Summary Geometry PCM/PTM Related PDB entries

A1ERC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	S11	sing	1.75Å	1.73Å	Aromatic
C10	C7	sing	1.51Å	1.49Å
C10	C14	doub	1.32Å	1.36Å	Aromatic
C12	C13	doub	1.40Å	1.40Å	Aromatic
C12	C15	sing	1.40Å	1.39Å	Aromatic
C12	S11	sing	1.76Å	1.74Å	Aromatic
C13	C18	sing	1.41Å	1.39Å	Aromatic
C13	C14	sing	1.45Å	1.47Å	Aromatic
C15	C16	doub	1.37Å	1.39Å	Aromatic
C16	C17	sing	1.39Å	1.39Å	Aromatic
C17	C18	doub	1.36Å	1.38Å	Aromatic
C19	O21	doub	1.21Å	1.22Å
C19	C20	sing	1.51Å	1.51Å
C19	N6	sing	1.35Å	1.36Å
C2	S1	sing	1.83Å	1.78Å
C2	C3	sing	1.54Å	1.54Å
C3	C4	sing	1.54Å	1.56Å
C3	N6	sing	1.46Å	1.47Å
C4	C5	sing	1.55Å	1.53Å
C5	S1	sing	1.83Å	1.76Å
C7	N6	sing	1.47Å	1.46Å
O8	S1	doub	1.42Å	1.44Å
O9	S1	doub	1.42Å	1.44Å
C4	H13	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C5	H15	sing	1.09Å	1.10Å
C5	H14	sing	1.09Å	1.10Å
C7	H16	sing	1.09Å	1.10Å
C7	H17	sing	1.09Å	1.10Å
C15	H2	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C20	H9	sing	1.09Å	1.10Å
C20	H8	sing	1.09Å	1.10Å
C14	H1	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C18	H5	sing	1.08Å	1.08Å
C2	H7	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C20	CL1	sing	1.80Å	1.81Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S11	C10	C7	118.6°	124.3°
S11	C10	C14	108.7°	111.4°
C10	S11	C12	95.0°	92.2°
C7	C10	C14	132.7°	124.3°
C10	C7	N6	111.6°	109.4°
C10	C7	H16	108.9°	109.5°
C10	C7	H17	108.9°	109.5°
C10	C14	C13	115.4°	114.9°
C10	C14	H1	122.3°	122.6°
C13	C12	C15	121.2°	119.8°
C13	C12	S11	109.7°	109.7°
C12	C13	C18	119.8°	118.8°
C12	C13	C14	111.1°	111.8°
C15	C12	S11	129.0°	130.6°
C12	C15	C16	118.2°	120.1°
C12	C15	H2	120.9°	119.9°
C18	C13	C14	129.0°	129.4°
C13	C18	C17	119.0°	120.4°
C13	C18	H5	120.5°	119.7°
C13	C14	H1	122.3°	122.5°
C15	C16	C17	120.9°	120.2°
C16	C15	H2	120.9°	119.9°
C15	C16	H3	119.6°	119.9°
C16	C17	C18	120.9°	120.6°
C16	C17	H4	119.6°	119.7°
C17	C16	H3	119.5°	119.9°
C18	C17	H4	119.5°	119.7°
C17	C18	H5	120.5°	119.8°
O21	C19	C20	121.0°	120.0°
O21	C19	N6	122.7°	120.0°
C20	C19	N6	116.3°	120.0°
C19	C20	H9	108.7°	109.5°
C19	C20	H8	108.7°	109.5°
C19	C20	CL1	112.5°	109.5°
C19	N6	C3	119.8°	120.0°
C19	N6	C7	122.1°	120.0°
S1	C2	C3	102.8°	105.1°
C2	S1	C5	94.0°	97.0°
C2	S1	O8	110.4°	109.4°
C2	S1	O9	110.5°	109.3°
S1	C2	H7	111.1°	110.4°
S1	C2	H6	111.1°	110.3°
C2	C3	C4	107.6°	108.7°
C2	C3	N6	114.1°	109.7°
C3	C2	H7	111.1°	110.3°
C3	C2	H6	111.1°	110.3°
