YXA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C14	sing	1.51Å	1.51Å
C14	O15	sing	1.34Å	1.37Å	Aromatic
C14	C13	doub	1.37Å	1.47Å	Aromatic
O15	C11	sing	1.34Å	1.39Å	Aromatic
O18	C17	doub	1.22Å	1.25Å
C17	C13	sing	1.47Å	1.48Å
C17	O19	sing	1.35Å	1.25Å
C13	C12	sing	1.47Å	1.38Å	Aromatic
BR	C6	sing	1.89Å	1.88Å
C11	C12	doub	1.34Å	1.40Å	Aromatic
C11	C10	sing	1.51Å	1.51Å
C7	C6	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.39Å	1.38Å	Aromatic
C10	N1	sing	1.47Å	1.46Å
C6	C5	sing	1.39Å	1.39Å	Aromatic
C8	N1	sing	1.38Å	1.34Å	Aromatic
C8	C9	doub	1.41Å	1.46Å	Aromatic
N1	C2	sing	1.37Å	1.36Å	Aromatic
C5	C4	doub	1.37Å	1.39Å	Aromatic
C9	C4	sing	1.40Å	1.39Å	Aromatic
C9	C3	sing	1.46Å	1.42Å	Aromatic
C2	C3	doub	1.34Å	1.39Å	Aromatic
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.09Å	1.10Å
C16	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
C4	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.08Å	1.08Å
O19	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C14	O15	117.3°	125.8°
C16	C14	C13	134.3°	125.8°
C14	C16	H4	109.5°	109.5°
C14	C16	H5	109.5°	109.5°
C14	C16	H6	109.5°	109.5°
O15	C14	C13	108.4°	108.4°
C14	O15	C11	106.9°	110.9°
C14	C13	C17	122.9°	127.2°
C14	C13	C12	106.4°	105.6°
O15	C11	C12	111.0°	109.1°
O15	C11	C10	125.7°	125.4°
O18	C17	C13	118.5°	120.1°
O18	C17	O19	123.0°	120.0°
C13	C17	O19	118.5°	119.9°
C17	C13	C12	130.7°	127.3°
C17	O19	H12	109.5°	117.0°
C13	C12	C11	107.3°	106.0°
C13	C12	H3	126.3°	127.0°
BR	C6	C7	117.9°	119.7°
BR	C6	C5	120.4°	119.7°
C12	C11	C10	123.3°	125.5°
C11	C12	H3	126.3°	127.0°
C11	C10	N1	104.3°	109.5°
C11	C10	H1	110.7°	109.5°
C11	C10	H2	110.7°	109.5°
C6	C7	C8	118.7°	119.8°
C7	C6	C5	121.7°	120.6°
C6	C7	H11	120.7°	120.1°
C7	C8	N1	135.0°	133.5°
C7	C8	C9	120.1°	119.4°
C8	C7	H11	120.7°	120.1°
C10	N1	C8	124.2°	125.0°
C10	N1	C2	125.5°	125.1°
N1	C10	H1	110.8°	109.5°
N1	C10	H2	110.8°	109.5°
C6	C5	C4	121.3°	120.5°
C6	C5	H10	119.3°	119.8°
N1	C8	C9	104.9°	107.1°
C8	N1	C2	110.3°	109.9°
C8	C9	C4	119.9°	119.9°
C8	C9	C3	109.9°	106.1°
N1	C2	C3	112.9°	109.9°
N1	C2	H7	123.5°	125.1°
C5	C4	C9	118.4°	119.8°
C5	C4	H9	120.8°	120.1°
C4	C5	H10	119.4°	119.7°
C4	C9	C3	130.2°	134.0°
C9	C4	H9	120.8°	120.1°
C9	C3	C2	102.0°	107.0°
C9	C3	H8	129.0°	126.5°
C3	C2	H7	123.6°	125.0°
C2	C3	H8	129.0°	126.5°
H1	C10	H2	109.4°	109.5°
H4	C16	H5	109.5°	109.5°
H4	C16	H6	109.4°	109.5°
H5	C16	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C14	O15	C13	179.9°	179.5°
C16	C14	O15	C11	179.8°	180.0°
C16	C14	C13	C17	0.0°	0.3°
C16	C14	C13	C12	179.9°	179.8°
C14	C16	H4	H5	120.0°	120.0°
C14	C16	H4	H6	120.0°	120.0°
C14	C16	H5	H6	120.0°	120.0°
O15	C14	C13	C17	180.0°	179.8°
