JWG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.19Å
C1	C2	sing	1.51Å	1.49Å
C3	C2	sing	1.53Å	1.52Å
C3	N1	sing	1.47Å	1.46Å
N1	C4	sing	1.35Å	1.34Å
C4	C5	sing	1.51Å	1.51Å
C4	O2	doub	1.21Å	1.23Å
C5	C6	sing	1.53Å	1.51Å
C6	C7	sing	1.51Å	1.52Å
O3	C7	doub	1.21Å	1.25Å
C7	O4	sing	1.34Å	1.26Å
C1	O5	sing	1.34Å	1.32Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
N1	H5	sing	0.97Å	1.00Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
O4	H10	sing	0.97Å	0.95Å
O5	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	124.8°	120.0°
O1	C1	O5	120.0°	120.0°
C1	C2	C3	114.6°	109.5°
C2	C1	O5	115.2°	120.0°
C1	C2	H6	108.2°	109.5°
C1	C2	H7	108.2°	109.5°
C2	C3	N1	113.4°	109.5°
C3	C2	H6	108.2°	109.5°
C3	C2	H7	108.1°	109.5°
C2	C3	H8	108.5°	109.5°
C2	C3	H9	108.5°	109.5°
C3	N1	C4	127.3°	120.0°
C3	N1	H5	116.4°	120.0°
N1	C3	H8	108.4°	109.4°
N1	C3	H9	108.4°	109.5°
N1	C4	C5	116.5°	120.0°
N1	C4	O2	122.1°	120.0°
C4	N1	H5	116.4°	120.0°
C5	C4	O2	121.4°	120.0°
C4	C5	C6	110.9°	109.5°
C4	C5	H1	109.1°	109.5°
C4	C5	H2	109.1°	109.5°
C5	C6	C7	116.1°	109.5°
C6	C5	H1	109.1°	109.5°
C6	C5	H2	109.1°	109.4°
C5	C6	H3	107.8°	109.5°
C5	C6	H4	107.8°	109.5°
C6	C7	O3	117.9°	120.0°
C6	C7	O4	118.4°	120.0°
C7	C6	H3	107.8°	109.5°
C7	C6	H4	107.8°	109.5°
O3	C7	O4	123.7°	120.0°
C7	O4	H10	109.5°	117.1°
C1	O5	H11	109.5°	117.0°
H1	C5	H2	109.5°	109.5°
H3	C6	H4	109.5°	109.4°
H6	C2	H7	109.5°	109.5°
H8	C3	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	O5	179.6°	180.0°
O1	C1	C2	C3	9.4°	0.0°
O1	C1	C2	H6	130.2°	120.0°
O1	C1	C2	H7	111.3°	120.0°
O1	C1	O5	H11	0.0°	0.0°
C1	C2	C3	H6	120.8°	120.0°
C1	C2	C3	H7	120.8°	120.0°
C1	C2	C3	N1	168.9°	180.0°
C1	C2	H6	H7	117.7°	120.0°
C1	C2	C3	H8	48.3°	60.0°
C1	C2	C3	H9	70.5°	60.0°
C2	C1	O5	H11	179.6°	180.0°
C2	C3	N1	H8	120.6°	120.0°
C2	C3	N1	H9	120.6°	120.0°
C2	C3	N1	C4	59.1°	180.0°
C3	C2	C1	O5	170.2°	180.0°
C2	C3	N1	H5	121.0°	0.0°
C3	C2	H6	H7	117.6°	120.0°
C2	C3	H8	H9	118.2°	120.0°
C3	N1	C4	H5	180.0°	179.9°
C3	N1	C4	C5	179.6°	180.0°
C3	N1	C4	O2	0.9°	0.4°
N1	C3	C2	H6	70.3°	60.0°
N1	C3	C2	H7	48.1°	60.1°
N1	C3	H8	H9	118.2°	120.0°
N1	C4	C5	O2	179.5°	179.6°
N1	C4	C5	C6	135.8°	179.7°
N1	C4	C5	H1	103.9°	59.7°
N1	C4	C5	H2	15.6°	60.4°
C4	N1	C3	H8	179.6°	60.1°
C4	N1	C3	H9	61.5°	59.9°
C4	C5	C6	H1	120.2°	120.1°
C4	C5	C6	H2	120.2°	120.0°
C4	C5	C6	C7	166.9°	180.0°
C4	C5	H1	H2	119.3°	120.0°
C4	C5	C6	H3	72.1°	60.0°
C4	C5	C6	H4	46.0°	60.0°
C5	C4	N1	H5	0.4°	0.1°
O2	C4	C5	C6	43.7°	0.0°
O2	C4	C5	H1	76.5°	120.0°
O2	C4	C5	H2	163.9°	120.0°
O2	C4	N1	H5	179.1°	179.7°
C5	C6	C7	H3	121.0°	120.0°
C5	C6	C7	H4	121.0°	120.0°
C5	C6	C7	O3	124.1°	0.0°
C5	C6	C7	O4	56.5°	180.0°
C6	C5	H1	H2	119.3°	119.9°
C5	C6	H3	H4	117.0°	119.9°
C6	C7	O3	O4	179.4°	180.0°
C7	C6	C5	H1	46.7°	60.0°
C7	C6	C5	H2	72.9°	60.0°
C7	C6	H3	H4	117.0°	120.1°
C6	C7	O4	H10	179.4°	180.0°
O3	C7	C6	H3	3.1°	120.0°
O3	C7	C6	H4	115.0°	120.0°
O3	C7	O4	H10	0.0°	0.0°
O4	C7	C6	H3	177.5°	60.0°
O4	C7	C6	H4	64.5°	60.0°
O5	C1	C2	H6	49.4°	60.0°
O5	C1	C2	H7	69.1°	60.0°
H1	C5	C6	H3	167.6°	180.0°
H1	C5	C6	H4	74.3°	60.1°
H2	C5	C6	H3	48.1°	60.0°
H2	C5	C6	H4	166.2°	179.9°
H5	N1	C3	H8	0.4°	120.0°
H5	N1	C3	H9	118.5°	120.0°
H6	C2	C3	H8	169.1°	60.0°
H6	C2	C3	H9	50.2°	180.0°
H7	C2	C3	H8	72.4°	180.0°
H7	C2	C3	H9	168.7°	60.0°

Release date:	2023-01-18
Definition date:	2022-05-13
Last modified:	2023-01-13
Release status:	REL
Processing site:	PDBE
Derived from:	7ZTL