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Summary Geometry Related PDB entries

X48

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.40Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C5	C10	sing	1.40Å	1.40Å	Aromatic
C5	C4	sing	1.47Å	1.51Å
C3	C4	sing	1.51Å	1.40Å
C3	C2	sing	1.51Å	1.38Å
C4	N	doub	1.31Å	1.37Å
C2	C1	doub	1.34Å	1.37Å
N	C	sing	1.34Å	1.36Å
C1	C	sing	1.47Å	1.40Å
C1	O1	sing	1.36Å	1.39Å
C	O	doub	1.22Å	1.22Å
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.08Å	1.08Å
O1	H4	sing	0.97Å	0.95Å
C10	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	119.6°	120.2°
C7	C8	C9	121.1°	120.3°
C7	C8	H7	119.5°	119.8°
C8	C7	H8	120.2°	119.9°
C7	C6	C5	119.4°	119.8°
C6	C7	H8	120.2°	119.9°
C7	C6	H9	120.3°	120.1°
C8	C9	C10	119.5°	120.2°
C8	C9	H6	120.3°	119.9°
C9	C8	H7	119.4°	119.8°
C6	C5	C10	120.8°	119.6°
C6	C5	C4	121.3°	120.2°
C5	C6	H9	120.3°	120.1°
C9	C10	C5	119.7°	119.8°
C9	C10	H5	120.2°	120.1°
C10	C9	H6	120.2°	119.9°
C10	C5	C4	117.9°	120.2°
C5	C10	H5	120.2°	120.1°
C5	C4	C3	122.4°	120.3°
C5	C4	N	116.9°	120.3°
C4	C3	C2	118.9°	117.7°
C3	C4	N	120.7°	119.4°
C4	C3	H1	107.1°	107.8°
C4	C3	H2	107.1°	107.8°
C3	C2	C1	119.8°	117.6°
C2	C3	H1	107.0°	107.8°
C2	C3	H2	107.1°	107.9°
C3	C2	H3	120.1°	121.2°
C4	N	C	120.5°	122.6°
C2	C1	C	120.8°	120.1°
C2	C1	O1	120.5°	120.0°
C1	C2	H3	120.1°	121.2°
N	C	C1	119.2°	122.5°
N	C	O	119.2°	118.7°
C	C1	O1	118.7°	119.9°
C1	C	O	121.5°	118.7°
C1	O1	H4	109.5°	114.0°
H1	C3	H2	109.5°	107.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H8	180.0°	179.7°
C7	C8	C9	H7	180.0°	180.0°
C8	C7	C6	C5	0.2°	0.5°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	H6	179.8°	180.0°
C8	C7	C6	H9	179.8°	180.0°
C6	C7	C8	C9	0.1°	0.2°
C7	C6	C5	H9	180.0°	179.5°
C7	C6	C5	C10	0.0°	0.5°
C7	C6	C5	C4	179.8°	179.8°
C6	C7	C8	H7	179.9°	179.8°
C8	C9	C10	H6	180.0°	179.9°
C8	C9	C10	C5	0.4°	0.0°
C8	C9	C10	H5	179.6°	179.9°
C9	C8	C7	H8	180.0°	180.0°
C6	C5	C10	C9	0.3°	0.2°
C6	C5	C10	C4	179.8°	179.7°
C6	C5	C4	C3	39.8°	0.3°
C6	C5	C4	N	141.9°	179.8°
C6	C5	C10	H5	179.7°	179.8°
C5	C6	C7	H8	179.8°	179.8°
C9	C10	C5	H5	180.0°	179.9°
C9	C10	C5	C4	179.9°	180.0°
C10	C9	C8	H7	179.8°	180.0°
C10	C5	C4	C3	140.0°	180.0°
C10	C5	C4	N	38.3°	0.0°
C5	C10	C9	H6	179.6°	180.0°
C10	C5	C6	H9	180.0°	180.0°
C5	C4	C3	N	178.2°	180.0°
C5	C4	C3	C2	179.0°	180.0°
C5	C4	N	C	178.6°	180.0°
C5	C4	C3	H1	59.6°	57.9°
C5	C4	C3	H2	57.7°	57.9°
C4	C5	C10	H5	0.1°	0.1°
C4	C5	C6	H9	0.2°	0.2°
C4	C3	C2	H1	121.3°	122.0°
C4	C3	C2	H2	121.4°	122.1°
C4	C3	C2	C1	0.4°	0.3°
C3	C4	N	C	0.3°	0.0°
C4	C3	H1	H2	115.7°	115.9°
C4	C3	C2	H3	179.6°	180.0°
C2	C3	C4	N	0.8°	0.0°
C3	C2	C1	H3	180.0°	179.7°
C3	C2	C1	C	0.5°	0.5°
C3	C2	C1	O1	179.8°	180.0°
C2	C3	H1	H2	115.7°	116.1°
C4	N	C	C1	0.6°	0.2°
C4	N	C	O	179.6°	180.0°
N	C4	C3	H1	122.1°	122.1°
N	C4	C3	H2	120.6°	122.1°
C2	C1	C	N	1.0°	0.5°
C2	C1	C	O1	179.4°	179.5°
C2	C1	C	O	179.2°	179.7°
C1	C2	C3	H1	121.7°	122.3°
C1	C2	C3	H2	121.0°	121.8°
C2	C1	O1	H4	179.3°	180.0°
N	C	C1	O	179.8°	179.8°
N	C	C1	O1	179.6°	180.0°
C	C1	C2	H3	179.5°	179.8°
C	C1	O1	H4	0.1°	0.4°
O1	C1	C	O	0.2°	0.2°
O1	C1	C2	H3	0.1°	0.2°
H1	C3	C2	H3	58.3°	57.9°
H2	C3	C2	H3	59.0°	57.9°
H5	C10	C9	H6	0.4°	0.0°
H6	C9	C8	H7	0.2°	0.0°
H7	C8	C7	H8	0.0°	0.0°
H8	C7	C6	H9	0.2°	0.2°

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