MXL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.23Å
C1	C2	sing	1.51Å	1.58Å
C1	N1	sing	1.34Å	2.71Å
C2	C3	sing	1.52Å	1.61Å
C2	O5	sing	1.43Å	1.44Å
C2	N2	sing	1.46Å	1.47Å
C3	N1	sing	1.49Å	1.46Å
C3	O2	sing	1.44Å	1.45Å
C3	H31	sing	1.09Å	1.10Å
N1	C4	sing	1.42Å	1.42Å
C4	C5	doub	1.35Å	1.37Å
C4	C7	sing	1.47Å	1.48Å
C5	C6	sing	1.50Å	1.50Å
C5	C8	sing	1.51Å	1.47Å
C6	O2	sing	1.42Å	1.45Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C7	O3	doub	1.21Å	1.25Å
C7	O4	sing	1.35Å	1.25Å
O4	HO41	sing	0.97Å	0.95Å
C8	S1	sing	1.81Å	63.89Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
O5	C9	sing	1.43Å	1.42Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
N2	C10	sing	1.35Å	1.39Å
N2	HN21	sing	0.97Å	1.00Å
C10	O6	doub	1.21Å	1.26Å
C10	C11	sing	1.51Å	1.53Å
C11	C12	sing	1.51Å	1.51Å
C11	C13	sing	1.51Å	1.52Å
C11	H111	sing	1.09Å	1.10Å
C12	O7	sing	1.34Å	1.25Å
C12	O8	doub	1.21Å	1.25Å
O7	HO71	sing	0.97Å	0.95Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	C18	sing	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C14	H141	sing	1.08Å	1.08Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
C15	H151	sing	1.08Å	1.08Å
C16	C17	sing	1.39Å	1.39Å	Aromatic
C16	O9	sing	1.36Å	1.38Å
C17	C18	doub	1.38Å	1.40Å	Aromatic
C17	H171	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
O9	HO91	sing	0.97Å	0.95Å
S1	C19	sing	1.76Å	0.00Å
C19	N3	doub	1.32Å	0.00Å	Aromatic
C19	N6	sing	1.35Å	0.00Å	Aromatic
N3	N4	sing	1.28Å	0.00Å	Aromatic
N4	N5	doub	1.29Å	0.00Å	Aromatic
N5	N6	sing	1.41Å	0.00Å	Aromatic
N6	C20	sing	1.46Å	0.00Å
C20	H201	sing	1.09Å	0.00Å
C20	H202	sing	1.09Å	0.00Å
C20	H203	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	125.3°	135.8°
O1	C1	N1	88.1°	135.8°
C2	C1	N1	68.4°	88.4°
C1	C2	C3	106.6°	89.4°
C1	C2	O5	116.0°	113.2°
C1	C2	N2	110.2°	113.2°
C1	N1	C3	68.1°	97.7°
C1	N1	C4	156.4°	138.2°
C3	C2	O5	99.3°	113.2°
C3	C2	N2	110.6°	113.2°
C2	C3	N1	114.7°	82.7°
C2	C3	O2	104.7°	117.1°
C2	C3	H31	110.9°	115.7°
O5	C2	N2	113.2°	112.6°
C2	O5	C9	119.9°	114.0°
C2	N2	C10	125.6°	120.0°
C2	N2	HN21	117.2°	120.0°
N1	C3	O2	113.7°	104.7°
N1	C3	H31	101.2°	116.8°
C3	N1	C4	118.4°	123.8°
