Summary Geometry PCM/PTM Related PDB entries

Q33

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.40Å	Aromatic
C8	C9	doub	1.38Å	1.40Å	Aromatic
C4	C9	sing	1.39Å	1.40Å	Aromatic
C4	N3	sing	1.40Å	1.39Å
N3	C2	sing	1.35Å	1.35Å
C2	O1	doub	1.22Å	1.21Å
C2	C10	sing	1.48Å	1.48Å
C17	C10	doub	1.40Å	1.39Å	Aromatic
C17	C15	sing	1.38Å	1.40Å	Aromatic
CL16	C15	sing	1.74Å	1.71Å
C10	C11	sing	1.39Å	1.40Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.39Å	1.40Å	Aromatic
C14	C12	sing	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.48Å	1.47Å
C13	N20	sing	1.35Å	1.35Å
C13	O19	doub	1.22Å	1.22Å
N20	C21	sing	1.47Å	1.46Å
C26	C27	doub	1.38Å	1.41Å	Aromatic
C26	C25	sing	1.38Å	1.40Å	Aromatic
C27	C22	sing	1.38Å	1.38Å	Aromatic
C25	C24	doub	1.38Å	1.39Å	Aromatic
C22	C21	sing	1.51Å	1.52Å
C22	C23	doub	1.38Å	1.41Å	Aromatic
C24	C23	sing	1.38Å	1.40Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C21	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.09Å	1.10Å
C24	H9	sing	1.08Å	1.08Å
C26	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
N20	H14	sing	0.97Å	1.00Å
C23	H15	sing	1.08Å	1.08Å
C25	H16	sing	1.08Å	1.08Å
C27	H17	sing	1.08Å	1.08Å
C17	CL1	sing	1.74Å	11.74Å
C14	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C6	C5	120.4°	120.0°
C6	C7	C8	121.5°	120.2°
C7	C6	H3	119.8°	120.0°
C6	C7	H4	119.3°	119.9°
C6	C5	C4	118.6°	119.9°
C6	C5	H2	120.7°	120.0°
C5	C6	H3	119.8°	120.0°
C7	C8	C9	118.5°	120.1°
C8	C7	H4	119.2°	119.9°
C7	C8	H5	120.8°	120.0°
C5	C4	C9	120.5°	119.9°
C5	C4	N3	120.8°	120.0°
C4	C5	H2	120.7°	120.1°
C8	C9	C4	120.4°	119.9°
C9	C8	H5	120.7°	119.9°
C8	C9	H11	119.8°	120.0°
C9	C4	N3	118.6°	120.1°
C4	C9	H11	119.8°	120.1°
C4	N3	C2	125.7°	120.0°
C4	N3	H1	117.1°	120.0°
N3	C2	O1	119.9°	120.0°
N3	C2	C10	119.4°	120.0°
C2	N3	H1	117.1°	120.0°
O1	C2	C10	120.7°	120.0°
C2	C10	C17	121.6°	120.1°
C2	C10	C11	118.6°	120.0°
C10	C17	C15	116.7°	120.1°
C17	C10	C11	119.8°	119.9°
C10	C17	CL1	163.3°	119.9°
C17	C15	CL16	119.4°	119.9°
C17	C15	C14	125.3°	120.3°
C15	C17	CL1	76.9°	120.0°
CL16	C15	C14	115.4°	119.8°
C10	C11	C12	121.4°	119.7°
C10	C11	H12	119.3°	120.2°
C15	C14	C12	117.1°	120.1°
C15	C14	H6	121.4°	120.0°
C11	C12	C14	119.8°	119.9°
C11	C12	C13	120.1°	120.0°
C12	C11	H12	119.3°	120.1°
C14	C12	C13	120.1°	120.1°
C12	C14	H6	121.4°	119.9°
