ZJE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.25Å
C1	N1	sing	1.35Å	1.34Å
N1	C2	sing	1.46Å	1.45Å
C2	C3	sing	1.53Å	1.52Å
C3	C4	sing	1.55Å	1.52Å
C4	C5	sing	1.55Å	1.49Å
C5	C6	sing	1.54Å	1.49Å
C6	O2	sing	1.44Å	1.42Å
C1	N2	sing	1.35Å	1.35Å
N2	C7	sing	1.47Å	1.47Å
C7	C8	sing	1.53Å	1.51Å
C8	N3	sing	1.47Å	1.46Å
N3	C9	sing	1.47Å	1.46Å
C9	C10	sing	1.53Å	1.52Å
N3	C11	sing	1.35Å	1.35Å
C11	O3	doub	1.22Å	1.23Å
C11	C12	sing	1.47Å	1.45Å
C12	C13	doub	1.37Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.43Å	Aromatic
C14	C15	doub	1.34Å	1.35Å	Aromatic
C15	S1	sing	1.71Å	1.70Å	Aromatic
C3	O2	sing	1.44Å	1.42Å
N2	C10	sing	1.47Å	1.47Å
C12	S1	sing	1.76Å	1.73Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
C10	H17	sing	1.09Å	1.10Å
C10	H18	sing	1.09Å	1.10Å
C13	H19	sing	1.08Å	1.08Å
C15	H21	sing	1.08Å	1.08Å
C14	H20	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	121.6°	120.0°
O1	C1	N2	120.9°	120.0°
C1	N1	C2	123.6°	120.0°
N1	C1	N2	117.3°	120.0°
C1	N1	H1	118.2°	119.9°
N1	C2	C3	111.9°	109.5°
C2	N1	H1	118.2°	120.0°
N1	C2	H2	108.8°	109.5°
N1	C2	H3	108.8°	109.5°
C2	C3	C4	118.7°	110.6°
C2	C3	O2	108.2°	110.6°
C3	C2	H2	108.9°	109.5°
C3	C2	H3	108.8°	109.5°
C2	C3	H4	108.5°	110.5°
C3	C4	C5	102.3°	102.1°
C4	C3	O2	103.1°	103.5°
C3	C4	H5	111.2°	110.9°
C3	C4	H6	111.2°	111.0°
C4	C3	H4	108.4°	110.6°
C4	C5	C6	102.1°	104.2°
C5	C4	H5	111.2°	110.9°
C5	C4	H6	111.2°	111.0°
C4	C5	H7	111.3°	110.5°
C4	C5	H8	111.3°	110.5°
C5	C6	O2	107.9°	107.3°
C6	C5	H7	111.3°	110.5°
C6	C5	H8	111.3°	110.5°
C5	C6	H9	109.9°	109.9°
C5	C6	H10	109.9°	109.9°
C6	O2	C3	108.9°	107.0°
O2	C6	H9	109.9°	109.9°
O2	C6	H10	109.9°	109.8°
C1	N2	C7	125.2°	120.6°
C1	N2	C10	120.6°	120.5°
N2	C7	C8	111.8°	108.6°
C7	N2	C10	113.8°	118.9°
N2	C7	H11	108.9°	109.6°
N2	C7	H12	108.9°	109.7°
C7	C8	N3	109.5°	108.7°
C8	C7	H11	108.9°	109.6°
C8	C7	H12	108.9°	109.6°
C7	C8	H13	109.5°	109.6°
C7	C8	H14	109.5°	109.6°
C8	N3	C9	111.7°	118.8°
C8	N3	C11	118.2°	120.6°
N3	C8	H13	109.5°	109.6°
N3	C8	H14	109.5°	109.6°
N3	C9	C10	109.8°	108.6°
C9	N3	C11	130.1°	120.6°
N3	C9	H15	109.4°	109.6°
N3	C9	H16	109.4°	109.6°
C9	C10	N2	111.0°	108.9°
C9	C10	H17	109.1°	109.6°
C9	C10	H18	109.1°	109.6°
C10	C9	H15	109.4°	109.6°
C10	C9	H16	109.4°	109.6°
N3	C11	O3	120.7°	120.0°
N3	C11	C12	120.8°	120.0°
O3	C11	C12	118.3°	120.0°
C11	C12	C13	132.5°	125.5°
C11	C12	S1	117.0°	125.4°
C12	C13	C14	111.2°	113.3°
C13	C12	S1	110.5°	109.1°
C12	C13	H19	124.4°	123.4°
C13	C14	C15	113.3°	115.1°
C14	C13	H19	124.4°	123.3°
C13	C14	H20	123.3°	122.4°
