Summary Geometry PCM/PTM Related PDB entries

A1H7T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C3	doub	1.21Å	1.23Å
C4	N1	sing	1.47Å	1.47Å
C3	N1	sing	1.33Å	1.35Å
C3	C2	sing	1.51Å	1.52Å
N1	C5	sing	1.46Å	1.46Å
C2	C1	sing	1.53Å	1.52Å
C2	N2	sing	1.47Å	1.47Å
C5	C6	sing	1.53Å	1.50Å
C12	C13	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
N2	C6	sing	1.47Å	1.47Å
N2	C7	sing	1.40Å	1.40Å
C11	C10	doub	1.38Å	1.40Å	Aromatic
C14	C15	doub	1.40Å	1.39Å	Aromatic
C7	S1	sing	1.78Å	1.72Å
C7	C9	doub	1.32Å	1.41Å
S1	C8	sing	1.83Å	1.71Å
C10	C15	sing	1.40Å	1.40Å	Aromatic
C10	S2	sing	1.76Å	1.76Å
C15	C16	sing	1.43Å	1.44Å
O3	S2	doub	1.42Å	1.43Å
C9	S2	sing	1.76Å	1.74Å
C9	N3	sing	1.39Å	1.32Å
S2	O2	doub	1.42Å	1.43Å
C16	N4	trip	1.14Å	1.17Å
C8	N3	sing	1.47Å	1.30Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C8	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
N3	H17	sing	0.97Å	1.00Å
C11	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C3	N1	122.8°	118.5°
O1	C3	C2	118.0°	118.5°
C4	N1	C3	119.5°	117.7°
C4	N1	C5	116.5°	117.7°
N1	C4	H5	109.5°	109.4°
N1	C4	H6	109.5°	109.4°
N1	C4	H7	109.5°	109.5°
N1	C3	C2	119.2°	123.0°
C3	N1	C5	123.9°	124.6°
C3	C2	C1	110.4°	109.5°
C3	C2	N2	114.5°	108.9°
C3	C2	H4	105.7°	109.7°
N1	C5	C6	110.0°	110.8°
N1	C5	H8	109.3°	109.3°
N1	C5	H9	109.3°	109.2°
C1	C2	N2	113.6°	109.6°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.4°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	105.7°	109.6°
C2	N2	C6	121.8°	117.3°
C2	N2	C7	118.9°	121.3°
N2	C2	H4	106.1°	109.6°
C5	C6	N2	113.4°	108.2°
C6	C5	H8	109.3°	109.2°
C6	C5	H9	109.3°	109.2°
C5	C6	H10	108.5°	109.7°
C5	C6	H11	108.4°	109.7°
C13	C12	C11	120.3°	120.3°
C12	C13	C14	120.2°	120.1°
C13	C12	H12	119.9°	119.8°
C12	C13	H13	119.9°	120.0°
C12	C11	C10	120.1°	120.1°
C11	C12	H12	119.8°	119.8°
C12	C11	H18	120.0°	119.9°
C13	C14	C15	120.1°	119.9°
C14	C13	H13	119.9°	119.9°
C13	C14	H14	119.9°	120.1°
C6	N2	C7	119.0°	121.3°
N2	C6	H10	108.5°	109.7°
N2	C6	H11	108.5°	109.8°
N2	C7	S1	121.2°	126.8°
N2	C7	C9	129.8°	126.9°
C11	C10	C15	119.2°	119.9°
C11	C10	S2	120.2°	120.1°
C10	C11	H18	119.9°	119.9°
C14	C15	C10	120.0°	119.7°
C14	C15	C16	119.4°	120.2°
C15	C14	H14	120.0°	120.1°
S1	C7	C9	108.8°	106.3°
C7	S1	C8	87.4°	96.1°
C7	C9	S2	125.0°	119.6°
C7	C9	N3	114.8°	120.8°
S1	C8	N3	115.0°	102.4°
S1	C8	H15	108.1°	110.8°
S1	C8	H16	108.1°	110.8°
C15	C10	S2	120.5°	120.0°
C10	C15	C16	120.5°	120.2°
