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Summary Geometry Related PDB entries

P6X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.54Å
C1	C3	doub	1.38Å	1.40Å	Aromatic
C1	C4	sing	1.38Å	1.37Å	Aromatic
C2	S5	sing	1.81Å	1.72Å
C3	C6	sing	1.38Å	1.40Å	Aromatic
C4	C7	doub	1.38Å	1.39Å	Aromatic
S5	C8	sing	1.76Å	1.70Å
C6	C9	doub	1.38Å	1.44Å	Aromatic
C7	C9	sing	1.38Å	1.40Å	Aromatic
C8	N11	doub	1.33Å	1.34Å	Aromatic
C8	N12	sing	1.33Å	1.37Å	Aromatic
N11	C14	sing	1.33Å	1.34Å	Aromatic
N12	N15	doub	1.29Å	1.33Å	Aromatic
C14	C16	doub	1.40Å	1.40Å	Aromatic
N15	C16	sing	1.32Å	1.35Å	Aromatic
C14	O17	sing	1.36Å	1.30Å
C16	H23	sing	1.08Å	1.08Å
C2	H18	sing	1.09Å	1.10Å
C2	H19	sing	1.09Å	1.10Å
C3	H20	sing	1.08Å	1.08Å
C4	H21	sing	1.08Å	1.08Å
C7	H22	sing	1.08Å	1.08Å
O17	H24	sing	0.97Å	0.95Å
CL13	C9	sing	1.74Å	1.68Å
CL10	C6	sing	1.74Å	1.71Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	119.2°	120.0°
C2	C1	C4	122.4°	120.0°
C1	C2	S5	119.4°	109.5°
C1	C2	H18	106.9°	109.5°
C1	C2	H19	107.0°	109.5°
C3	C1	C4	118.4°	120.0°
C1	C3	C6	123.2°	120.0°
C1	C3	H20	118.4°	120.0°
C1	C4	C7	121.4°	120.1°
C1	C4	H21	119.3°	120.0°
C2	S5	C8	104.9°	100.0°
S5	C2	H18	106.9°	109.5°
S5	C2	H19	106.9°	109.5°
C3	C6	C9	116.4°	120.0°
C6	C3	H20	118.4°	120.0°
C3	C6	CL10	117.3°	120.0°
C4	C7	C9	120.4°	120.0°
C7	C4	H21	119.3°	119.9°
C4	C7	H22	119.8°	120.1°
S5	C8	N11	122.4°	119.6°
S5	C8	N12	114.2°	119.7°
C6	C9	C7	120.1°	120.0°
C6	C9	CL13	120.8°	120.0°
C9	C6	CL10	126.2°	120.0°
C9	C7	H22	119.8°	120.0°
C7	C9	CL13	119.0°	120.0°
N11	C8	N12	123.3°	120.7°
C8	N11	C14	116.2°	119.4°
C8	N12	N15	120.8°	121.4°
N11	C14	C16	120.7°	118.7°
N11	C14	O17	120.1°	120.7°
N12	N15	C16	116.7°	120.6°
C14	C16	N15	122.0°	119.2°
C16	C14	O17	119.1°	120.7°
C14	C16	H23	119.0°	120.4°
N15	C16	H23	119.0°	120.4°
C14	O17	H24	109.5°	114.0°
H18	C2	H19	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C4	179.9°	179.7°
C1	C2	S5	H18	121.4°	120.1°
C1	C2	S5	H19	121.4°	120.0°
C2	C1	C3	C6	175.8°	180.0°
C2	C1	C4	C7	177.1°	179.9°
C1	C2	S5	C8	101.2°	180.0°
C1	C2	H18	H19	115.5°	120.0°
C2	C1	C3	H20	4.1°	0.0°
C2	C1	C4	H21	2.9°	0.1°
C3	C1	C2	S5	118.7°	90.0°
C1	C3	C6	H20	180.0°	180.0°
C3	C1	C4	C7	2.8°	0.2°
C1	C3	C6	C9	2.1°	0.0°
C3	C1	C2	H18	2.7°	150.0°
C3	C1	C2	H19	119.9°	30.0°
C3	C1	C4	H21	177.2°	179.8°
C1	C3	C6	CL10	173.3°	180.0°
C4	C1	C2	S5	61.3°	90.3°
C4	C1	C3	C6	4.1°	0.2°
C1	C4	C7	H21	180.0°	180.0°
C1	C4	C7	C9	0.3°	0.1°
C4	C1	C2	H18	177.3°	29.7°
C4	C1	C2	H19	60.1°	149.7°
C4	C1	C3	H20	175.9°	179.7°
C1	C4	C7	H22	179.7°	180.0°
C2	S5	C8	N11	6.8°	180.0°
C2	S5	C8	N12	170.2°	0.3°
S5	C2	H18	H19	115.5°	120.0°
C3	C6	C9	CL10	174.9°	180.0°
C3	C6	C9	C7	1.1°	0.3°
C3	C6	C9	CL13	177.3°	180.0°
C4	C7	C9	C6	2.3°	0.3°
C4	C7	C9	H22	180.0°	179.9°
C4	C7	C9	CL13	176.1°	180.0°
S5	C8	N11	N12	176.7°	179.7°
S5	C8	N11	C14	178.8°	180.0°
S5	C8	N12	N15	176.8°	180.0°
C8	S5	C2	H18	137.4°	60.0°
C8	S5	C2	H19	20.3°	60.0°
C6	C9	C7	CL13	178.4°	179.7°
C9	C6	C3	H20	177.9°	180.0°
C6	C9	C7	H22	177.7°	179.8°
C9	C7	C4	H21	179.7°	179.9°
C7	C9	C6	CL10	176.0°	179.7°
N11	C8	N12	N15	0.2°	0.3°
C8	N11	C14	C16	5.0°	0.0°
C8	N11	C14	O17	179.6°	180.0°
N12	C8	N11	C14	4.5°	0.3°
C8	N12	N15	C16	4.2°	0.0°
N11	C14	C16	O17	175.5°	180.0°
N11	C14	C16	N15	1.2°	0.2°
N11	C14	C16	H23	178.8°	179.9°
N11	C14	O17	H24	0.0°	90.0°
N12	N15	C16	C14	3.5°	0.2°
N12	N15	C16	H23	176.5°	179.9°
C14	C16	N15	H23	180.0°	179.7°
C16	C14	O17	H24	175.5°	90.0°
N15	C16	C14	O17	176.6°	179.8°
O17	C14	C16	H23	3.4°	0.1°
H20	C3	C6	CL10	6.7°	0.1°
H21	C4	C7	H22	0.3°	0.0°
H22	C7	C9	CL13	3.9°	0.1°
CL13	C9	C6	CL10	2.4°	0.0°

222415

PDB entries from 2024-07-10

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