A1BRT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.42Å
O	C1	sing	1.36Å	1.37Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C7	C8	sing	1.54Å	1.54Å
C8	C9	sing	1.54Å	1.54Å
C5	C9	sing	1.51Å	1.51Å
C9	N	sing	1.47Å	1.47Å
N	C10	sing	1.46Å	1.47Å
C10	C11	sing	1.53Å	1.53Å
C12	C11	sing	1.51Å	1.52Å
N1	C12	sing	1.35Å	1.33Å
O1	C12	doub	1.21Å	1.23Å
C11	C13	sing	1.53Å	1.54Å
C13	C14	sing	1.53Å	1.53Å
C14	C15	sing	1.50Å	1.51Å
N	C15	sing	1.33Å	1.36Å
C15	O2	doub	1.21Å	1.23Å
N1	H15	sing	0.97Å	1.00Å
N1	H14	sing	0.97Å	1.00Å
C4	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C11	H1	sing	1.09Å	1.10Å
C9	H	sing	1.09Å	1.10Å
C3	H6	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C	H3	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	117.8°	117.0°
O	C	H3	109.5°	109.5°
O	C	H2	109.5°	109.5°
O	C	H4	109.4°	109.5°
O	C1	C2	125.0°	119.9°
O	C1	C6	115.4°	120.0°
C1	C2	C3	119.9°	119.9°
C2	C1	C6	119.3°	120.1°
C1	C2	H5	120.0°	120.1°
C2	C3	C4	120.8°	120.0°
C2	C3	H6	119.6°	120.0°
C3	C2	H5	120.1°	120.1°
C3	C4	C5	119.3°	120.4°
C3	C4	H7	120.3°	119.8°
C4	C3	H6	119.6°	120.0°
C4	C5	C6	120.5°	119.9°
C4	C5	C9	127.8°	130.4°
C5	C4	H7	120.3°	119.8°
C5	C6	C1	120.2°	119.9°
C5	C6	C7	111.5°	109.8°
C6	C5	C9	111.7°	109.8°
C1	C6	C7	128.3°	130.4°
C6	C7	C8	103.4°	105.2°
C6	C7	H8	111.0°	110.3°
C6	C7	H9	111.0°	110.3°
C7	C8	C9	108.5°	102.4°
C8	C7	H8	111.0°	110.3°
C8	C7	H9	111.0°	110.3°
C7	C8	H10	109.7°	110.8°
C7	C8	H11	109.7°	110.9°
C8	C9	C5	103.4°	105.2°
C8	C9	N	115.7°	110.3°
C9	C8	H10	109.7°	110.8°
C9	C8	H11	109.7°	110.8°
C8	C9	H	108.1°	110.3°
C5	C9	N	111.9°	110.3°
C5	C9	H	108.4°	110.3°
C9	N	C10	115.5°	117.9°
C9	N	C15	118.8°	117.9°
N	C9	H	108.9°	110.3°
N	C10	C11	113.8°	110.5°
C10	N	C15	125.6°	124.2°
N	C10	H13	108.4°	109.3°
N	C10	H12	108.4°	109.2°
C10	C11	C12	100.0°	109.6°
C10	C11	C13	108.3°	108.6°
C11	C10	H13	108.4°	109.3°
C11	C10	H12	108.4°	109.2°
C10	C11	H1	112.5°	109.6°
C11	C12	N1	116.5°	120.0°
C11	C12	O1	121.1°	120.0°
C12	C11	C13	110.4°	109.6°
C12	C11	H1	112.6°	109.8°
N1	C12	O1	122.4°	120.0°
C12	N1	H15	120.0°	120.0°
C12	N1	H14	120.0°	120.1°
C11	C13	C14	115.8°	108.4°
C11	C13	H16	107.9°	109.7°
C11	C13	H17	107.8°	109.7°
C13	C11	H1	112.3°	109.6°
C13	C14	C15	117.4°	109.9°
C14	C13	H16	107.8°	109.7°
C14	C13	H17	107.9°	109.6°
C13	C14	H19	107.4°	109.5°
C13	C14	H18	107.4°	109.4°
C14	C15	N	118.2°	123.5°
C14	C15	O2	119.8°	118.3°