O2	C3	H31	111.8°	115.2°
C3	O2	C6	114.3°	112.8°
N1	C4	C5	122.8°	113.4°
N1	C4	C7	116.8°	123.3°
C5	C4	C7	120.4°	123.3°
C4	C5	C6	118.1°	123.1°
C4	C5	C8	124.5°	118.5°
C4	C7	O3	120.6°	120.0°
C4	C7	O4	119.7°	120.0°
C6	C5	C8	117.3°	118.4°
C5	C6	O2	113.4°	114.4°
C5	C6	H61	108.2°	108.5°
C5	C6	H62	107.3°	108.5°
C5	C8	S1	103.6°	109.5°
C5	C8	H81	111.5°	109.5°
C5	C8	H82	112.7°	109.4°
O2	C6	H61	108.2°	108.6°
O2	C6	H62	107.3°	108.5°
H61	C6	H62	112.6°	108.3°
O3	C7	O4	119.7°	120.0°
C7	O4	HO41	109.5°	117.0°
S1	C8	H81	111.5°	109.5°
S1	C8	H82	112.7°	109.5°
C8	S1	C19	90.0°	100.0°
H81	C8	H82	105.1°	109.5°
O5	C9	H91	109.5°	109.5°
O5	C9	H92	109.5°	109.4°
O5	C9	H93	109.4°	109.5°
H91	C9	H92	109.5°	109.4°
H91	C9	H93	109.5°	109.5°
H92	C9	H93	109.5°	109.5°
C10	N2	HN21	117.2°	119.9°
N2	C10	O6	123.2°	120.0°
N2	C10	C11	117.6°	120.1°
O6	C10	C11	119.3°	120.0°
C10	C11	C12	109.7°	109.4°
C10	C11	C13	111.8°	109.5°
C10	C11	H111	108.8°	109.4°
C12	C11	C13	112.3°	109.5°
C12	C11	H111	108.2°	109.5°
C11	C12	O7	119.5°	120.0°
C11	C12	O8	120.7°	120.0°
C13	C11	H111	106.0°	109.5°
C11	C13	C14	122.0°	119.9°
C11	C13	C18	120.0°	120.0°
O7	C12	O8	119.8°	120.0°
C12	O7	HO71	109.5°	117.0°
C14	C13	C18	118.0°	120.1°
C13	C14	C15	121.1°	120.0°
C13	C14	H141	119.4°	120.0°
C13	C18	C17	121.5°	120.0°
C13	C18	H181	119.3°	120.0°
C15	C14	H141	119.5°	120.0°
C14	C15	C16	119.8°	119.9°
C14	C15	H151	120.1°	120.0°
C16	C15	H151	120.1°	120.0°
C15	C16	C17	120.1°	119.9°
C15	C16	O9	120.0°	120.0°
C17	C16	O9	119.9°	120.1°
C16	C17	C18	119.6°	120.0°
C16	C17	H171	120.2°	120.0°
C16	O9	HO91	109.5°	114.0°
C18	C17	H171	120.3°	120.0°
C17	C18	H181	119.3°	120.0°
S1	C19	N3	90.0°	126.5°
S1	C19	N6	90.0°	126.4°
N3	C19	N6	90.0°	107.1°
C19	N3	N4	90.0°	110.5°
C19	N6	N5	90.0°	105.2°
C19	N6	C20	90.0°	127.4°
N3	N4	N5	90.0°	110.4°
N4	N5	N6	90.0°	106.8°
N5	N6	C20	90.0°	127.4°
N6	C20	H201	90.0°	109.5°
N6	C20	H202	90.0°	109.5°
N6	C20	H203	90.0°	109.5°
H201	C20	H202	90.0°	109.5°
H201	C20	H203	90.0°	109.5°
H202	C20	H203	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	71.0°	179.8°
O1	C1	C2	C3	80.2°	169.7°
O1	C1	C2	O5	170.4°	54.6°
O1	C1	C2	N2	40.0°	75.1°
