Summary Geometry PCM/PTM Related PDB entries

A1KFP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C4	trip	1.14Å	1.32Å
C4	C3	sing	1.43Å	1.39Å
C3	N3	doub	1.32Å	1.32Å	Aromatic
C3	N1	sing	1.34Å	1.36Å	Aromatic
N3	N	sing	1.40Å	1.35Å	Aromatic
N1	C2	doub	1.31Å	1.32Å	Aromatic
N	C2	sing	1.35Å	1.33Å	Aromatic
N	C1	sing	1.47Å	1.45Å
C1	C	sing	1.51Å	1.52Å
O	C	doub	1.21Å	1.23Å
C	N4	sing	1.35Å	1.34Å
C18	C5	sing	1.55Å	1.53Å
C18	C17	sing	1.54Å	1.52Å
C5	N4	sing	1.47Å	1.46Å
C5	C6	sing	1.55Å	1.53Å
C17	N5	sing	1.47Å	1.46Å
C6	N5	sing	1.48Å	1.46Å
N5	C7	sing	1.40Å	1.38Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	C16	sing	1.40Å	1.39Å	Aromatic
C8	C9	sing	1.40Å	1.42Å	Aromatic
C16	C15	doub	1.36Å	1.36Å	Aromatic
C9	C10	doub	1.41Å	1.42Å	Aromatic
C9	C14	sing	1.42Å	1.42Å	Aromatic
C15	C14	sing	1.41Å	1.41Å	Aromatic
C10	C11	sing	1.37Å	1.36Å	Aromatic
C14	N6	doub	1.34Å	1.37Å	Aromatic
C11	C12	doub	1.39Å	1.40Å	Aromatic
N6	C12	sing	1.31Å	1.32Å	Aromatic
C12	C13	sing	1.51Å	1.50Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.09Å	1.10Å
C17	H11	sing	1.09Å	1.10Å
C18	H12	sing	1.09Å	1.10Å
C18	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.08Å	1.08Å
C5	H16	sing	1.09Å	1.10Å
C6	H17	sing	1.09Å	1.10Å
C6	H18	sing	1.09Å	1.10Å
C8	H19	sing	1.08Å	1.08Å
N4	H21	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C4	C3	119.2°	180.0°
C4	C3	N3	121.9°	125.7°
C4	C3	N1	125.3°	125.6°
N3	C3	N1	112.8°	108.7°
C3	N3	N	104.0°	106.7°
C3	N1	C2	103.7°	109.8°
N3	N	C2	108.9°	106.5°
N3	N	C1	120.5°	126.8°
N1	C2	N	110.6°	108.3°
N1	C2	H3	124.7°	125.9°
C2	N	C1	130.6°	126.7°
N	C2	H3	124.7°	125.8°
N	C1	C	114.7°	109.4°
N	C1	H1	108.2°	109.4°
N	C1	H2	108.2°	109.5°
C1	C	O	122.3°	120.0°
C1	C	N4	115.2°	120.0°
C	C1	H1	108.2°	109.5°
C	C1	H2	108.2°	109.5°
O	C	N4	122.5°	120.0°
C	N4	C5	123.0°	120.0°
C	N4	H21	118.5°	120.0°
C5	C18	C17	104.0°	103.0°
C18	C5	N4	112.2°	111.0°
C18	C5	C6	103.2°	101.6°
C5	C18	H12	110.8°	110.7°
C5	C18	H13	110.8°	110.7°
C18	C5	H16	109.5°	111.0°
C18	C17	N5	103.5°	107.2°
C18	C17	H10	110.9°	109.9°
C18	C17	H11	110.9°	110.0°
C17	C18	H12	110.8°	110.7°
C17	C18	H13	110.8°	110.7°
N4	C5	C6	111.6°	111.0°
N4	C5	H16	110.5°	110.8°
C5	N4	H21	118.5°	120.0°
C5	C6	N5	102.4°	104.8°
C6	C5	H16	109.5°	111.1°
C5	C6	H17	111.2°	110.4°
C5	C6	H18	111.2°	110.4°
C17	N5	C6	112.8°	108.6°
C17	N5	C7	124.0°	111.0°
N5	C17	H10	111.0°	109.9°
N5	C17	H11	110.9°	109.9°
C6	N5	C7	123.2°	110.9°
N5	C6	H17	111.2°	110.4°
N5	C6	H18	111.2°	110.4°
N5	C7	C8	119.5°	119.7°
N5	C7	C16	119.6°	119.7°
C8	C7	C16	120.9°	120.6°
C7	C8	C9	119.8°	119.4°
C7	C8	H19	120.1°	120.3°
C7	C16	C15	120.4°	121.0°
C7	C16	H9	119.8°	119.5°
C8	C9	C10	123.3°	121.3°
C8	C9	C14	118.7°	119.7°