C15	C14	H19	107.5°	109.4°
C15	C14	H18	107.5°	109.4°
N	C15	O2	122.0°	118.3°
H15	N1	H14	120.0°	119.9°
H8	C7	H9	109.5°	110.4°
H10	C8	H11	109.5°	110.9°
H13	C10	H12	109.5°	109.3°
H16	C13	H17	109.5°	109.7°
H19	C14	H18	109.5°	109.3°
H3	C	H2	109.5°	109.5°
H3	C	H4	109.5°	109.4°
H2	C	H4	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C2	10.6°	0.0°
C	O	C1	C6	175.3°	179.2°
O	C	H3	H2	120.0°	120.1°
O	C	H3	H4	120.0°	120.1°
O	C	H2	H4	120.0°	120.1°
O	C1	C2	C6	173.9°	179.2°
O	C1	C2	C3	170.8°	179.9°
O	C1	C6	C5	172.2°	179.8°
O	C1	C6	C7	9.9°	0.3°
O	C1	C2	H5	9.3°	0.5°
C1	O	C	H3	180.0°	60.0°
C1	O	C	H2	60.0°	60.0°
C1	O	C	H4	60.0°	180.0°
C1	C2	C3	H5	180.0°	179.4°
C1	C2	C3	C4	2.1°	0.6°
C2	C1	C6	C5	2.2°	0.6°
C2	C1	C6	C7	175.6°	179.4°
C1	C2	C3	H6	177.9°	179.5°
C2	C3	C4	H6	180.0°	179.9°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C1	C6	3.1°	0.9°
C2	C3	C4	H7	179.8°	179.7°
C3	C4	C5	H7	180.0°	179.7°
C3	C4	C5	C6	0.6°	0.3°
C3	C4	C5	C9	179.4°	179.7°
C4	C3	C2	H5	177.8°	180.0°
C4	C5	C6	C9	178.9°	180.0°
C4	C5	C6	C1	0.4°	0.0°
C4	C5	C6	C7	177.8°	180.0°
C4	C5	C9	C8	174.1°	162.9°
C4	C5	C9	N	60.7°	78.3°
C4	C5	C9	H	59.5°	43.9°
C5	C4	C3	H6	179.8°	179.9°
C5	C6	C1	C7	177.9°	180.0°
C5	C6	C7	C8	9.7°	17.2°
C6	C5	C9	C8	4.7°	17.1°
C6	C5	C9	N	120.5°	101.8°
C6	C5	C4	H7	179.3°	180.0°
C5	C6	C7	H8	128.7°	136.1°
C5	C6	C7	H9	109.3°	101.7°
C6	C5	C9	H	119.3°	136.1°
C1	C6	C7	C8	172.3°	162.9°
C1	C6	C5	C9	178.6°	180.0°
C1	C6	C7	H8	53.3°	43.9°
C1	C6	C7	H9	68.7°	78.3°
C6	C1	C2	H5	176.9°	179.7°
C6	C7	C8	H8	119.0°	119.0°
C6	C7	C8	H9	119.0°	118.9°
C6	C7	C8	C9	12.4°	26.3°
C7	C6	C5	C9	3.2°	0.0°
C6	C7	H8	H9	122.8°	122.1°
C6	C7	C8	H10	107.5°	91.9°
C6	C7	C8	H11	132.2°	144.5°
C7	C8	C9	H10	119.8°	118.2°
C7	C8	C9	H11	119.8°	118.3°
C7	C8	C9	C5	10.6°	26.3°
C7	C8	C9	N	112.1°	92.6°
C8	C7	H8	H9	122.8°	122.1°
C7	C8	H10	H11	120.5°	123.6°
C7	C8	C9	H	125.5°	145.3°
C8	C9	C5	N	125.2°	118.9°
C8	C9	C5	H	114.6°	119.0°
C8	C9	N	H	122.0°	122.1°
C8	C9	N	C10	73.4°	50.4°
C8	C9	N	C15	109.8°	129.7°
C9	C8	C7	H8	131.4°	145.2°
C9	C8	C7	H9	106.7°	92.6°
C9	C8	H10	H11	120.4°	123.5°
C5	C9	N	H	119.9°	122.1°
C5	C9	N	C10	44.7°	65.4°
C5	C9	N	C15	132.1°	114.6°
C9	C5	C4	H7	0.6°	0.0°
C5	C9	C8	H10	109.2°	91.9°
C5	C9	C8	H11	130.5°	144.6°
C9	N	C10	C15	176.5°	180.0°
C9	N	C10	C11	154.4°	160.9°
C9	N	C15	C14	179.6°	177.8°
C9	N	C15	O2	1.4°	2.2°
N	C9	C8	H10	128.1°	149.2°
N	C9	C8	H11	7.7°	25.7°