C10	S2	O3	109.1°	106.4°
C10	S2	C9	104.9°	107.2°
C10	S2	O2	107.1°	106.4°
C15	C16	N4	176.2°	179.9°
O3	S2	C9	108.0°	106.4°
O3	S2	O2	119.3°	123.2°
S2	C9	N3	120.1°	119.6°
C9	S2	O2	107.4°	106.4°
C9	N3	C8	110.4°	114.4°
C9	N3	H17	109.2°	122.8°
N3	C8	H15	108.1°	110.8°
N3	C8	H16	108.1°	110.9°
C8	N3	H17	109.3°	122.8°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.5°	109.5°
H5	C4	H6	109.5°	109.5°
H5	C4	H7	109.5°	109.5°
H6	C4	H7	109.4°	109.5°
H8	C5	H9	109.5°	109.2°
H10	C6	H11	109.5°	109.7°
H15	C8	H16	109.5°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C3	N1	C4	10.9°	4.3°
O1	C3	N1	C2	178.6°	180.0°
O1	C3	N1	C5	164.7°	175.7°
O1	C3	C2	C1	43.8°	47.5°
O1	C3	C2	N2	173.5°	167.3°
O1	C3	C2	H4	70.0°	72.8°
C4	N1	C3	C5	175.7°	179.9°
C4	N1	C3	C2	170.5°	175.7°
C4	N1	C5	C6	142.8°	158.1°
N1	C4	H5	H6	120.0°	119.9°
N1	C4	H5	H7	120.0°	120.0°
N1	C4	H6	H7	120.0°	120.0°
C4	N1	C5	H8	22.7°	37.7°
C4	N1	C5	H9	97.1°	81.6°
N1	C3	C2	C1	137.6°	132.5°
N1	C3	C2	N2	7.8°	12.7°
C3	N1	C5	C6	41.4°	21.8°
N1	C3	C2	H4	108.6°	107.2°
C3	N1	C4	H5	180.0°	0.0°
C3	N1	C4	H6	60.0°	120.0°
C3	N1	C4	H7	60.0°	120.0°
C3	N1	C5	H8	161.5°	142.2°
C3	N1	C5	H9	78.7°	98.5°
C2	C3	N1	C5	13.9°	4.3°
C3	C2	C1	N2	130.3°	119.3°
C3	C2	C1	H4	113.8°	120.4°
C3	C2	N2	H4	116.2°	119.9°
C3	C2	N2	C6	1.2°	42.8°
C3	C2	N2	C7	175.2°	137.3°
C3	C2	C1	H1	180.0°	173.8°
C3	C2	C1	H2	60.0°	66.2°
C3	C2	C1	H3	60.0°	53.8°
N1	C5	C6	H8	120.1°	120.4°
N1	C5	C6	H9	120.1°	120.3°
N1	C5	C6	N2	46.4°	46.7°
C5	N1	C4	H5	4.0°	179.9°
C5	N1	C4	H6	124.0°	60.0°
C5	N1	C4	H7	116.0°	60.0°
N1	C5	H8	H9	119.7°	119.4°
N1	C5	C6	H10	74.2°	166.4°
N1	C5	C6	H11	167.0°	73.0°
C1	C2	N2	H4	115.7°	120.3°
C1	C2	N2	C6	127.0°	162.5°
C1	C2	N2	C7	47.1°	17.5°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.1°
C2	C1	H2	H3	120.0°	120.1°
C2	N2	C6	C5	29.1°	61.5°
C2	N2	C6	C7	174.0°	179.9°
C2	N2	C7	S1	47.3°	58.7°
C2	N2	C7	C9	128.0°	121.6°
N2	C2	C1	H1	49.7°	54.5°
N2	C2	C1	H2	169.7°	174.4°
N2	C2	C1	H3	70.3°	65.5°
C2	N2	C6	H10	91.4°	178.8°
C2	N2	C6	H11	149.7°	58.2°
C5	C6	N2	H10	120.6°	119.7°
C5	C6	N2	H11	120.6°	119.7°
C5	C6	N2	C7	156.9°	118.6°
C6	C5	H8	H9	119.8°	119.3°
C5	C6	H10	H11	118.2°	120.6°
C13	C12	C11	H12	180.0°	179.8°
C12	C13	C14	H13	180.0°	180.0°
C13	C12	C11	C10	1.2°	0.1°
C12	C13	C14	C15	0.8°	0.0°
C12	C13	C14	H14	179.2°	180.0°
C13	C12	C11	H18	178.8°	180.0°
C11	C12	C13	C14	0.4°	0.0°
C12	C11	C10	H18	180.0°	179.9°
C12	C11	C10	C15	2.6°	0.1°
