UXB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	O	sing	1.43Å	1.37Å
C8	C7	sing	1.53Å	1.50Å
CL	C4	sing	1.74Å	1.64Å
C7	C6	sing	1.53Å	1.51Å
C4	C5	doub	1.38Å	1.36Å	Aromatic
C4	C3	sing	1.38Å	1.31Å	Aromatic
C5	C	sing	1.38Å	1.36Å	Aromatic
C3	C2	doub	1.38Å	1.35Å	Aromatic
C	C1	doub	1.38Å	1.35Å	Aromatic
C6	C2	sing	1.51Å	1.56Å
C6	N	sing	1.47Å	1.52Å
C2	C1	sing	1.38Å	1.33Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.08Å	1.08Å
C	H9	sing	1.08Å	1.08Å
N	H10	sing	1.01Å	1.00Å
N	H11	sing	1.01Å	1.00Å
O	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C8	C7	109.1°	109.4°
O	C8	H3	109.6°	109.4°
O	C8	H4	109.5°	109.5°
C8	O	H13	109.5°	114.0°
C8	C7	C6	114.5°	109.4°
C8	C7	H1	108.2°	109.5°
C8	C7	H2	108.2°	109.4°
C7	C8	H3	109.6°	109.5°
C7	C8	H4	109.6°	109.5°
CL	C4	C5	124.6°	120.0°
CL	C4	C3	116.2°	120.0°
C7	C6	C2	120.1°	109.5°
C7	C6	N	104.0°	109.5°
C6	C7	H1	108.2°	109.4°
C6	C7	H2	108.2°	109.5°
C7	C6	H7	106.7°	109.5°
C5	C4	C3	118.9°	120.0°
C4	C5	C	117.2°	119.9°
C4	C5	H6	121.4°	120.0°
C4	C3	C2	123.2°	119.9°
C4	C3	H8	118.4°	120.1°
C5	C	C1	123.5°	120.1°
C	C5	H6	121.4°	120.0°
C5	C	H9	118.3°	120.0°
C3	C2	C6	126.6°	120.0°
C3	C2	C1	119.5°	120.0°
C2	C3	H8	118.4°	120.0°
C	C1	C2	117.4°	120.0°
C	C1	H5	121.3°	120.0°
C1	C	H9	118.2°	120.0°
C2	C6	N	112.4°	109.5°
C6	C2	C1	112.4°	120.0°
C2	C6	H7	106.2°	109.5°
N	C6	H7	106.6°	109.4°
C6	N	H10	109.5°	111.0°
C6	N	H11	109.4°	111.0°
C2	C1	H5	121.3°	120.0°
H1	C7	H2	109.5°	109.5°
H3	C8	H4	109.5°	109.5°
H10	N	H11	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C8	C7	H3	120.0°	119.9°
O	C8	C7	H4	119.9°	120.0°
O	C8	C7	C6	95.2°	180.0°
O	C8	C7	H1	144.1°	60.0°
O	C8	C7	H2	25.6°	60.1°
O	C8	H3	H4	120.1°	120.0°
C8	C7	C6	H1	120.8°	120.0°
C8	C7	C6	H2	120.7°	119.9°
C8	C7	C6	C2	95.3°	175.0°
C8	C7	C6	N	137.9°	65.0°
C8	C7	H1	H2	117.7°	120.0°
C7	C8	H3	H4	120.2°	120.1°
C8	C7	C6	H7	25.5°	55.0°
C7	C8	O	H13	180.0°	179.9°
CL	C4	C5	C3	174.4°	179.7°
CL	C4	C5	C	174.9°	180.0°
CL	C4	C3	C2	171.6°	180.0°
CL	C4	C5	H6	5.1°	0.0°
CL	C4	C3	H8	8.4°	0.2°
C7	C6	C2	C3	32.0°	100.0°
C7	C6	C2	N	122.8°	120.0°
C7	C6	C2	H7	121.0°	120.1°
C7	C6	N	H7	112.6°	120.0°
C7	C6	C2	C1	133.6°	79.9°
C6	C7	H1	H2	117.7°	120.0°
C6	C7	C8	H3	24.8°	60.0°
C6	C7	C8	H4	144.9°	60.0°
C7	C6	N	H10	180.0°	176.0°
C7	C6	N	H11	60.0°	60.0°
C4	C5	C	H6	180.0°	180.0°
C5	C4	C3	C2	3.3°	0.3°
C4	C5	C	C1	1.3°	0.0°
C5	C4	C3	H8	176.7°	179.9°
C4	C5	C	H9	178.8°	180.0°
C3	C4	C5	C	0.5°	0.3°
C4	C3	C2	H8	180.0°	179.8°
C4	C3	C2	C6	158.4°	180.0°
C4	C3	C2	C1	6.3°	0.0°
C3	C4	C5	H6	179.5°	179.8°
C5	C	C1	H9	180.0°	179.9°
C5	C	C1	C2	1.6°	0.2°
C5	C	C1	H5	178.4°	180.0°
C3	C2	C1	C	5.2°	0.2°
C3	C2	C6	C1	165.6°	179.9°
C3	C2	C6	N	90.9°	140.0°
C3	C2	C1	H5	174.8°	180.0°
C3	C2	C6	H7	153.0°	20.1°
C	C1	C2	C6	161.6°	179.7°
C	C1	C2	H5	180.0°	179.8°
C1	C	C5	H6	178.7°	180.0°
C2	C6	N	H7	115.9°	120.0°
C2	C6	C7	H1	25.5°	55.1°
C2	C6	C7	H2	144.0°	65.0°
C6	C2	C1	H5	18.4°	0.0°
C6	C2	C3	H8	21.6°	0.2°
C2	C6	N	H10	48.5°	64.0°
C2	C6	N	H11	71.5°	60.0°
N	C6	C2	C1	103.5°	40.0°
N	C6	C7	H1	101.3°	175.0°
N	C6	C7	H2	17.2°	55.0°
C6	N	H10	H11	120.0°	124.0°
C1	C2	C6	H7	12.6°	160.0°
C1	C2	C3	H8	173.7°	179.8°
C2	C1	C	H9	178.4°	179.7°
H1	C7	C8	H3	96.0°	59.9°
H1	C7	C8	H4	24.1°	180.0°
H1	C7	C6	H7	146.2°	65.0°
H2	C7	C8	H3	145.5°	180.0°
H2	C7	C8	H4	94.4°	59.9°
H2	C7	C6	H7	95.3°	174.9°
H3	C8	O	H13	60.0°	60.0°
H4	C8	O	H13	60.1°	60.0°
H5	C1	C	H9	1.6°	0.1°
H6	C5	C	H9	1.2°	0.1°
H7	C6	N	H10	67.4°	56.0°
H7	C6	N	H11	172.6°	180.0°

Release date:	2022-11-02
Definition date:	2022-08-26
Last modified:	2022-10-28
Release status:	REL
Processing site:	RCSB
Derived from:	5ST5