C9	N	C10	H13	33.7°	78.8°
C9	N	C10	H12	85.0°	40.8°
N	C10	C11	H13	120.6°	120.3°
N	C10	C11	H12	120.6°	120.1°
N	C10	C11	C12	164.6°	170.5°
N	C10	C11	C13	49.0°	50.8°
C10	N	C15	C14	3.2°	2.3°
C10	N	C15	O2	177.8°	177.8°
N	C10	H13	H12	118.0°	119.5°
N	C10	C11	H1	75.7°	69.0°
C10	N	C9	H	164.6°	172.5°
C10	C11	C12	C13	114.0°	119.2°
C10	C11	C12	H1	119.6°	120.4°
C10	C11	C12	N1	75.2°	180.0°
C10	C11	C12	O1	101.3°	0.0°
C10	C11	C13	H1	124.8°	119.7°
C10	C11	C13	C14	48.1°	67.5°
C11	C10	N	C15	29.1°	19.1°
C11	C10	H13	H12	118.0°	119.5°
C10	C11	C13	H16	169.0°	52.2°
C10	C11	C13	H17	72.9°	172.7°
C11	C12	N1	O1	176.4°	179.9°
C12	C11	C13	H1	126.6°	120.5°
C12	C11	C13	C14	156.7°	172.7°
C11	C12	N1	H15	176.4°	0.1°
C11	C12	N1	H14	3.6°	179.7°
C12	C11	C10	H13	74.7°	50.2°
C12	C11	C10	H12	44.0°	69.4°
C12	C11	C13	H16	82.4°	67.5°
C12	C11	C13	H17	35.7°	53.0°
N1	C12	C11	C13	170.8°	60.9°
C12	N1	H15	H14	180.0°	179.8°
N1	C12	C11	H1	44.4°	59.5°
O1	C12	C11	C13	12.7°	119.2°
O1	C12	N1	H15	0.0°	180.0°
O1	C12	N1	H14	180.0°	0.2°
O1	C12	C11	H1	139.1°	120.4°
C11	C13	C14	H16	121.0°	119.8°
C11	C13	C14	H17	120.9°	119.7°
C11	C13	C14	C15	25.2°	49.0°
C13	C11	C10	H13	169.6°	69.6°
C13	C11	C10	H12	71.6°	170.9°
C11	C13	H16	H17	117.1°	120.5°
C11	C13	C14	H19	95.9°	71.2°
C11	C13	C14	H18	146.4°	169.0°
C13	C14	C15	H19	121.1°	120.2°
C13	C14	C15	H18	121.1°	120.1°
C13	C14	C15	N	1.0°	17.7°
C13	C14	C15	O2	179.9°	162.4°
C14	C13	H16	H17	117.1°	120.5°
C13	C14	H19	H18	116.4°	119.8°
C14	C13	C11	H1	76.7°	52.2°
C14	C15	N	O2	179.0°	179.9°
C15	C14	C13	H16	146.2°	70.8°
C15	C14	C13	H17	95.7°	168.7°
C15	C14	H19	H18	116.5°	119.7°
C15	N	C10	H13	149.7°	101.2°
C15	N	C10	H12	91.5°	139.3°
N	C15	C14	H19	120.1°	102.6°
N	C15	C14	H18	122.2°	137.7°
C15	N	C9	H	12.2°	7.6°
O2	C15	C14	H19	58.9°	77.3°
O2	C15	C14	H18	58.8°	42.3°
H7	C4	C3	H6	0.2°	0.3°
H8	C7	C8	H10	11.5°	27.1°
H8	C7	C8	H11	108.8°	96.5°
H9	C7	C8	H10	133.5°	149.2°
H9	C7	C8	H11	13.2°	25.6°
H10	C8	C9	H	5.6°	27.1°
H11	C8	C9	H	114.7°	96.4°
H13	C10	C11	H1	45.0°	170.7°
H12	C10	C11	H1	163.7°	51.1°
H16	C13	C14	H19	25.0°	169.0°
H16	C13	C14	H18	92.7°	49.3°
H16	C13	C11	H1	44.2°	172.0°
H17	C13	C14	H19	143.2°	48.5°
H17	C13	C14	H18	25.4°	71.2°
H17	C13	C11	H1	162.3°	67.5°
H6	C3	C2	H5	2.2°	0.1°
H3	C	H2	H4	120.0°	119.9°

Release date:	2025-02-26
Definition date:	2025-01-14
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HXW