MX9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C8	doub	1.21Å	1.22Å
C9	C8	sing	1.51Å	1.52Å
C9	O3	sing	1.43Å	1.42Å
C9	C10	sing	1.51Å	1.51Å
C8	N	sing	1.34Å	1.35Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	C7	sing	1.39Å	1.39Å	Aromatic
N	C7	sing	1.39Å	1.38Å
C11	C12	sing	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.41Å	1.41Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C6	C13	sing	1.40Å	1.40Å	Aromatic
C6	C5	sing	1.47Å	1.49Å
O1	C5	doub	1.21Å	1.20Å
C5	O	sing	1.35Å	1.34Å
O	C4	sing	1.45Å	1.46Å
C4	C3	sing	1.51Å	1.50Å
C3	C14	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C1	C16	sing	1.38Å	1.39Å	Aromatic
C1	C	sing	1.51Å	1.51Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
N	H5	sing	0.97Å	1.00Å
C9	H6	sing	1.09Å	1.10Å
O3	H7	sing	0.97Å	0.95Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C8	C9	124.6°	126.5°
O2	C8	N	126.0°	126.5°
C8	C9	O3	107.8°	110.5°
C8	C9	C10	100.7°	104.0°
C9	C8	N	109.4°	107.0°
C8	C9	H6	113.1°	110.5°
O3	C9	C10	106.2°	110.6°
O3	C9	H6	114.8°	110.5°
C9	O3	H7	109.5°	114.0°
C9	C10	C11	131.4°	132.9°
C9	C10	C7	108.7°	106.3°
C10	C9	H6	113.1°	110.7°
C8	N	C7	111.3°	112.4°
C8	N	H5	124.3°	123.8°
C11	C10	C7	119.9°	120.9°
C10	C11	C12	119.9°	120.3°
C10	C11	H8	120.0°	119.8°
C10	C7	N	109.7°	110.4°
C10	C7	C6	120.6°	118.8°
N	C7	C6	129.7°	130.8°
C7	N	H5	124.4°	123.8°
C11	C12	C13	120.4°	120.0°
C12	C11	H8	120.0°	119.8°
C11	C12	H9	119.8°	120.0°
C7	C6	C13	118.5°	119.8°
C7	C6	C5	123.6°	120.1°
C12	C13	C6	120.7°	120.2°
C12	C13	H3	119.6°	119.9°
C13	C12	H9	119.8°	120.0°
C13	C6	C5	117.9°	120.1°
C6	C13	H3	119.7°	119.9°
C6	C5	O1	124.5°	120.0°
C6	C5	O	111.6°	120.0°
O1	C5	O	123.8°	120.0°
C5	O	C4	116.3°	117.0°
O	C4	C3	107.0°	109.4°
O	C4	H1	110.1°	109.5°
O	C4	H2	110.1°	109.5°
C4	C3	C14	120.3°	120.0°
C4	C3	C2	120.9°	120.0°
C3	C4	H1	110.1°	109.4°
C3	C4	H2	110.1°	109.5°
C14	C3	C2	118.7°	120.0°
C3	C14	C15	120.6°	120.0°
C3	C14	H11	119.7°	120.0°
C3	C2	C1	121.6°	120.0°
C3	C2	H10	119.2°	120.0°
C14	C15	C16	119.9°	120.0°
C14	C15	H4	120.0°	120.0°
C15	C14	H11	119.7°	120.0°
C2	C1	C16	118.4°	120.0°
C2	C1	C	120.8°	120.0°
C1	C2	H10	119.2°	120.0°
C15	C16	C1	120.9°	120.0°
C16	C15	H4	120.1°	120.0°
C15	C16	H12	119.6°	120.0°
C16	C1	C	120.8°	120.0°
C1	C16	H12	119.6°	120.0°
C1	C	H13	109.5°	109.4°
C1	C	H14	109.5°	109.4°
C1	C	H15	109.5°	109.5°
H1	C4	H2	109.5°	109.5°
H13	C	H14	109.5°	109.5°
H13	C	H15	109.5°	109.5°
H14	C	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C8	C9	N	179.2°	180.0°
O2	C8	C9	O3	74.4°	61.4°
O2	C8	C9	C10	174.6°	180.0°
O2	C8	N	C7	176.2°	180.0°
O2	C8	N	H5	3.8°	0.0°
O2	C8	C9	H6	53.6°	61.2°
C8	C9	O3	C10	107.3°	114.6°
C8	C9	O3	H6	126.9°	122.6°
C8	C9	C10	H6	120.9°	118.6°
C8	C9	C10	C11	176.2°	179.9°
C8	C9	C10	C7	4.8°	0.0°
C9	C8	N	C7	2.9°	0.0°
C9	C8	N	H5	177.0°	180.0°
C8	C9	O3	H7	180.0°	61.4°
O3	C9	C10	H6	126.8°	122.7°