C14	C15	S1	112.5°	111.0°
C14	C15	H21	123.8°	124.5°
C15	C14	H20	123.3°	122.5°
C15	S1	C12	92.2°	91.5°
S1	C15	H21	123.8°	124.5°
O2	C3	H4	109.7°	110.8°
N2	C10	H17	109.1°	109.8°
N2	C10	H18	109.1°	109.3°
H5	C4	H6	109.5°	110.8°
H7	C5	H8	109.4°	110.5°
H9	C6	H10	109.4°	110.0°
H11	C7	H12	109.5°	109.6°
H13	C8	H14	109.5°	109.7°
H17	C10	H18	109.5°	109.6°
H2	C2	H3	109.5°	109.4°
H15	C9	H16	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	N2	175.6°	180.0°
O1	C1	N1	C2	1.8°	5.0°
O1	C1	N2	C7	177.6°	174.9°
O1	C1	N2	C10	9.9°	5.3°
O1	C1	N1	H1	178.2°	174.7°
C1	N1	C2	H1	180.0°	179.7°
C1	N1	C2	C3	81.3°	179.7°
N1	C1	N2	C7	6.8°	5.1°
N1	C1	N2	C10	165.7°	174.7°
C1	N1	C2	H2	39.1°	60.3°
C1	N1	C2	H3	158.4°	59.7°
N1	C2	C3	H2	120.4°	120.0°
N1	C2	C3	H3	120.4°	120.1°
N1	C2	C3	C4	167.2°	180.0°
C2	N1	C1	N2	177.4°	175.0°
N1	C2	C3	O2	50.4°	65.9°
N1	C2	H2	H3	118.9°	120.0°
N1	C2	C3	H4	68.6°	57.1°
C2	C3	C4	O2	119.5°	118.5°
C2	C3	C4	H4	124.2°	122.8°
C2	C3	C4	C5	158.5°	155.5°
C2	C3	O2	C6	153.1°	158.6°
C2	C3	O2	H4	118.2°	122.9°
C3	C2	N1	H1	98.7°	0.0°
C2	C3	C4	H5	82.7°	37.4°
C2	C3	C4	H6	39.6°	86.2°
C3	C2	H2	H3	118.9°	120.0°
C3	C4	C5	H5	118.8°	118.1°
C3	C4	C5	H6	118.8°	118.3°
C3	C4	C5	C6	35.9°	20.8°
C4	C3	O2	C6	26.6°	40.1°
C4	C3	O2	H4	115.3°	118.6°
C3	C4	H5	H6	123.3°	123.7°
C3	C4	C5	H7	82.9°	97.8°
C3	C4	C5	H8	154.7°	139.6°
C4	C3	C2	H2	72.4°	59.9°
C4	C3	C2	H3	46.8°	60.0°
C4	C5	C6	H7	118.8°	118.7°
C4	C5	C6	H8	118.8°	118.8°
C4	C5	C6	O2	20.9°	2.1°
C5	C4	C3	O2	38.9°	37.0°
C5	C4	H5	H6	123.3°	123.7°
C4	C5	H7	H8	123.4°	122.6°
C4	C5	C6	H9	140.7°	117.4°
C4	C5	C6	H10	98.9°	121.4°
C5	C4	C3	H4	77.3°	81.7°
C5	C6	O2	H9	119.8°	119.5°
C5	C6	O2	H10	119.8°	119.4°
C5	C6	O2	C3	3.8°	26.5°
C6	C5	C4	H5	154.7°	97.3°
C6	C5	C4	H6	83.0°	139.1°
C6	C5	H7	H8	123.4°	122.6°
C5	C6	H9	H10	120.7°	121.1°
O2	C6	C5	H7	97.9°	120.8°
O2	C6	C5	H8	139.7°	116.7°
O2	C6	H9	H10	120.7°	121.0°
C6	O2	C3	H4	88.8°	78.5°
C1	N2	C7	C10	173.0°	179.8°
C1	N2	C7	C8	135.8°	124.8°
C1	N2	C10	C9	135.5°	124.9°
N2	C1	N1	H1	2.6°	5.3°
C1	N2	C7	H11	103.9°	115.5°
C1	N2	C7	H12	15.4°	4.9°
C1	N2	C10	H17	104.3°	4.9°
C1	N2	C10	H18	15.3°	115.4°
N2	C7	C8	H11	120.3°	119.8°
N2	C7	C8	H12	120.3°	119.9°
N2	C7	C8	N3	54.0°	49.5°
C7	N2	C10	C9	51.2°	54.9°
N2	C7	H11	H12	118.9°	120.5°
N2	C7	C8	H13	174.0°	169.2°
N2	C7	C8	H14	66.0°	70.4°
C7	N2	C10	H17	69.1°	174.9°
C7	N2	C10	H18	171.4°	64.8°
C7	C8	N3	H13	120.0°	119.8°
C7	C8	N3	H14	120.0°	119.8°
C7	C8	N3	C9	59.7°	55.2°
C7	C8	N3	C11	122.5°	124.5°
C8	C7	N2	C10	51.2°	55.1°
C8	C7	H11	H12	119.0°	120.3°