C9	C8	H19	120.1°	120.3°
C16	C15	C14	120.7°	120.0°
C16	C15	H8	119.7°	120.0°
C15	C16	H9	119.8°	119.5°
C10	C9	C14	118.0°	119.0°
C9	C10	C11	118.9°	118.2°
C9	C10	H14	120.5°	120.9°
C9	C14	C15	119.5°	119.3°
C9	C14	N6	121.3°	119.8°
C15	C14	N6	119.2°	121.0°
C14	C15	H8	119.6°	120.0°
C10	C11	C12	120.2°	119.9°
C10	C11	H4	119.9°	120.0°
C11	C10	H14	120.5°	120.9°
C14	N6	C12	119.1°	121.4°
C11	C12	N6	122.4°	121.8°
C11	C12	C13	120.4°	119.1°
C12	C11	H4	119.9°	120.1°
N6	C12	C13	117.3°	119.1°
C12	C13	H5	109.5°	109.5°
C12	C13	H6	109.5°	109.5°
C12	C13	H7	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H5	C13	H6	109.4°	109.5°
H5	C13	H7	109.5°	109.4°
H6	C13	H7	109.5°	109.5°
H10	C17	H11	109.5°	109.9°
H12	C18	H13	109.5°	110.8°
H17	C6	H18	109.5°	110.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C4	C3	N3	37.2°	1.9°
N2	C4	C3	N1	142.9°	178.0°
C4	C3	N3	N1	180.0°	179.9°
C4	C3	N3	N	180.0°	180.0°
C4	C3	N1	C2	180.0°	179.9°
N3	C3	N1	C2	0.0°	0.2°
C3	N3	N	C2	0.1°	0.1°
C3	N3	N	C1	179.9°	179.9°
N1	C3	N3	N	0.0°	0.1°
C3	N1	C2	N	0.1°	0.3°
C3	N1	C2	H3	179.9°	180.0°
N3	N	C2	N1	0.1°	0.2°
N3	N	C2	C1	179.7°	180.0°
N3	N	C1	C	125.3°	55.0°
N3	N	C1	H1	4.5°	65.0°
N3	N	C1	H2	113.9°	175.0°
N3	N	C2	H3	179.9°	179.9°
N1	C2	N	H3	180.0°	179.7°
N1	C2	N	C1	179.9°	179.8°
C2	N	C1	C	55.0°	125.0°
C2	N	C1	H1	175.7°	115.0°
C2	N	C1	H2	65.8°	5.0°
N	C1	C	H1	120.8°	119.9°
N	C1	C	H2	120.8°	120.0°
N	C1	C	O	7.4°	0.0°
N	C1	C	N4	172.6°	180.0°
N	C1	H1	H2	117.6°	120.0°
C1	N	C2	H3	0.1°	0.1°
C1	C	O	N4	180.0°	180.0°
C1	C	N4	C5	133.2°	180.0°
C	C1	H1	H2	117.6°	120.1°
C1	C	N4	H21	46.8°	0.0°
O	C	N4	C5	46.8°	0.0°
O	C	C1	H1	128.2°	119.9°
O	C	C1	H2	113.4°	120.0°
O	C	N4	H21	133.2°	180.0°
C	N4	C5	C18	127.7°	86.4°
C	N4	C5	H21	180.0°	180.0°
C	N4	C5	C6	117.0°	161.3°
N4	C	C1	H1	51.8°	60.1°
N4	C	C1	H2	66.6°	60.0°
C	N4	C5	H16	5.2°	37.4°
C5	C18	C17	H12	119.1°	118.4°
C5	C18	C17	H13	119.1°	118.3°
C18	C5	N4	C6	115.3°	112.3°
C18	C5	N4	H16	122.5°	123.8°
C18	C5	C6	H16	116.6°	118.1°
C5	C18	C17	N5	25.5°	22.3°
C18	C5	C6	N5	33.9°	37.1°
C5	C18	C17	H10	144.6°	97.1°
C5	C18	C17	H11	93.5°	141.8°
C5	C18	H12	H13	122.5°	123.2°
C18	C5	C6	H17	152.7°	81.8°
C18	C5	C6	H18	85.0°	155.9°
C18	C5	N4	H21	52.3°	93.5°
C17	C18	C5	N4	83.2°	153.8°
C17	C18	C5	C6	37.2°	35.7°
C18	C17	N5	H10	119.1°	119.4°
C18	C17	N5	H11	119.1°	119.5°
C18	C17	N5	C6	4.1°	1.0°
C18	C17	N5	C7	175.9°	123.2°
C18	C17	H10	H11	122.8°	121.2°
C17	C18	H12	H13	122.5°	123.2°
C17	C18	C5	H16	153.8°	82.5°
N4	C5	C6	H16	122.7°	123.8°
N4	C5	C6	N5	86.9°	155.2°
N4	C5	C18	H12	157.7°	35.4°
N4	C5	C18	H13	36.0°	87.9°
N4	C5	C6	H17	32.0°	36.3°
N4	C5	C6	H18	154.3°	86.0°
C5	C6	N5	C17	18.8°	24.1°
C5	C6	N5	H17	118.9°	118.8°