C2	C3	H11	106.4°	109.6°
C4	C3	N6	114.6°	109.7°
C3	C4	C5	111.7°	106.6°
C3	C4	H13	108.9°	110.1°
C3	C4	H12	108.9°	110.1°
C4	C3	H11	106.3°	109.6°
C3	N6	C7	118.1°	120.0°
N6	C3	H11	107.3°	109.5°
C4	C5	S1	102.2°	102.6°
C5	C4	H13	108.9°	110.0°
C5	C4	H12	108.9°	110.0°
C4	C5	H15	111.3°	110.8°
C4	C5	H14	111.3°	110.8°
C5	S1	O8	111.7°	109.4°
C5	S1	O9	110.6°	109.4°
S1	C5	H15	111.3°	110.8°
S1	C5	H14	111.3°	110.8°
N6	C7	H16	109.0°	109.4°
N6	C7	H17	108.9°	109.5°
O8	S1	O9	117.3°	119.9°
H13	C4	H12	109.5°	110.0°
H15	C5	H14	109.4°	110.8°
H16	C7	H17	109.4°	109.5°
H9	C20	H8	109.5°	109.5°
H9	C20	CL1	108.7°	109.4°
H8	C20	CL1	108.7°	109.5°
H7	C2	H6	109.5°	110.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S11	C10	C7	C14	179.2°	179.6°
C10	S11	C12	C13	0.2°	0.5°
C10	S11	C12	C15	179.9°	179.8°
S11	C10	C14	C13	0.4°	0.0°
S11	C10	C7	N6	84.9°	90.1°
S11	C10	C7	H16	35.5°	29.9°
S11	C10	C7	H17	154.8°	150.0°
S11	C10	C14	H1	179.6°	180.0°
C7	C10	S11	C12	179.1°	179.9°
C7	C10	C14	C13	178.9°	179.7°
C10	C7	N6	C19	86.1°	90.0°
C10	C7	N6	C3	92.8°	90.0°
C10	C7	N6	H16	120.3°	120.0°
C10	C7	N6	H17	120.3°	119.9°
C10	C7	H16	H17	119.0°	120.0°
C7	C10	C14	H1	1.1°	0.4°
C10	C14	C13	C12	0.3°	0.3°
C14	C10	S11	C12	0.3°	0.3°
C10	C14	C13	C18	179.7°	180.0°
C10	C14	C13	H1	180.0°	179.9°
C14	C10	C7	N6	95.9°	90.3°
C14	C10	C7	H16	143.8°	149.7°
C14	C10	C7	H17	24.4°	29.6°
C13	C12	C15	S11	179.9°	179.7°
C12	C13	C18	C14	180.0°	179.7°
C13	C12	C15	C16	0.1°	0.0°
C12	C13	C18	C17	0.1°	0.4°
C13	C12	C15	H2	179.9°	179.6°
C12	C13	C14	H1	179.7°	179.6°
C12	C13	C18	H5	179.9°	179.7°
C15	C12	C13	C18	0.1°	0.0°
C15	C12	C13	C14	179.9°	179.7°
C12	C15	C16	H2	180.0°	179.7°
C12	C15	C16	C17	0.2°	0.4°
C12	C15	C16	H3	179.8°	179.7°
S11	C12	C13	C18	180.0°	179.8°
S11	C12	C13	C14	0.0°	0.5°
S11	C12	C15	C16	179.9°	179.7°
S11	C12	C15	H2	0.1°	0.7°
C13	C18	C17	C16	0.2°	0.8°
C13	C18	C17	H5	180.0°	179.9°
C13	C18	C17	H4	179.8°	180.0°
C18	C13	C14	H1	0.3°	0.1°
C14	C13	C18	C17	179.9°	179.9°
C14	C13	C18	H5	0.1°	0.0°
C15	C16	C17	H3	180.0°	179.9°
C15	C16	C17	C18	0.2°	0.8°
C15	C16	C17	H4	179.8°	180.0°
C16	C17	C18	H4	180.0°	179.2°
C17	C16	C15	H2	179.8°	180.0°
C16	C17	C18	H5	179.9°	179.3°
C18	C17	C16	H3	179.8°	179.3°
O21	C19	C20	N6	178.2°	180.0°
O21	C19	N6	C3	4.1°	0.0°
O21	C19	N6	C7	177.1°	180.0°
O21	C19	C20	H9	50.5°	120.0°
O21	C19	C20	H8	169.6°	120.0°
O21	C19	C20	CL1	69.9°	0.0°
C20	C19	N6	C3	174.1°	180.0°
C20	C19	N6	C7	4.7°	0.0°
C19	C20	H9	H8	118.6°	120.0°
