C2	HC2	sing	1.08Å	1.08Å
C3	C4	doub	1.40Å	1.26Å	Aromatic
C3	N10	sing	1.36Å	1.36Å	Aromatic
C4	C5	sing	1.39Å	1.35Å	Aromatic
C4	N12	sing	1.39Å	1.37Å	Aromatic
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	HC5	sing	1.08Å	1.08Å
C6	HC6	sing	1.08Å	1.08Å
N10	C11	doub	1.31Å	1.41Å	Aromatic
C11	N12	sing	1.36Å	1.42Å	Aromatic
C11	N14	sing	1.38Å	1.36Å
N12	H12	sing	0.97Å	1.00Å
N14	H141	sing	0.97Å	1.00Å
N14	H142	sing	0.97Å	1.00Å
O17	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.0°	120.3°
C2	C1	O17	119.6°	119.8°
C1	C2	C3	116.9°	119.8°
C1	C2	HC2	121.5°	120.1°
C6	C1	O17	120.4°	119.8°
C1	C6	C5	118.4°	120.4°
C1	C6	HC6	120.8°	119.8°
C1	O17	H17	109.5°	106.9°
C3	C2	HC2	121.5°	120.1°
C2	C3	C4	124.1°	119.5°
C2	C3	N10	120.9°	133.4°
C4	C3	N10	115.0°	107.1°
C3	C4	C5	124.0°	120.1°
C3	C4	N12	112.5°	106.1°
C3	N10	C11	99.5°	109.7°
C5	C4	N12	123.4°	133.8°
C4	C5	C6	116.6°	119.9°
C4	C5	HC5	121.7°	120.1°
C4	N12	C11	100.2°	107.3°
C4	N12	H12	129.9°	126.4°
C6	C5	HC5	121.7°	120.0°
C5	C6	HC6	120.8°	119.8°
N10	C11	N12	112.8°	109.8°
N10	C11	N14	123.2°	125.1°
N12	C11	N14	124.0°	125.1°
C11	N12	H12	129.9°	126.3°
C11	N14	H141	126.4°	120.0°
C11	N14	H142	107.3°	120.0°
H141	N14	H142	126.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	O17	179.4°	179.9°
C1	C2	C3	HC2	180.0°	179.9°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	N10	177.9°	179.7°
C2	C1	C6	C5	0.7°	0.0°
C2	C1	C6	HC6	179.3°	180.0°
C2	C1	O17	H17	110.6°	89.9°
C6	C1	C2	C3	0.3°	0.1°
C6	C1	C2	HC2	179.7°	180.0°
C1	C6	C5	C4	0.4°	0.0°
C1	C6	C5	HC6	180.0°	180.0°
C1	C6	C5	HC5	179.5°	180.0°
C6	C1	O17	H17	68.8°	90.0°
O17	C1	C2	C3	179.7°	180.0°
O17	C1	C2	HC2	0.3°	0.1°
O17	C1	C6	C5	179.9°	180.0°
O17	C1	C6	HC6	0.1°	0.1°
C2	C3	C4	N10	178.4°	179.7°
C2	C3	C4	C5	0.7°	0.0°
C2	C3	C4	N12	178.5°	180.0°
C2	C3	N10	C11	178.4°	179.9°
HC2	C2	C3	C4	179.6°	180.0°
HC2	C2	C3	N10	2.1°	0.4°
C3	C4	C5	N12	177.5°	179.9°
C3	C4	C5	C6	0.2°	0.0°
C3	C4	C5	HC5	179.8°	180.0°
C4	C3	N10	C11	0.1°	0.5°
C3	C4	N12	C11	0.2°	0.0°
C3	C4	N12	H12	179.8°	179.9°
N10	C3	C4	C5	177.7°	179.8°
N10	C3	C4	N12	0.1°	0.3°
C3	N10	C11	N12	0.2°	0.5°
C3	N10	C11	N14	179.4°	179.9°
C4	C5	C6	HC5	180.0°	180.0°
C4	C5	C6	HC6	179.6°	180.0°
C5	C4	N12	C11	177.6°	180.0°
C5	C4	N12	H12	2.4°	0.2°
N12	C4	C5	C6	177.8°	180.0°
N12	C4	C5	HC5	2.3°	0.0°
C4	N12	C11	N10	0.2°	0.3°
C4	N12	C11	H12	180.0°	179.9°
C4	N12	C11	N14	179.4°	179.9°
HC5	C5	C6	HC6	0.5°	0.0°
N10	C11	N12	N14	179.2°	179.7°
N10	C11	N12	H12	179.8°	179.6°
N10	C11	N14	H141	179.6°	0.4°
N10	C11	N14	H142	0.4°	179.4°
N12	C11	N14	H141	0.5°	180.0°
N12	C11	N14	H142	179.6°	0.2°
N14	C11	N12	H12	0.6°	0.1°
C11	N14	H141	H142	180.0°	179.7°

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