C5	C6	N5	H18	118.9°	118.8°
C5	C6	N5	C7	161.1°	146.4°
C6	C5	C18	H12	81.9°	82.7°
C6	C5	C18	H13	156.3°	154.0°
C5	C6	H17	H18	123.3°	122.3°
C6	C5	N4	H21	63.1°	18.7°
C17	N5	C6	C7	179.9°	122.3°
C17	N5	C7	C8	0.4°	59.9°
C17	N5	C7	C16	179.6°	119.1°
N5	C17	H10	H11	122.7°	121.1°
N5	C17	C18	H12	93.6°	96.1°
N5	C17	C18	H13	144.7°	140.6°
C17	N5	C6	H17	137.7°	94.7°
C17	N5	C6	H18	100.0°	142.9°
C6	N5	C7	C8	179.5°	61.0°
C6	N5	C7	C16	0.5°	120.1°
C6	N5	C17	H10	123.2°	120.4°
C6	N5	C17	H11	114.9°	118.5°
N5	C6	C5	H16	150.5°	81.0°
N5	C6	H17	H18	123.3°	122.3°
N5	C7	C8	C16	180.0°	178.9°
N5	C7	C8	C9	179.9°	180.0°
N5	C7	C16	C15	180.0°	179.8°
N5	C7	C16	H9	0.0°	0.3°
C7	N5	C17	H10	56.9°	117.4°
C7	N5	C17	H11	65.0°	3.7°
C7	N5	C6	H17	42.2°	27.6°
C7	N5	C6	H18	80.1°	94.8°
N5	C7	C8	H19	0.0°	1.0°
C7	C8	C9	H19	180.0°	179.0°
C8	C7	C16	C15	0.0°	0.8°
C7	C8	C9	C10	180.0°	179.5°
C7	C8	C9	C14	0.0°	0.5°
C8	C7	C16	H9	180.0°	179.2°
C16	C7	C8	C9	0.0°	1.1°
C7	C16	C15	H9	180.0°	179.9°
C7	C16	C15	C14	0.0°	0.0°
C7	C16	C15	H8	180.0°	180.0°
C16	C7	C8	H19	180.0°	179.9°
C8	C9	C10	C14	180.0°	180.0°
C8	C9	C14	C15	0.0°	0.2°
C8	C9	C10	C11	180.0°	180.0°
C8	C9	C14	N6	180.0°	179.8°
C8	C9	C10	H14	0.0°	0.1°
C16	C15	C14	C9	0.0°	0.5°
C16	C15	C14	H8	180.0°	179.9°
C16	C15	C14	N6	180.0°	180.0°
C10	C9	C14	C15	180.0°	179.8°
C9	C10	C11	H14	180.0°	179.9°
C10	C9	C14	N6	0.0°	0.2°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	H4	180.0°	179.7°
C10	C9	C8	H19	0.0°	0.5°
C9	C14	C15	N6	180.0°	179.5°
C14	C9	C10	C11	0.0°	0.0°
C9	C14	N6	C12	0.0°	0.5°
C9	C14	C15	H8	180.0°	179.4°
C14	C9	C10	H14	180.0°	179.9°
C14	C9	C8	H19	180.0°	179.5°
C15	C14	N6	C12	180.0°	179.9°
C14	C15	C16	H9	180.0°	180.0°
C10	C11	C12	H4	180.0°	179.7°
C10	C11	C12	N6	0.0°	0.3°
C10	C11	C12	C13	180.0°	179.8°
C14	N6	C12	C11	0.0°	0.6°
C14	N6	C12	C13	180.0°	179.5°
N6	C14	C15	H8	0.0°	0.1°
C11	C12	N6	C13	180.0°	179.9°
C11	C12	C13	H5	180.0°	90.0°
C11	C12	C13	H6	60.0°	149.9°
C11	C12	C13	H7	60.0°	29.9°
C12	C11	C10	H14	180.0°	179.9°
N6	C12	C11	H4	180.0°	180.0°
N6	C12	C13	H5	0.0°	90.0°
N6	C12	C13	H6	120.0°	30.0°
N6	C12	C13	H7	120.0°	150.0°
C13	C12	C11	H4	0.0°	0.1°
C12	C13	H5	H6	120.0°	120.0°
C12	C13	H5	H7	120.0°	120.0°
C12	C13	H6	H7	120.0°	120.0°
H4	C11	C10	H14	0.0°	0.2°
H5	C13	H6	H7	120.0°	120.0°
H8	C15	C16	H9	0.0°	0.1°
H10	C17	C18	H12	25.5°	144.5°
H10	C17	C18	H13	96.3°	21.2°
H11	C17	C18	H12	147.3°	23.4°
H11	C17	C18	H13	25.6°	99.9°
H12	C18	C5	H16	34.7°	159.1°
H13	C18	C5	H16	87.1°	35.9°
H16	C5	C6	H17	90.7°	160.1°
H16	C5	C6	H18	31.6°	37.8°
H16	C5	N4	H21	174.8°	142.6°

Release date:	2026-09-16
Definition date:	2026-07-30
Last modified:	2026-09-11
Release status:	REL
Processing site:	PDBE
Derived from:	32TO