Summary Geometry PCM/PTM Related PDB entries

A1H67

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	1.46Å	1.46Å
C3	N1	sing	1.34Å	1.34Å
C3	C2	sing	1.50Å	1.52Å
N1	C5	sing	1.46Å	1.46Å
C1	C2	sing	1.53Å	1.52Å
C2	N2	sing	1.47Å	1.48Å
C5	C6	sing	1.53Å	1.51Å
C13	C12	doub	1.38Å	1.37Å	Aromatic
C13	C14	sing	1.38Å	1.37Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
N2	C6	sing	1.47Å	1.47Å
N2	C7	sing	1.40Å	1.36Å
C14	C15	doub	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.38Å	1.39Å	Aromatic
C15	C10	sing	1.38Å	1.39Å	Aromatic
C15	CL1	sing	1.74Å	1.73Å
C7	S1	sing	1.76Å	1.72Å	Aromatic
C7	C9	doub	1.34Å	1.40Å	Aromatic
C10	S2	sing	1.76Å	1.76Å
S1	C8	sing	1.76Å	1.71Å	Aromatic
C9	S2	sing	1.76Å	1.75Å
C9	N3	sing	1.32Å	1.31Å	Aromatic
O3	S2	doub	1.42Å	1.42Å
S2	O2	doub	1.42Å	1.43Å
C8	N3	doub	1.29Å	1.30Å	Aromatic
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
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.08Å	1.08Å
C4	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.08Å	1.08Å
C11	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
C14	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C3	N1	122.3°	118.6°
O1	C3	C2	120.4°	118.6°
C4	N1	C3	119.1°	118.5°
C4	N1	C5	117.9°	118.6°
N1	C4	H10	109.5°	109.5°
N1	C4	H11	109.5°	109.5°
N1	C4	H12	109.5°	109.4°
N1	C3	C2	117.2°	122.8°
C3	N1	C5	123.0°	122.9°
C3	C2	C1	110.5°	109.4°
C3	C2	N2	113.8°	110.0°
C3	C2	H4	106.8°	109.4°
N1	C5	C6	108.2°	110.1°
N1	C5	H5	109.8°	109.4°
N1	C5	H6	109.8°	109.3°
C1	C2	N2	111.4°	109.4°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.4°	109.5°
C1	C2	H4	106.8°	109.4°
C2	N2	C6	119.3°	110.1°
C2	N2	C7	121.2°	111.0°
N2	C2	H4	107.2°	109.3°
C5	C6	N2	111.8°	108.7°
C6	C5	H5	109.8°	109.3°
C6	C5	H6	109.8°	109.4°
C5	C6	H13	108.9°	109.6°
C5	C6	H14	108.9°	109.6°
C12	C13	C14	120.5°	120.0°
C13	C12	C11	120.6°	120.0°
C12	C13	H15	119.8°	120.0°
C13	C12	H17	119.7°	120.0°
C13	C14	C15	119.3°	120.0°
C14	C13	H15	119.8°	120.0°
C13	C14	H18	120.4°	120.0°
C12	C11	C10	119.6°	120.0°
C12	C11	H16	120.2°	120.0°
C11	C12	H17	119.7°	120.0°
C6	N2	C7	119.5°	111.0°
N2	C6	H13	108.9°	109.5°
N2	C6	H14	108.9°	109.6°
N2	C7	S1	121.4°	126.0°
N2	C7	C9	128.5°	125.9°
C14	C15	C10	120.7°	120.0°
C14	C15	CL1	118.7°	120.0°
C15	C14	H18	120.3°	120.0°
C11	C10	C15	119.3°	120.0°
