Summary Geometry PCM/PTM Related PDB entries

A1IKN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C10	doub	1.38Å	1.37Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
C10	N2	sing	1.32Å	1.34Å	Aromatic
C8	C7	doub	1.40Å	1.39Å	Aromatic
N3	C12	sing	1.36Å	1.39Å	Aromatic
N3	C6	doub	1.31Å	1.31Å	Aromatic
N2	C11	doub	1.32Å	1.34Å	Aromatic
C13	C12	doub	1.40Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C7	C11	sing	1.40Å	1.39Å	Aromatic
C7	C6	sing	1.48Å	1.46Å
C12	C17	sing	1.41Å	1.39Å	Aromatic
C6	N1	sing	1.37Å	1.38Å	Aromatic
C14	C15	doub	1.39Å	1.40Å	Aromatic
N1	C17	sing	1.38Å	1.39Å	Aromatic
N1	C5	sing	1.40Å	1.43Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C18	C5	doub	1.39Å	1.38Å	Aromatic
C18	C19	sing	1.38Å	1.37Å	Aromatic
C5	C4	sing	1.39Å	1.38Å	Aromatic
BR1	C19	sing	1.89Å	1.91Å
C19	C2	doub	1.38Å	1.37Å	Aromatic
C4	C3	doub	1.38Å	1.37Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.47Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C15	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C9	C8	118.6°	119.3°
C9	C10	N2	123.7°	121.1°
C10	C9	H8	120.7°	120.4°
C9	C10	H13	118.2°	119.4°
C9	C8	C7	119.3°	118.3°
C9	C8	H7	120.3°	120.8°
C8	C9	H8	120.7°	120.3°
C10	N2	C11	117.2°	121.9°
N2	C10	H13	118.2°	119.5°
C8	C7	C11	117.7°	118.9°
C8	C7	C6	118.1°	120.6°
C7	C8	H7	120.3°	120.9°
C12	N3	C6	104.7°	109.7°
N3	C12	C13	130.4°	133.3°
N3	C12	C17	110.2°	107.2°
N3	C6	C7	121.0°	125.1°
N3	C6	N1	112.6°	109.7°
N2	C11	C7	123.4°	120.6°
N2	C11	H9	118.3°	119.7°
C12	C13	C14	117.9°	119.8°
C13	C12	C17	119.3°	119.5°
C12	C13	H15	121.0°	120.1°
C13	C14	C15	122.1°	120.5°
C13	C14	H10	119.0°	119.8°
C14	C13	H15	121.0°	120.1°
C11	C7	C6	124.1°	120.6°
C7	C11	H9	118.3°	119.7°
C7	C6	N1	125.2°	125.1°
C12	C17	N1	105.2°	106.2°
C12	C17	C16	123.0°	119.9°
C6	N1	C17	105.8°	107.2°
C6	N1	C5	131.5°	126.4°
C14	C15	C16	120.8°	120.4°
C15	C14	H10	119.0°	119.7°
C14	C15	H16	119.6°	119.8°
C17	N1	C5	118.2°	126.4°
N1	C17	C16	131.2°	133.9°
N1	C5	C18	121.1°	120.1°
N1	C5	C4	118.1°	120.0°
C17	C16	C15	116.7°	119.9°
C17	C16	H11	121.6°	120.0°
C15	C16	H11	121.7°	120.1°
C16	C15	H16	119.6°	119.8°
C5	C18	C19	118.7°	119.9°
C18	C5	C4	120.1°	119.9°
C5	C18	H12	120.7°	120.0°
C18	C19	BR1	120.1°	120.0°
C18	C19	C2	122.8°	120.1°
C19	C18	H12	120.6°	120.1°
C5	C4	C3	118.9°	119.9°
C5	C4	H5	120.5°	120.1°
BR1	C19	C2	117.1°	120.0°
C19	C2	C3	117.3°	120.1°
C19	C2	C1	122.3°	120.0°
C4	C3	C2	121.4°	120.0°
C4	C3	H4	119.3°	119.9°
C3	C4	H5	120.5°	120.0°
C3	C2	C1	120.3°	119.9°
C2	C3	H4	119.3°	120.0°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C9	C8	H8	180.0°	179.9°
C9	C10	N2	H13	180.0°	179.8°
C10	C9	C8	C7	1.5°	0.1°
C9	C10	N2	C11	1.2°	0.5°
C10	C9	C8	H7	178.5°	180.0°
C8	C9	C10	N2	0.8°	0.2°
C9	C8	C7	H7	180.0°	179.9°
C9	C8	C7	C11	2.5°	0.1°
C9	C8	C7	C6	179.5°	179.7°
C8	C9	C10	H13	179.2°	180.0°
C10	N2	C11	C7	2.3°	0.5°
N2	C10	C9	H8	179.2°	179.7°
C10	N2	C11	H9	177.7°	179.5°
C8	C7	C6	N3	37.9°	15.0°
