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Summary Geometry PCM/PTM Related PDB entries

A1BYJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.18Å
C1	N1	sing	1.35Å	1.42Å
N1	C2	sing	1.47Å	1.28Å
N1	C9	sing	1.47Å	1.46Å
C2	C3	sing	1.51Å	1.36Å
C3	C4	doub	1.38Å	1.51Å	Aromatic
C3	C8	sing	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.33Å	Aromatic
C5	C6	doub	1.38Å	1.55Å	Aromatic
C6	C7	sing	1.38Å	1.32Å	Aromatic
C7	C8	doub	1.38Å	1.51Å	Aromatic
C8	C9	sing	1.51Å	1.70Å
C1	H1	sing	1.08Å	1.08Å
C2	H3	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	119.8°	120.0°
O1	C1	H1	120.1°	120.0°
C1	N1	C2	130.7°	126.5°
C1	N1	C9	123.2°	126.6°
N1	C1	H1	120.1°	120.0°
C2	N1	C9	106.1°	106.9°
N1	C2	C3	121.5°	107.7°
N1	C2	H3	106.4°	109.8°
N1	C2	H2	106.4°	109.9°
N1	C9	C8	99.9°	107.7°
N1	C9	H8	111.8°	109.8°
N1	C9	H9	111.8°	109.8°
C2	C3	C4	136.0°	131.2°
C2	C3	C8	105.3°	108.9°
C3	C2	H3	106.4°	109.8°
C3	C2	H2	106.4°	109.8°
C4	C3	C8	118.6°	119.9°
C3	C4	C5	119.2°	120.1°
C3	C4	H4	120.4°	119.9°
C3	C8	C7	122.6°	120.0°
C3	C8	C9	104.6°	108.8°
C4	C5	C6	121.2°	119.9°
C5	C4	H4	120.4°	119.9°
C4	C5	H5	119.4°	120.0°
C5	C6	C7	120.5°	119.9°
C6	C5	H5	119.4°	120.0°
C5	C6	H6	119.8°	120.0°
C6	C7	C8	117.9°	120.1°
C7	C6	H6	119.8°	120.1°
C6	C7	H7	121.1°	119.9°
C7	C8	C9	132.8°	131.2°
C8	C7	H7	121.0°	120.0°
C8	C9	H8	111.8°	110.0°
C8	C9	H9	111.8°	109.7°
H3	C2	H2	109.5°	109.8°
H8	C9	H9	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	H1	180.0°	179.8°
O1	C1	N1	C2	179.4°	0.3°
O1	C1	N1	C9	3.2°	179.9°
C1	N1	C2	C9	177.8°	179.7°
C1	N1	C2	C3	164.2°	180.0°
C1	N1	C9	C8	167.7°	179.8°
C1	N1	C2	H3	42.5°	60.5°
C1	N1	C2	H2	74.1°	60.4°
C1	N1	C9	H8	73.9°	60.4°
C1	N1	C9	H9	49.2°	60.4°
N1	C2	C3	H3	121.7°	119.5°
N1	C2	C3	H2	121.7°	119.6°
N1	C2	C3	C4	167.7°	179.9°
N1	C2	C3	C8	11.6°	0.0°
C2	N1	C9	C8	14.3°	0.4°
C2	N1	C1	H1	0.6°	180.0°
N1	C2	H3	H2	114.6°	120.9°
C2	N1	C9	H8	104.1°	119.3°
C2	N1	C9	H9	132.8°	119.8°
C9	N1	C2	C3	18.1°	0.3°
N1	C9	C8	C3	8.6°	0.4°
N1	C9	C8	C7	171.0°	179.9°
N1	C9	C8	H8	118.4°	119.7°
N1	C9	C8	H9	118.4°	119.5°
C9	N1	C1	H1	176.8°	0.3°
C9	N1	C2	H3	139.7°	119.8°
C9	N1	C2	H2	103.6°	119.3°
N1	C9	H8	H9	124.5°	120.8°
C2	C3	C4	C8	179.2°	180.0°
C2	C3	C4	C5	179.5°	180.0°
C2	C3	C8	C7	179.7°	180.0°
C2	C3	C8	C9	0.1°	0.3°
C3	C2	H3	H2	114.6°	120.8°
C2	C3	C4	H4	0.5°	0.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C8	C7	0.3°	0.0°
C4	C3	C8	C9	179.3°	179.8°
C4	C3	C2	H3	46.0°	60.4°
C4	C3	C2	H2	70.6°	60.4°
C3	C4	C5	H5	179.9°	180.0°
C8	C3	C4	C5	0.3°	0.0°
C3	C8	C7	C6	0.2°	0.0°
C3	C8	C7	C9	179.5°	179.7°
C8	C3	C2	H3	133.3°	119.5°
C8	C3	C2	H2	110.1°	119.6°
C8	C3	C4	H4	179.7°	180.0°
C3	C8	C7	H7	179.8°	180.0°
C3	C8	C9	H8	109.8°	119.2°
C3	C8	C9	H9	127.1°	119.9°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.1°	0.0°
C4	C5	C6	H6	180.0°	180.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.1°	0.0°
C6	C5	C4	H4	179.8°	180.0°
C5	C6	C7	H7	179.9°	180.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	179.3°	179.7°
C7	C6	C5	H5	180.0°	180.0°
C8	C7	C6	H6	179.9°	180.0°
C7	C8	C9	H8	70.6°	60.5°
C7	C8	C9	H9	52.5°	60.4°
C9	C8	C7	H7	0.7°	0.4°
C8	C9	H8	H9	124.5°	120.8°
H4	C4	C5	H5	0.1°	0.0°
H5	C5	C6	H6	0.0°	0.0°
H6	C6	C7	H7	0.1°	0.1°

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