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Summary Geometry Related PDB entries

OBA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.39Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.40Å	1.38Å	Aromatic
C3	N13	sing	1.39Å	1.35Å
C4	C5	sing	1.40Å	1.40Å	Aromatic
C4	C10	sing	1.47Å	1.47Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C10	O11	doub	1.21Å	1.32Å
C10	O12	sing	1.35Å	1.18Å
O12	H12	sing	0.97Å	0.95Å
N13	C14	sing	1.35Å	1.35Å
N13	H13	sing	0.97Å	1.02Å
C14	O15	doub	1.21Å	1.27Å
C14	C16	sing	1.49Å	1.58Å
C16	O17	doub	1.21Å	1.17Å
C16	O18	sing	1.34Å	1.40Å
O18	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.2°	120.4°
C2	C1	H1	120.5°	119.8°
C1	C2	C3	120.7°	120.1°
C1	C2	H2	119.4°	119.9°
C6	C1	H1	119.3°	119.8°
C1	C6	C5	119.6°	120.4°
C1	C6	H6	120.3°	119.8°
C3	C2	H2	119.9°	120.0°
C2	C3	C4	118.2°	119.6°
C2	C3	N13	122.3°	120.2°
C4	C3	N13	119.4°	120.2°
C3	C4	C5	120.6°	119.7°
C3	C4	C10	120.2°	120.2°
C3	N13	C14	130.6°	120.1°
C3	N13	H13	114.9°	120.0°
C5	C4	C10	119.3°	120.1°
C4	C5	C6	120.5°	119.9°
C4	C5	H5	120.7°	120.1°
C4	C10	O11	109.5°	120.0°
C4	C10	O12	126.0°	120.0°
C6	C5	H5	118.8°	120.0°
C5	C6	H6	120.1°	119.9°
O11	C10	O12	124.2°	120.0°
C10	O12	H12	126.0°	120.0°
C14	N13	H13	114.5°	120.0°
N13	C14	O15	122.4°	119.9°
N13	C14	C16	109.8°	120.1°
O15	C14	C16	125.9°	120.0°
C14	C16	O17	131.3°	120.0°
C14	C16	O18	113.8°	120.1°
O17	C16	O18	114.3°	120.0°
C16	O18	H18	113.8°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	5.3°	0.2°
C1	C2	C3	N13	177.2°	180.0°
C2	C1	C6	C5	2.2°	0.0°
C2	C1	C6	H6	177.8°	180.0°
C6	C1	C2	C3	2.1°	0.0°
C6	C1	C2	H2	177.9°	180.0°
C1	C6	C5	C4	3.2°	0.3°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	176.8°	179.9°
H1	C1	C2	C3	177.9°	180.0°
H1	C1	C2	H2	2.1°	0.0°
H1	C1	C6	C5	177.9°	180.0°
H1	C1	C6	H6	2.2°	0.0°
C2	C3	C4	N13	177.5°	179.7°
C2	C3	C4	C5	4.3°	0.5°
C2	C3	C4	C10	174.2°	180.0°
C2	C3	N13	C14	6.7°	35.9°
C2	C3	N13	H13	173.3°	144.1°
H2	C2	C3	C4	174.7°	179.7°
H2	C2	C3	N13	2.7°	0.0°
C3	C4	C5	C10	178.5°	179.5°
C3	C4	C5	C6	0.1°	0.5°
C3	C4	C5	H5	179.9°	179.7°
C3	C4	C10	O11	156.4°	5.8°
C3	C4	C10	O12	29.2°	174.2°
C4	C3	N13	C14	175.8°	144.4°
C4	C3	N13	H13	4.1°	35.7°
N13	C3	C4	C5	178.2°	179.8°
N13	C3	C4	C10	3.3°	0.2°
C3	N13	C14	H13	180.0°	180.0°
C3	N13	C14	O15	0.8°	3.1°
C3	N13	C14	C16	165.8°	176.9°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	H6	176.8°	179.7°
C5	C4	C10	O11	22.1°	173.7°
C5	C4	C10	O12	152.2°	6.3°
C10	C4	C5	C6	178.4°	180.0°
C10	C4	C5	H5	1.6°	0.2°
C4	C10	O11	O12	174.5°	180.0°
C4	C10	O12	H12	180.0°	179.9°
H5	C5	C6	H6	3.2°	0.1°
O11	C10	O12	H12	6.4°	0.1°
N13	C14	O15	C16	162.5°	180.0°
N13	C14	C16	O17	141.9°	0.0°
N13	C14	C16	O18	47.4°	180.0°
H13	N13	C14	O15	179.1°	176.9°
H13	N13	C14	C16	14.1°	3.1°
O15	C14	C16	O17	53.7°	180.0°
O15	C14	C16	O18	116.9°	0.0°
C14	C16	O17	O18	170.6°	180.0°
C14	C16	O18	H18	180.0°	180.0°
O17	C16	O18	H18	7.7°	0.0°

227344

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