C7	C8	H13	H14	120.0°	120.4°
C8	N3	C9	C11	177.5°	179.7°
C8	N3	C9	C10	60.2°	54.9°
C8	N3	C11	O3	20.4°	176.8°
C8	N3	C11	C12	156.0°	3.3°
N3	C8	C7	H11	66.3°	70.3°
N3	C8	C7	H12	174.4°	169.3°
N3	C8	H13	H14	120.0°	120.4°
C8	N3	C9	H15	179.8°	64.8°
C8	N3	C9	H16	59.9°	174.7°
N3	C9	C10	H15	120.0°	119.7°
N3	C9	C10	H16	120.0°	119.8°
C9	N3	C11	O3	157.0°	3.5°
C9	N3	C11	C12	26.6°	176.4°
N3	C9	C10	N2	54.5°	49.1°
C9	N3	C8	H13	179.7°	175.0°
C9	N3	C8	H14	60.3°	64.6°
N3	C9	C10	H17	65.7°	169.2°
N3	C9	C10	H18	174.8°	70.5°
N3	C9	H15	H16	119.8°	120.4°
C10	C9	N3	C11	122.3°	124.8°
C9	C10	N2	H17	120.3°	120.0°
C9	C10	N2	H18	120.2°	119.7°
C9	C10	H17	H18	119.3°	120.3°
C10	C9	H15	H16	119.9°	120.4°
N3	C11	O3	C12	176.5°	180.0°
N3	C11	C12	C13	12.3°	134.3°
N3	C11	C12	S1	171.0°	45.7°
C11	N3	C8	H13	2.5°	4.7°
C11	N3	C8	H14	117.5°	115.7°
C11	N3	C9	H15	2.2°	115.5°
C11	N3	C9	H16	117.7°	5.0°
O3	C11	C12	C13	164.1°	45.7°
O3	C11	C12	S1	12.5°	134.4°
C11	C12	C13	S1	176.8°	180.0°
C11	C12	C13	C14	172.4°	180.0°
C11	C12	S1	C15	172.0°	179.8°
C11	C12	C13	H19	7.6°	0.2°
C12	C13	C14	H19	180.0°	179.8°
C12	C13	C14	C15	0.7°	0.3°
C13	C12	S1	C15	5.4°	0.2°
C12	C13	C14	H20	179.2°	179.7°
C13	C14	C15	H20	180.0°	180.0°
C13	C14	C15	S1	3.4°	0.4°
C14	C13	C12	S1	4.4°	0.0°
C13	C14	C15	H21	176.6°	180.0°
C14	C15	S1	H21	180.0°	179.5°
C14	C15	S1	C12	5.1°	0.4°
C15	C14	C13	H19	179.3°	180.0°
S1	C15	C14	H20	176.6°	179.5°
O2	C3	C4	H5	157.8°	81.2°
O2	C3	C4	H6	79.9°	155.2°
C3	O2	C6	H9	116.0°	93.0°
C3	O2	C6	H10	123.6°	145.9°
O2	C3	C2	H2	170.7°	174.1°
O2	C3	C2	H3	70.0°	54.1°
C10	N2	C7	H11	69.1°	64.7°
C10	N2	C7	H12	171.6°	174.9°
N2	C10	H17	H18	119.3°	120.1°
N2	C10	C9	H15	174.6°	70.7°
N2	C10	C9	H16	65.5°	168.8°
S1	C12	C13	H19	175.6°	179.7°
C12	S1	C15	H21	174.9°	179.9°
H1	N1	C2	H2	140.9°	120.0°
H1	N1	C2	H3	21.6°	120.0°
H5	C4	C5	H7	35.9°	144.0°
H5	C4	C5	H8	86.5°	21.4°
H5	C4	C3	H4	41.5°	160.2°
H6	C4	C5	H7	158.2°	20.4°
H6	C4	C5	H8	35.9°	102.2°
H6	C4	C3	H4	163.8°	36.6°
H7	C5	C6	H9	21.9°	1.3°
H7	C5	C6	H10	142.3°	119.9°
H8	C5	C6	H9	100.5°	123.9°
H8	C5	C6	H10	19.9°	2.7°
H11	C7	C8	H13	53.7°	49.4°
H11	C7	C8	H14	173.7°	169.8°
H12	C7	C8	H13	65.6°	70.9°
H12	C7	C8	H14	54.4°	49.5°
H17	C10	C9	H15	54.3°	49.4°
H17	C10	C9	H16	174.2°	71.1°
H18	C10	C9	H15	65.2°	169.8°
H18	C10	C9	H16	54.7°	49.3°
H19	C13	C14	H20	0.8°	0.1°
H21	C15	C14	H20	3.4°	0.0°
H2	C2	C3	H4	51.8°	62.9°
H3	C2	C3	H4	171.0°	177.2°

Release date:	2023-03-29
Definition date:	2023-03-14
Last modified:	2023-03-24
Release status:	REL
Processing site:	RCSB
Derived from:	7FUU