C11	C10	S2	121.2°	120.0°
C10	C11	H16	120.2°	120.0°
C10	C15	CL1	120.6°	120.0°
C15	C10	S2	119.5°	120.0°
S1	C7	C9	110.1°	108.1°
C7	S1	C8	85.0°	89.8°
C7	C9	S2	126.5°	122.3°
C7	C9	N3	113.3°	115.5°
C10	S2	C9	107.2°	107.2°
C10	S2	O3	107.8°	106.4°
C10	S2	O2	107.7°	106.4°
S1	C8	N3	114.9°	109.3°
S1	C8	H7	122.5°	125.3°
S2	C9	N3	120.2°	122.2°
C9	S2	O3	107.9°	106.4°
C9	S2	O2	105.5°	106.4°
C9	N3	C8	109.9°	117.3°
O3	S2	O2	120.1°	123.2°
N3	C8	H7	122.5°	125.4°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H5	C5	H6	109.4°	109.3°
H10	C4	H11	109.4°	109.5°
H10	C4	H12	109.4°	109.5°
H11	C4	H12	109.5°	109.5°
H13	C6	H14	109.4°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C3	N1	C4	2.4°	1.7°
O1	C3	N1	C2	178.4°	180.0°
O1	C3	N1	C5	177.7°	178.3°
O1	C3	C2	C1	26.7°	77.1°
O1	C3	C2	N2	152.9°	162.8°
O1	C3	C2	H4	89.0°	42.7°
C4	N1	C3	C5	179.9°	180.0°
C4	N1	C3	C2	179.3°	178.3°
C4	N1	C5	C6	137.0°	161.8°
C4	N1	C5	H5	17.2°	41.7°
C4	N1	C5	H6	103.2°	78.0°
N1	C4	H10	H11	120.0°	120.0°
N1	C4	H10	H12	120.0°	120.0°
N1	C4	H11	H12	120.0°	120.0°
N1	C3	C2	C1	154.9°	102.9°
N1	C3	C2	N2	28.7°	17.2°
C3	N1	C5	C6	42.9°	18.2°
N1	C3	C2	H4	89.3°	137.3°
C3	N1	C5	H5	162.7°	138.3°
C3	N1	C5	H6	76.9°	102.0°
C3	N1	C4	H10	180.0°	90.0°
C3	N1	C4	H11	60.0°	30.0°
C3	N1	C4	H12	60.0°	150.0°
C2	C3	N1	C5	0.6°	1.7°
C3	C2	C1	N2	127.5°	120.5°
C3	C2	C1	H4	115.8°	119.8°
C3	C2	N2	H4	117.8°	120.1°
C3	C2	N2	C6	13.3°	50.3°
C3	C2	N2	C7	163.6°	173.6°
C3	C2	C1	H1	180.0°	179.9°
C3	C2	C1	H2	60.0°	59.9°
C3	C2	C1	H3	60.0°	60.1°
N1	C5	C6	H5	119.8°	120.2°
N1	C5	C6	H6	119.8°	120.1°
N1	C5	C6	N2	54.7°	50.3°
N1	C5	H5	H6	120.6°	119.6°
C5	N1	C4	H10	0.1°	90.0°
C5	N1	C4	H11	119.9°	150.0°
C5	N1	C4	H12	120.1°	30.0°
N1	C5	C6	H13	65.7°	69.4°
N1	C5	C6	H14	175.0°	170.1°
C1	C2	N2	H4	116.5°	119.8°
C1	C2	N2	C6	139.1°	69.9°
C1	C2	N2	C7	37.9°	53.5°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C2	N2	C6	C5	28.3°	69.0°
C2	N2	C6	C7	177.0°	123.3°
C2	N2	C7	S1	47.4°	86.5°
C2	N2	C7	C9	129.3°	93.9°
N2	C2	C1	H1	52.5°	59.6°
N2	C2	C1	H2	172.5°	179.6°
N2	C2	C1	H3	67.5°	60.4°
C2	N2	C6	H13	92.0°	50.8°
C2	N2	C6	H14	148.7°	171.2°
C5	C6	N2	H13	120.4°	119.8°
C5	C6	N2	H14	120.3°	119.8°
C5	C6	N2	C7	154.7°	167.7°
C6	C5	H5	H6	120.6°	119.8°
C5	C6	H13	H14	118.9°	120.4°
C12	C13	C14	H15	180.0°	179.7°