O1	C1	N1	C3	139.8°	169.5°
O1	C1	N1	C4	28.8°	18.1°
C1	C2	C3	O5	120.9°	115.1°
C1	C2	C3	N2	119.9°	115.1°
C1	C2	O5	N2	129.0°	130.0°
C2	C1	N1	C3	10.4°	10.7°
C1	C2	C3	O2	142.9°	112.2°
C1	C2	C3	H31	96.3°	106.9°
C2	C1	N1	C4	100.7°	161.7°
C1	C2	O5	C9	39.2°	84.5°
C1	C2	N2	C10	54.2°	40.5°
C1	C2	N2	HN21	125.8°	139.5°
N1	C1	C2	O5	118.6°	125.6°
N1	C1	C2	N2	111.0°	104.7°
C1	N1	C3	C4	154.8°	173.9°
C1	N1	C3	O2	130.9°	126.9°
C1	N1	C3	H31	109.0°	104.4°
C1	N1	C4	C5	100.1°	152.3°
C1	N1	C4	C7	80.0°	27.7°
C3	C2	O5	N2	117.3°	130.1°
C2	C3	N1	O2	120.5°	116.2°
C2	C3	N1	H31	119.4°	115.1°
C2	C3	O2	H31	120.1°	141.1°
C2	C3	N1	C4	144.4°	163.1°
C2	C3	O2	C6	174.4°	147.8°
C3	C2	O5	C9	153.0°	175.6°
C3	C2	N2	C10	171.9°	59.4°
C3	C2	N2	HN21	8.1°	120.7°
O5	C2	C3	N1	138.4°	124.5°
O5	C2	C3	O2	96.2°	132.6°
O5	C2	C3	H31	24.5°	8.2°
C2	O5	C9	H91	21.4°	60.0°
C2	O5	C9	H92	141.5°	60.0°
C2	O5	C9	H93	98.5°	180.0°
O5	C2	N2	C10	77.7°	170.5°
O5	C2	N2	HN21	102.3°	9.4°
N2	C2	C3	N1	102.4°	105.7°
N2	C2	C3	O2	23.0°	2.9°
N2	C2	C3	H31	143.8°	138.0°
N2	C2	O5	C9	89.7°	45.6°
C2	N2	C10	HN21	180.0°	180.0°
C2	N2	C10	O6	3.7°	0.0°
C2	N2	C10	C11	177.5°	180.0°
N1	C3	O2	H31	113.9°	129.7°
C3	N1	C4	C5	0.1°	18.6°
C3	N1	C4	C7	179.8°	161.4°
N1	C3	O2	C6	48.4°	58.6°
O2	C3	N1	C4	23.9°	47.0°
C3	O2	C6	C5	48.3°	47.0°
C3	O2	C6	H61	168.3°	168.3°
C3	O2	C6	H62	69.9°	74.2°
H31	C3	N1	C4	96.2°	81.7°
H31	C3	O2	C6	65.5°	71.1°
N1	C4	C5	C7	179.9°	180.0°
N1	C4	C5	C6	0.2°	1.2°
N1	C4	C5	C8	179.9°	178.9°
N1	C4	C7	O3	71.5°	176.4°
N1	C4	C7	O4	108.2°	3.6°
C4	C5	C6	C8	179.9°	180.0°
C4	C5	C6	O2	24.1°	15.6°
C4	C5	C6	H61	144.1°	137.0°
C4	C5	C6	H62	94.2°	105.6°
C5	C4	C7	O3	108.6°	3.7°
C5	C4	C7	O4	71.7°	176.4°
C4	C5	C8	S1	61.6°	87.2°
C4	C5	C8	H81	58.4°	152.7°
C4	C5	C8	H82	176.3°	32.7°
C7	C4	C5	C6	179.7°	178.9°
C7	C4	C5	C8	0.2°	1.1°
C4	C7	O3	O4	179.7°	180.0°
C4	C7	O4	HO41	179.7°	180.0°
C5	C6	O2	H61	120.0°	121.3°
C5	C6	O2	H62	118.3°	121.2°
C5	C6	H61	H62	118.4°	117.6°
C6	C5	C8	S1	118.5°	92.7°
C6	C5	C8	H81	121.5°	27.3°
C6	C5	C8	H82	3.6°	147.3°
C8	C5	C6	O2	156.0°	164.4°
C8	C5	C6	H61	36.0°	43.1°
C8	C5	C6	H62	85.8°	74.4°
C5	C8	S1	H81	120.0°	120.0°