C19	C20	H9	CL1	122.8°	120.0°
C19	C20	H8	CL1	122.8°	120.0°
C19	N6	C3	C2	55.8°	60.0°
C19	N6	C3	C4	68.9°	59.2°
C19	N6	C3	C7	178.9°	179.9°
C19	N6	C7	H16	153.6°	30.0°
C19	N6	C7	H17	34.3°	150.0°
N6	C19	C20	H9	131.2°	60.0°
N6	C19	C20	H8	12.2°	60.0°
C19	N6	C3	H11	173.4°	179.6°
N6	C19	C20	CL1	108.3°	180.0°
S1	C2	C3	H7	118.9°	118.9°
S1	C2	C3	H6	118.9°	118.9°
S1	C2	C3	C4	30.0°	27.9°
S1	C2	C3	N6	158.2°	147.8°
C2	S1	C5	C4	41.2°	23.2°
C2	S1	C5	O8	113.8°	113.4°
C2	S1	C5	O9	113.6°	113.4°
C2	S1	O8	O9	127.7°	127.4°
C2	S1	C5	H15	77.6°	141.5°
C2	S1	C5	H14	160.0°	95.1°
S1	C2	H7	H6	123.1°	122.2°
S1	C2	C3	H11	83.7°	92.0°
C2	C3	C4	N6	128.0°	119.9°
C2	C3	C4	H11	113.7°	119.8°
C2	C3	N6	H11	117.6°	120.3°
C2	C3	C4	C5	1.6°	47.2°
C3	C2	S1	C5	42.8°	2.1°
C2	C3	N6	C7	125.3°	120.0°
C3	C2	S1	O8	157.7°	115.5°
C3	C2	S1	O9	70.9°	111.3°
C2	C3	C4	H13	118.7°	166.4°
C2	C3	C4	H12	121.9°	72.2°
C3	C2	H7	H6	123.1°	122.1°
C4	C3	N6	H11	117.7°	120.4°
C3	C4	C5	H13	120.3°	119.3°
C3	C4	C5	H12	120.3°	119.4°
C3	C4	C5	S1	28.0°	42.4°
C4	C3	N6	C7	110.0°	120.7°
C3	C4	H13	H12	119.0°	121.5°
C3	C4	C5	H15	90.9°	160.7°
C3	C4	C5	H14	146.8°	75.8°
C4	C3	C2	H7	89.0°	146.8°
C4	C3	C2	H6	148.9°	91.0°
N6	C3	C4	C5	129.6°	167.0°
N6	C3	C4	H13	9.3°	73.7°
N6	C3	C4	H12	110.1°	47.7°
C3	N6	C7	H16	27.6°	150.0°
C3	N6	C7	H17	146.9°	29.9°
N6	C3	C2	H7	39.3°	93.3°
N6	C3	C2	H6	82.8°	28.9°
C4	C5	S1	H15	118.8°	118.3°
C4	C5	S1	H14	118.8°	118.3°
C4	C5	S1	O8	155.0°	90.2°
C4	C5	S1	O9	72.4°	136.6°
C5	C4	H13	H12	119.0°	121.3°
C4	C5	H15	H14	123.4°	123.5°
C5	C4	C3	H11	112.1°	72.7°
C5	S1	O8	O9	129.1°	127.4°
S1	C5	C4	H13	148.3°	161.8°
S1	C5	C4	H12	92.3°	76.9°
S1	C5	H15	H14	123.4°	123.4°
C5	S1	C2	H7	76.1°	121.0°
C5	S1	C2	H6	161.8°	116.8°
N6	C7	H16	H17	119.0°	120.0°
C7	N6	C3	H11	7.7°	0.3°
O8	S1	C5	H15	36.2°	28.1°
O8	S1	C5	H14	86.1°	151.5°
O8	S1	C2	H7	38.8°	125.5°
O8	S1	C2	H6	83.3°	3.3°
O9	S1	C5	H15	168.7°	105.1°
O9	S1	C5	H14	46.4°	18.3°
O9	S1	C2	H7	170.2°	7.6°
O9	S1	C2	H6	48.1°	129.8°
H13	C4	C5	H15	29.5°	80.0°
H13	C4	C5	H14	92.9°	43.5°
H13	C4	C3	H11	127.6°	46.6°
H12	C4	C5	H15	148.8°	41.3°
H12	C4	C5	H14	26.5°	164.8°
H12	C4	C3	H11	8.2°	168.0°
H2	C15	C16	H3	0.2°	0.0°
H4	C17	C16	H3	0.2°	0.1°
H4	C17	C18	H5	0.2°	0.1°
H9	C20	H8	CL1	118.6°	119.9°
H7	C2	C3	H11	157.4°	27.0°
H6	C2	C3	H11	35.3°	149.2°

Release date:	2026-06-10
Definition date:	2025-06-06
Last modified:	2026-06-05
Release status:	REL
Processing site:	PDBC
Derived from:	9V6G