O3	C9	C8	N	106.4°	118.7°
O3	C9	C10	C11	71.5°	61.3°
O3	C9	C10	C7	107.5°	118.6°
C10	C9	C8	N	4.6°	0.0°
C9	C10	C11	C7	178.9°	179.8°
C9	C10	C7	N	3.5°	0.1°
C9	C10	C11	C12	177.6°	179.8°
C9	C10	C7	C6	178.4°	180.0°
C10	C9	O3	H7	72.7°	176.0°
C9	C10	C11	H8	2.4°	0.2°
C8	N	C7	C10	0.3°	0.1°
C8	N	C7	H5	180.0°	180.0°
C8	N	C7	C6	178.3°	180.0°
N	C8	C9	H6	125.6°	118.8°
C11	C10	C7	N	177.4°	179.9°
C10	C11	C12	H8	180.0°	179.9°
C11	C10	C7	C6	0.8°	0.1°
C10	C11	C12	C13	0.8°	0.3°
C11	C10	C9	H6	55.3°	61.5°
C10	C11	C12	H9	179.2°	180.0°
C10	C7	N	C6	177.9°	179.9°
C7	C10	C11	C12	1.3°	0.1°
C10	C7	C6	C13	0.4°	0.1°
C10	C7	C6	C5	179.0°	179.7°
C10	C7	N	H5	179.7°	179.9°
C7	C10	C9	H6	125.7°	118.7°
C7	C10	C11	H8	178.6°	180.0°
N	C7	C6	C13	178.1°	180.0°
N	C7	C6	C5	1.3°	0.2°
C11	C12	C13	H9	180.0°	179.6°
C11	C12	C13	C6	0.4°	0.4°
C11	C12	C13	H3	179.6°	179.6°
C7	C6	C13	C12	0.9°	0.2°
C7	C6	C13	C5	179.4°	179.7°
C7	C6	C5	O1	11.9°	0.3°
C7	C6	C5	O	170.1°	179.8°
C7	C6	C13	H3	179.1°	179.8°
C6	C7	N	H5	1.7°	0.0°
C12	C13	C6	H3	180.0°	180.0°
C12	C13	C6	C5	178.5°	180.0°
C13	C12	C11	H8	179.2°	179.7°
C13	C6	C5	O1	168.7°	180.0°
C13	C6	C5	O	9.3°	0.0°
C6	C13	C12	H9	179.6°	180.0°
C6	C5	O1	O	177.7°	180.0°
C6	C5	O	C4	157.6°	180.0°
C5	C6	C13	H3	1.5°	0.1°
O1	C5	O	C4	20.4°	0.0°
C5	O	C4	C3	135.3°	180.0°
C5	O	C4	H1	105.0°	60.0°
C5	O	C4	H2	15.7°	60.0°
O	C4	C3	H1	119.6°	120.0°
O	C4	C3	H2	119.6°	120.0°
O	C4	C3	C14	25.3°	90.0°
O	C4	C3	C2	151.1°	90.5°
O	C4	H1	H2	121.1°	120.1°
C4	C3	C14	C2	176.4°	179.4°
C4	C3	C14	C15	175.9°	180.0°
C4	C3	C2	C1	174.7°	179.7°
C3	C4	H1	H2	121.1°	120.0°
C4	C3	C2	H10	5.3°	0.0°
C4	C3	C14	H11	4.1°	0.0°
C3	C14	C15	H11	180.0°	180.0°
C14	C3	C2	C1	1.7°	0.8°
C3	C14	C15	C16	0.4°	0.0°
C14	C3	C4	H1	144.9°	30.0°
C14	C3	C4	H2	94.4°	149.9°
C3	C14	C15	H4	179.6°	179.7°
C14	C3	C2	H10	178.3°	179.4°
C2	C3	C14	C15	0.6°	0.6°
C3	C2	C1	H10	180.0°	179.8°
C3	C2	C1	C16	1.8°	0.5°
C3	C2	C1	C	174.9°	180.0°
C2	C3	C4	H1	31.5°	149.4°
C2	C3	C4	H2	89.3°	29.5°
C2	C3	C14	H11	179.4°	179.5°
C14	C15	C16	H4	180.0°	179.7°
C14	C15	C16	C1	0.3°	0.3°
C14	C15	C16	H12	179.8°	179.7°
C2	C1	C16	C15	0.8°	0.1°
C2	C1	C16	C	176.8°	179.5°
C2	C1	C16	H12	179.2°	180.0°
C2	C1	C	H13	91.6°	90.0°
C2	C1	C	H14	148.3°	150.0°
C2	C1	C	H15	28.4°	30.0°
C15	C16	C1	H12	180.0°	180.0°
C15	C16	C1	C	175.9°	179.4°
C16	C15	C14	H11	179.6°	180.0°
C1	C16	C15	H4	179.7°	180.0°
C16	C1	C2	H10	178.2°	179.7°
C16	C1	C	H13	91.7°	90.6°
C16	C1	C	H14	28.3°	29.5°
C16	C1	C	H15	148.3°	149.4°
C	C1	C2	H10	5.1°	0.2°
C	C1	C16	H12	4.1°	0.6°
C1	C	H13	H14	120.0°	120.0°
C1	C	H13	H15	120.0°	120.0°
C1	C	H14	H15	120.0°	120.0°
H3	C13	C12	H9	0.4°	0.0°
H4	C15	C14	H11	0.4°	0.3°
H4	C15	C16	H12	0.3°	0.1°
H6	C9	O3	H7	53.1°	61.2°
H8	C11	C12	H9	0.8°	0.1°
H13	C	H14	H15	120.0°	120.1°

Release date:	2023-11-08
Definition date:	2023-08-16
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GDR