C12	C11	C10	S2	179.0°	180.0°
C11	C12	C13	H13	179.6°	179.9°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C10	2.2°	0.0°
C13	C14	C15	C16	178.7°	180.0°
C14	C13	C12	H12	179.6°	179.7°
C6	N2	C7	S1	138.5°	121.4°
C6	N2	C7	C9	46.2°	58.3°
C6	N2	C2	H4	117.4°	77.2°
N2	C6	C5	H8	166.4°	167.1°
N2	C6	C5	H9	73.7°	73.6°
N2	C6	H10	H11	118.2°	120.7°
N2	C7	S1	C9	176.2°	179.8°
N2	C7	S1	C8	172.6°	180.0°
N2	C7	C9	S2	2.9°	0.0°
N2	C7	C9	N3	179.0°	179.8°
C7	N2	C2	H4	68.6°	102.8°
C7	N2	C6	H10	82.6°	1.1°
C7	N2	C6	H11	36.3°	121.8°
C11	C10	C15	C14	3.0°	0.0°
C11	C10	C15	S2	176.4°	179.9°
C11	C10	C15	C16	179.6°	180.0°
C11	C10	S2	O3	0.7°	131.5°
C11	C10	S2	C9	116.2°	114.9°
C11	C10	S2	O2	129.8°	1.4°
C10	C11	C12	H12	178.8°	179.7°
C14	C15	C10	C16	176.5°	180.0°
C14	C15	C10	S2	179.4°	180.0°
C14	C15	C16	N4	43.1°	126.2°
C15	C14	C13	H13	179.2°	180.0°
S1	C7	C9	S2	172.9°	179.7°
S1	C7	C9	N3	3.2°	0.5°
C7	S1	C8	N3	18.3°	0.0°
C7	S1	C8	H15	102.5°	118.2°
C7	S1	C8	H16	139.1°	118.2°
C9	C7	S1	C8	11.2°	0.2°
C7	C9	S2	C10	63.1°	123.7°
C7	C9	S2	O3	53.2°	10.2°
C7	C9	S2	N3	175.9°	179.8°
C7	C9	S2	O2	176.9°	122.8°
C7	C9	N3	C8	10.1°	0.6°
C7	C9	N3	H17	110.0°	179.7°
S1	C8	N3	C9	19.7°	0.3°
S1	C8	N3	H15	120.8°	118.2°
S1	C8	N3	H16	120.8°	118.3°
S1	C8	H15	H16	117.5°	123.5°
S1	C8	N3	H17	100.4°	180.0°
C15	C10	S2	O3	177.0°	48.6°
C15	C10	S2	C9	67.4°	65.0°
C15	C10	S2	O2	46.5°	178.5°
C10	C15	C16	N4	133.4°	53.8°
C10	C15	C14	H14	177.8°	180.0°
C15	C10	C11	H18	177.4°	180.0°
S2	C10	C15	C16	4.0°	0.1°
C10	S2	O3	C9	113.5°	114.1°
C10	S2	O3	O2	123.5°	122.9°
C10	S2	C9	O2	113.7°	113.5°
C10	S2	C9	N3	112.7°	56.1°
S2	C10	C11	H18	1.0°	0.1°
C16	C15	C14	H14	1.2°	0.0°
O3	S2	C9	O2	129.9°	133.0°
O3	S2	C9	N3	130.9°	169.6°
S2	C9	N3	C8	173.6°	179.6°
S2	C9	N3	H17	66.3°	0.1°
N3	C9	S2	O2	1.0°	57.4°
C9	N3	C8	H17	120.1°	179.7°
C9	N3	C8	H15	101.1°	118.5°
C9	N3	C8	H16	140.5°	118.0°
N3	C8	H15	H16	117.5°	123.5°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	66.2°	65.8°
H2	C1	C2	H4	53.8°	54.1°
H3	C1	C2	H4	173.8°	174.2°
H5	C4	H6	H7	120.0°	120.1°
H8	C5	C6	H10	45.8°	73.2°
H8	C5	C6	H11	73.0°	47.4°
H9	C5	C6	H10	165.7°	46.1°
H9	C5	C6	H11	46.9°	166.7°
H12	C12	C13	H13	0.4°	0.3°
H12	C12	C11	H18	1.2°	0.2°
H13	C13	C14	H14	0.8°	0.0°
H15	C8	N3	H17	138.8°	61.8°
H16	C8	N3	H17	20.4°	61.7°

Release date:	2024-12-11
Definition date:	2024-04-05
Last modified:	2024-12-06
Release status:	REL
Processing site:	PDBE
Derived from:	9ETY