C13	C12	C11	H17	180.0°	180.0°
C12	C13	C14	C15	0.2°	0.0°
C13	C12	C11	C10	0.7°	0.1°
C13	C12	C11	H16	179.4°	179.9°
C12	C13	C14	H18	179.8°	180.0°
C14	C13	C12	C11	0.3°	0.0°
C13	C14	C15	H18	180.0°	180.0°
C13	C14	C15	C10	0.5°	0.0°
C13	C14	C15	CL1	180.0°	180.0°
C14	C13	C12	H17	179.6°	180.0°
C12	C11	C10	H16	180.0°	179.8°
C12	C11	C10	C15	0.9°	0.1°
C12	C11	C10	S2	179.3°	180.0°
C11	C12	C13	H15	179.6°	179.7°
C6	N2	C7	S1	135.6°	36.3°
C6	N2	C7	C9	47.7°	143.3°
C6	N2	C2	H4	104.5°	170.4°
N2	C6	C5	H5	174.5°	170.5°
N2	C6	C5	H6	65.2°	69.8°
N2	C6	H13	H14	119.0°	120.3°
N2	C7	S1	C9	177.3°	179.6°
N2	C7	S1	C8	166.0°	180.0°
N2	C7	C9	S2	5.4°	0.4°
N2	C7	C9	N3	176.2°	179.9°
C7	N2	C2	H4	78.6°	66.3°
C7	N2	C6	H13	85.0°	72.6°
C7	N2	C6	H14	34.3°	47.9°
C14	C15	C10	C11	0.8°	0.1°
C14	C15	C10	CL1	179.5°	180.0°
C14	C15	C10	S2	179.3°	180.0°
C15	C14	C13	H15	179.7°	179.7°
C11	C10	C15	S2	178.4°	179.9°
C11	C10	C15	CL1	179.7°	179.9°
C11	C10	S2	C9	118.6°	113.8°
C11	C10	S2	O3	2.7°	0.3°
C11	C10	S2	O2	128.2°	132.7°
C10	C11	C12	H17	179.3°	179.9°
C15	C10	S2	C9	63.0°	66.4°
C15	C10	S2	O3	178.9°	179.9°
C15	C10	S2	O2	50.2°	47.2°
C15	C10	C11	H16	179.1°	180.0°
C10	C15	C14	H18	179.5°	180.0°
CL1	C15	C10	S2	1.2°	0.0°
CL1	C15	C14	H18	0.0°	0.0°
S1	C7	C9	S2	171.6°	180.0°
S1	C7	C9	N3	6.8°	0.3°
C7	S1	C8	N3	25.2°	0.3°
C7	S1	C8	H7	154.8°	179.9°
C7	C9	S2	C10	61.4°	82.9°
C9	C7	S1	C8	16.8°	0.3°
C7	C9	S2	N3	178.2°	179.7°
C7	C9	S2	O3	54.5°	30.6°
C7	C9	S2	O2	176.0°	163.5°
C7	C9	N3	C8	11.7°	0.0°
C10	S2	C9	O3	115.9°	113.5°
C10	S2	C9	O2	114.7°	113.5°
C10	S2	C9	N3	116.9°	97.4°
C10	S2	O3	O2	123.8°	123.0°
S2	C10	C11	H16	0.7°	0.2°
S1	C8	N3	C9	26.3°	0.2°
S1	C8	N3	H7	180.0°	179.8°
C9	S2	O3	O2	120.8°	123.0°
S2	C9	N3	C8	169.9°	179.7°
N3	C9	S2	O3	127.3°	149.1°
N3	C9	S2	O2	2.2°	16.1°
C9	N3	C8	H7	153.7°	180.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	64.2°	60.1°
H2	C1	C2	H4	55.8°	59.9°
H3	C1	C2	H4	175.7°	179.9°
H5	C5	C6	H13	54.1°	50.8°
H5	C5	C6	H14	65.2°	69.7°
H6	C5	C6	H13	174.5°	170.5°
H6	C5	C6	H14	55.2°	50.0°
H10	C4	H11	H12	120.0°	120.0°
H15	C13	C12	H17	0.4°	0.3°
H15	C13	C14	H18	0.3°	0.3°
H16	C11	C12	H17	0.7°	0.1°

Release date:	2024-12-11
Definition date:	2024-03-28
Last modified:	2024-12-06
Release status:	REL
Processing site:	PDBE
Derived from:	9ETX