C12	C13	N20	120.1°	120.0°
C12	C13	O19	117.7°	120.0°
N20	C13	O19	122.2°	120.0°
C13	N20	C21	120.3°	120.0°
C13	N20	H14	119.9°	120.0°
N20	C21	C22	110.7°	109.5°
N20	C21	H7	109.1°	109.4°
N20	C21	H8	109.2°	109.4°
C21	N20	H14	119.9°	120.0°
C27	C26	C25	121.7°	120.0°
C26	C27	C22	119.6°	120.0°
C27	C26	H10	119.2°	120.1°
C26	C27	H17	120.2°	120.0°
C26	C25	C24	118.9°	120.0°
C25	C26	H10	119.1°	119.9°
C26	C25	H16	120.6°	120.0°
C27	C22	C21	120.8°	120.0°
C27	C22	C23	118.8°	120.0°
C22	C27	H17	120.2°	120.0°
C25	C24	C23	119.2°	120.0°
C25	C24	H9	120.4°	120.0°
C24	C25	H16	120.6°	120.0°
C21	C22	C23	120.4°	120.0°
C22	C21	H7	109.1°	109.5°
C22	C21	H8	109.2°	109.5°
C22	C23	C24	121.9°	120.0°
C22	C23	H15	119.0°	120.0°
C23	C24	H9	120.4°	120.0°
C24	C23	H15	119.0°	120.0°
H7	C21	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C6	C5	H3	180.0°	180.0°
C6	C7	C8	H4	180.0°	179.9°
C7	C6	C5	C4	0.3°	0.1°
C6	C7	C8	C9	0.3°	0.0°
C7	C6	C5	H2	179.7°	180.0°
C6	C7	C8	H5	179.7°	180.0°
C5	C6	C7	C8	0.4°	0.0°
C6	C5	C4	H2	180.0°	179.9°
C6	C5	C4	C9	0.6°	0.1°
C6	C5	C4	N3	178.5°	179.7°
C5	C6	C7	H4	179.6°	179.9°
C7	C8	C9	H5	180.0°	180.0°
C7	C8	C9	C4	1.2°	0.0°
C8	C7	C6	H3	179.6°	180.0°
C7	C8	C9	H11	178.8°	179.7°
C5	C4	C9	C8	1.4°	0.1°
C5	C4	C9	N3	177.9°	179.8°
C5	C4	N3	C2	95.5°	35.3°
C5	C4	N3	H1	84.4°	145.0°
C4	C5	C6	H3	179.7°	180.0°
C5	C4	C9	H11	178.7°	179.8°
C8	C9	C4	H11	180.0°	179.7°
C8	C9	C4	N3	179.3°	179.8°
C9	C8	C7	H4	179.6°	180.0°
C9	C4	N3	C2	86.5°	144.9°
C9	C4	N3	H1	93.5°	34.8°
C9	C4	C5	H2	179.4°	180.0°
C4	C9	C8	H5	178.8°	180.0°
C4	N3	C2	H1	180.0°	179.7°
C4	N3	C2	O1	0.6°	4.9°
C4	N3	C2	C10	178.3°	175.1°
N3	C4	C5	H2	1.5°	0.2°
N3	C4	C9	H11	0.7°	0.0°
N3	C2	O1	C10	178.9°	180.0°
N3	C2	C10	C17	76.7°	179.7°
N3	C2	C10	C11	102.3°	0.0°
O1	C2	C10	C17	104.4°	0.3°
O1	C2	C10	C11	76.6°	180.0°
O1	C2	N3	H1	179.4°	175.4°
C2	C10	C17	C11	178.9°	179.8°
C2	C10	C17	C15	178.5°	179.7°
C2	C10	C11	C12	179.3°	179.7°
C10	C2	N3	H1	1.7°	4.6°
C2	C10	C11	H12	0.7°	0.3°
C2	C10	C17	CL1	39.1°	0.2°
C10	C17	C15	CL1	169.6°	179.9°
C10	C17	C15	CL16	179.0°	180.0°
C10	C17	C15	C14	0.3°	0.1°
C17	C10	C11	C12	0.3°	0.0°
C17	C10	C11	H12	179.7°	180.0°
C17	C15	CL16	C14	178.9°	179.9°
C15	C17	C10	C11	0.5°	0.1°
C17	C15	C14	C12	0.7°	0.0°
C17	C15	C14	H6	179.3°	179.9°
CL16	C15	C14	C12	178.1°	180.0°