O15	C14	C13	C12	0.2°	0.3°
C14	O15	C11	C12	0.4°	0.4°
C14	O15	C11	C10	178.9°	179.8°
O15	C14	C16	H4	0.0°	0.1°
O15	C14	C16	H5	120.0°	120.0°
O15	C14	C16	H6	120.0°	120.0°
C13	C14	O15	C11	0.1°	0.5°
C14	C13	C17	O18	57.4°	0.1°
C14	C13	C17	C12	179.8°	179.9°
C14	C13	C17	O19	123.2°	180.0°
C14	C13	C12	C11	0.4°	0.0°
C14	C13	C12	H3	179.6°	180.0°
C13	C14	C16	H4	179.9°	179.5°
C13	C14	C16	H5	59.9°	60.5°
C13	C14	C16	H6	60.1°	59.5°
O15	C11	C12	C13	0.5°	0.2°
O15	C11	C12	C10	178.6°	179.7°
O15	C11	C10	N1	98.0°	90.3°
O15	C11	C10	H1	142.8°	29.7°
O15	C11	C10	H2	21.2°	149.7°
O15	C11	C12	H3	179.5°	179.8°
O18	C17	C13	O19	179.4°	180.0°
O18	C17	C13	C12	122.4°	179.9°
O18	C17	O19	H12	0.0°	0.0°
C17	C13	C12	C11	179.8°	179.9°
C17	C13	C12	H3	0.2°	0.1°
C13	C17	O19	H12	179.4°	180.0°
O19	C17	C13	C12	57.0°	0.1°
C13	C12	C11	H3	180.0°	180.0°
C13	C12	C11	C10	179.1°	180.0°
BR	C6	C7	C5	179.8°	180.0°
BR	C6	C7	C8	180.0°	179.9°
BR	C6	C5	C4	179.8°	180.0°
BR	C6	C5	H10	0.2°	0.0°
BR	C6	C7	H11	0.0°	0.0°
C12	C11	C10	N1	80.4°	90.0°
C12	C11	C10	H1	38.8°	150.0°
C12	C11	C10	H2	160.4°	30.0°
C11	C10	N1	H1	119.2°	120.0°
C11	C10	N1	H2	119.2°	120.0°
C11	C10	N1	C8	106.5°	85.0°
C11	C10	N1	C2	71.8°	95.4°
C11	C10	H1	H2	122.4°	120.0°
C10	C11	C12	H3	1.0°	0.0°
C6	C7	C8	H11	180.0°	179.9°
C6	C7	C8	N1	179.2°	180.0°
C6	C7	C8	C9	0.1°	0.1°
C7	C6	C5	C4	0.3°	0.0°
C7	C6	C5	H10	179.7°	180.0°
C7	C8	N1	C10	1.5°	0.1°
C8	C7	C6	C5	0.1°	0.1°
C7	C8	N1	C9	179.2°	179.9°
C7	C8	N1	C2	180.0°	179.6°
C7	C8	C9	C4	0.1°	0.1°
C7	C8	C9	C3	179.9°	179.7°
C10	N1	C8	C2	178.5°	179.7°
C10	N1	C8	C9	179.2°	180.0°
C10	N1	C2	C3	179.2°	180.0°
N1	C10	H1	H2	122.4°	120.0°
C10	N1	C2	H7	0.7°	0.2°
C6	C5	C4	H10	180.0°	180.0°
C6	C5	C4	C9	0.3°	0.0°
C6	C5	C4	H9	179.7°	180.0°
C5	C6	C7	H11	179.9°	180.0°
N1	C8	C9	C4	179.5°	180.0°
N1	C8	C9	C3	0.5°	0.2°
C8	N1	C2	C3	0.8°	0.3°
C8	N1	C10	H1	134.3°	35.0°
C8	N1	C10	H2	12.7°	155.0°
C8	N1	C2	H7	179.2°	179.9°
N1	C8	C7	H11	0.7°	0.1°
C9	C8	N1	C2	0.8°	0.3°
C8	C9	C4	C5	0.1°	0.0°
C8	C9	C4	C3	179.9°	179.7°
C8	C9	C3	C2	0.0°	0.0°
C8	C9	C3	H8	180.0°	180.0°
C8	C9	C4	H9	179.9°	179.9°
C9	C8	C7	H11	179.9°	180.0°
N1	C2	C3	C9	0.5°	0.2°
N1	C2	C3	H7	180.0°	179.8°
C2	N1	C10	H1	47.4°	144.6°
C2	N1	C10	H2	169.1°	24.6°
N1	C2	C3	H8	179.6°	179.8°
C5	C4	C9	H9	180.0°	179.9°
C5	C4	C9	C3	180.0°	179.7°
C4	C9	C3	C2	179.9°	179.7°
C4	C9	C3	H8	0.1°	0.3°
C9	C4	C5	H10	179.7°	180.0°
C9	C3	C2	H8	180.0°	179.9°
C9	C3	C2	H7	179.5°	180.0°
C3	C9	C4	H9	0.1°	0.4°
H4	C16	H5	H6	120.0°	120.0°
H7	C2	C3	H8	0.5°	0.0°
H9	C4	C5	H10	0.3°	0.1°

Release date:	2021-06-23
Definition date:	2021-04-05
Last modified:	2021-06-18
Release status:	REL
Processing site:	RCSB
Derived from:	7MDB