C8	C7	C11	N2	3.0°	0.2°
C8	C7	C11	C6	177.9°	179.7°
C8	C7	C6	N1	155.3°	164.8°
C7	C8	C9	H8	178.5°	180.0°
C8	C7	C11	H9	177.0°	179.7°
N3	C12	C13	C17	177.8°	179.6°
N3	C12	C13	C14	179.1°	179.6°
C12	N3	C6	C7	176.8°	179.8°
C12	N3	C6	N1	8.5°	0.0°
N3	C12	C17	N1	6.0°	0.3°
N3	C12	C17	C16	177.7°	180.0°
N3	C12	C13	H15	0.9°	0.5°
C6	N3	C12	C13	176.7°	179.8°
N3	C6	C7	C11	140.0°	165.3°
N3	C6	C7	N1	166.8°	179.7°
C6	N3	C12	C17	1.3°	0.2°
N3	C6	N1	C17	12.4°	0.2°
N3	C6	N1	C5	167.6°	179.8°
N2	C11	C7	H9	180.0°	179.9°
N2	C11	C7	C6	179.1°	180.0°
C11	N2	C10	H13	178.8°	179.8°
C12	C13	C14	H15	180.0°	179.9°
C12	C13	C14	C15	2.8°	0.7°
C13	C12	C17	N1	175.7°	180.0°
C13	C12	C17	C16	4.0°	0.3°
C12	C13	C14	H10	177.2°	179.6°
C14	C13	C12	C17	3.1°	0.0°
C13	C14	C15	H10	180.0°	178.9°
C13	C14	C15	C16	3.2°	1.1°
C13	C14	C15	H16	176.8°	180.0°
C11	C7	C6	N1	26.8°	15.0°
C11	C7	C8	H7	177.5°	180.0°
C7	C6	N1	C17	179.8°	180.0°
C7	C6	N1	C5	24.6°	0.0°
C6	C7	C8	H7	0.5°	0.3°
C6	C7	C11	H9	0.9°	0.0°
C12	C17	N1	C6	10.6°	0.3°
C12	C17	N1	C16	170.7°	179.7°
C12	C17	N1	C5	169.7°	179.7°
C12	C17	C16	C15	4.3°	0.1°
C12	C17	C16	H11	175.7°	180.0°
C17	C12	C13	H15	176.9°	179.9°
C6	N1	C17	C5	159.1°	180.0°
C6	N1	C17	C16	178.7°	180.0°
C6	N1	C5	C18	99.8°	115.0°
C6	N1	C5	C4	70.7°	65.0°
C14	C15	C16	C17	3.8°	0.8°
C14	C15	C16	H16	180.0°	178.9°
C14	C15	C16	H11	176.2°	179.3°
C15	C14	C13	H15	177.2°	179.2°
N1	C17	C16	C15	173.6°	179.5°
C17	N1	C5	C18	107.4°	65.0°
C17	N1	C5	C4	82.0°	115.0°
N1	C17	C16	H11	6.4°	0.4°
C5	N1	C17	C16	19.5°	0.0°
N1	C5	C18	C4	170.4°	180.0°
N1	C5	C18	C19	176.7°	179.8°
N1	C5	C4	C3	178.7°	180.0°
N1	C5	C4	H5	1.3°	0.0°
N1	C5	C18	H12	3.3°	0.0°
C17	C16	C15	H11	180.0°	179.9°
C17	C16	C15	H16	176.2°	179.7°
C16	C15	C14	H10	176.8°	180.0°
C5	C18	C19	H12	180.0°	179.8°
C5	C18	C19	BR1	178.2°	180.0°
C5	C18	C19	C2	1.3°	0.5°
C18	C5	C4	C3	10.7°	0.0°
C18	C5	C4	H5	169.4°	180.0°
C19	C18	C5	C4	6.3°	0.2°
C18	C19	BR1	C2	179.5°	179.5°
C18	C19	C2	C3	0.7°	0.5°
C18	C19	C2	C1	177.3°	179.8°
C5	C4	C3	H5	180.0°	180.0°
C5	C4	C3	C2	10.1°	0.0°
C5	C4	C3	H4	169.9°	180.0°
C4	C5	C18	H12	173.7°	180.0°
BR1	C19	C2	C3	178.9°	180.0°
BR1	C19	C2	C1	2.2°	0.3°
BR1	C19	C18	H12	1.8°	0.2°
C19	C2	C3	C4	5.1°	0.3°
C19	C2	C3	C1	176.7°	179.7°
C19	C2	C1	H1	91.8°	90.3°
C19	C2	C1	H2	148.2°	29.7°
C19	C2	C1	H3	28.2°	149.7°
C19	C2	C3	H4	174.9°	179.7°
C2	C19	C18	H12	178.7°	179.7°
C4	C3	C2	H4	180.0°	180.0°
C4	C3	C2	C1	178.2°	180.0°
C3	C2	C1	H1	91.7°	90.0°
C3	C2	C1	H2	28.3°	150.1°
C3	C2	C1	H3	148.3°	30.0°
C2	C3	C4	H5	169.9°	180.0°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H4	1.8°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H4	C3	C4	H5	10.1°	0.0°
H7	C8	C9	H8	1.5°	0.1°
H8	C9	C10	H13	0.9°	0.0°
H10	C14	C13	H15	2.8°	0.3°
H10	C14	C15	H16	3.2°	1.1°
H11	C16	C15	H16	3.8°	0.4°

Release date:	2025-08-20
Definition date:	2024-08-12
Last modified:	2025-08-15
Release status:	REL
Processing site:	PDBE
Derived from:	9GFA