CL16	C15	C17	CL1	9.4°	0.1°
CL16	C15	C14	H6	1.9°	0.0°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C12	C14	1.3°	0.0°
C10	C11	C12	C13	179.5°	180.0°
C11	C10	C17	CL1	142.0°	180.0°
C15	C14	C12	C11	1.5°	0.0°
C15	C14	C12	H6	180.0°	180.0°
C15	C14	C12	C13	179.4°	180.0°
C14	C15	C17	CL1	169.3°	180.0°
C11	C12	C14	C13	179.1°	179.9°
C11	C12	C13	N20	143.8°	180.0°
C11	C12	C13	O19	36.3°	0.0°
C11	C12	C14	H6	178.5°	180.0°
C14	C12	C13	N20	35.4°	0.0°
C14	C12	C13	O19	144.5°	180.0°
C14	C12	C11	H12	178.7°	180.0°
C12	C13	N20	O19	179.9°	180.0°
C12	C13	N20	C21	178.8°	180.0°
C13	C12	C11	H12	0.5°	0.0°
C12	C13	N20	H14	1.2°	0.0°
C13	C12	C14	H6	0.6°	0.1°
C13	N20	C21	H14	180.0°	180.0°
C13	N20	C21	C22	106.9°	180.0°
C13	N20	C21	H7	13.2°	59.9°
C13	N20	C21	H8	132.9°	60.0°
O19	C13	N20	C21	1.3°	0.0°
O19	C13	N20	H14	178.7°	180.0°
N20	C21	C22	C27	55.5°	90.3°
N20	C21	C22	H7	120.2°	120.0°
N20	C21	C22	H8	120.2°	120.0°
N20	C21	C22	C23	124.6°	90.0°
N20	C21	H7	H8	119.4°	119.9°
C27	C26	C25	H10	180.0°	180.0°
C26	C27	C22	H17	180.0°	180.0°
C27	C26	C25	C24	0.1°	0.2°
C26	C27	C22	C21	179.8°	180.0°
C26	C27	C22	C23	0.4°	0.3°
C27	C26	C25	H16	179.9°	180.0°
C25	C26	C27	C22	0.5°	0.0°
C26	C25	C24	H16	180.0°	179.8°
C26	C25	C24	C23	0.4°	0.3°
C26	C25	C24	H9	179.6°	179.7°
C25	C26	C27	H17	179.5°	180.0°
C27	C22	C21	C23	179.9°	179.7°
C27	C22	C23	C24	0.1°	0.3°
C27	C22	C21	H7	64.7°	29.7°
C27	C22	C21	H8	175.7°	149.7°
C22	C27	C26	H10	179.5°	180.0°
C27	C22	C23	H15	179.9°	179.7°
C25	C24	C23	C22	0.5°	0.0°
C25	C24	C23	H9	180.0°	180.0°
C24	C25	C26	H10	179.9°	179.7°
C25	C24	C23	H15	179.5°	180.0°
C21	C22	C23	C24	179.8°	180.0°
C22	C21	H7	H8	119.4°	120.1°
C22	C21	N20	H14	73.1°	0.0°
C21	C22	C23	H15	0.2°	0.0°
C21	C22	C27	H17	0.3°	0.0°
C22	C23	C24	H15	180.0°	180.0°
C23	C22	C21	H7	115.2°	150.0°
C23	C22	C21	H8	4.4°	30.0°
C22	C23	C24	H9	179.5°	180.0°
C23	C22	C27	H17	179.6°	179.7°
C23	C24	C25	H16	179.6°	180.0°
H2	C5	C6	H3	0.2°	0.0°
H3	C6	C7	H4	0.4°	0.1°
H4	C7	C8	H5	0.3°	0.1°
H5	C8	C9	H11	1.2°	0.2°
H7	C21	N20	H14	166.7°	120.0°
H8	C21	N20	H14	47.1°	120.0°
H9	C24	C23	H15	0.5°	0.0°
H9	C24	C25	H16	0.4°	0.0°
H10	C26	C25	H16	0.1°	0.0°
H10	C26	C27	H17	0.5°	0.0°

Release date:	2022-12-28
Definition date:	2022-10-12
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	8B8Y