C5	C8	S1	H82	122.1°	119.9°
C5	C8	H81	H82	122.3°	119.9°
C5	C8	S1	C19	90.0°	180.0°
O2	C6	H61	H62	118.4°	117.6°
O3	C7	O4	HO41	0.0°	0.0°
S1	C8	H81	H82	122.4°	120.0°
C8	S1	C19	N3	90.0°	0.0°
C8	S1	C19	N6	90.0°	179.8°
H81	C8	S1	C19	90.0°	60.0°
H82	C8	S1	C19	90.0°	60.0°
O5	C9	H91	H92	120.0°	120.0°
O5	C9	H91	H93	120.0°	120.0°
O5	C9	H92	H93	120.0°	120.0°
H91	C9	H92	H93	120.0°	120.0°
N2	C10	O6	C11	178.8°	180.0°
N2	C10	C11	C12	163.9°	60.0°
N2	C10	C11	C13	38.7°	180.0°
N2	C10	C11	H111	77.9°	60.0°
HN21	N2	C10	O6	176.4°	180.0°
HN21	N2	C10	C11	2.5°	0.0°
O6	C10	C11	C12	17.2°	120.0°
O6	C10	C11	C13	142.4°	0.0°
O6	C10	C11	H111	101.0°	120.0°
C10	C11	C12	C13	124.9°	120.0°
C10	C11	C12	H111	118.5°	119.9°
C10	C11	C13	H111	118.3°	120.0°
C10	C11	C12	O7	88.0°	180.0°
C10	C11	C12	O8	90.6°	0.1°
C10	C11	C13	C14	67.5°	120.0°
C10	C11	C13	C18	112.6°	59.7°
C12	C11	C13	H111	117.9°	120.0°
C11	C12	O7	O8	178.6°	179.9°
C11	C12	O7	HO71	178.6°	180.0°
C12	C11	C13	C14	56.2°	120.0°
C12	C11	C13	C18	123.7°	60.2°
C13	C11	C12	O7	147.1°	60.0°
C13	C11	C12	O8	34.3°	119.9°
C11	C13	C14	C18	179.9°	179.7°
C11	C13	C14	C15	179.9°	180.0°
C11	C13	C14	H141	0.1°	0.1°
C11	C13	C18	C17	180.0°	179.7°
C11	C13	C18	H181	0.0°	0.1°
H111	C11	C12	O7	30.6°	60.1°
H111	C11	C12	O8	150.9°	120.0°
H111	C11	C13	C14	174.2°	0.0°
H111	C11	C13	C18	5.8°	179.7°
O8	C12	O7	HO71	0.0°	0.1°
C13	C14	C15	H141	180.0°	179.9°
C13	C14	C15	C16	0.1°	0.0°
C13	C14	C15	H151	179.8°	180.0°
C14	C13	C18	C17	0.1°	0.6°
C14	C13	C18	H181	179.9°	179.6°
C18	C13	C14	C15	0.0°	0.3°
C18	C13	C14	H141	180.0°	179.8°
C13	C18	C17	C16	0.0°	0.5°
C13	C18	C17	H181	180.0°	179.8°
C13	C18	C17	H171	180.0°	179.7°
C14	C15	C16	H151	180.0°	180.0°
C14	C15	C16	C17	0.2°	0.0°
C14	C15	C16	O9	179.5°	180.0°
H141	C14	C15	C16	179.8°	179.9°
H141	C14	C15	H151	0.2°	0.1°
C15	C16	C17	O9	179.7°	180.0°
C15	C16	C17	C18	0.1°	0.3°
C15	C16	C17	H171	179.9°	180.0°
C15	C16	O9	HO91	36.6°	90.0°
H151	C15	C16	C17	179.8°	180.0°
H151	C15	C16	O9	0.5°	0.0°
C16	C17	C18	H171	180.0°	179.7°
C16	C17	C18	H181	180.0°	179.7°
C17	C16	O9	HO91	143.1°	90.0°
O9	C16	C17	C18	179.6°	179.7°
O9	C16	C17	H171	0.4°	0.0°
H171	C17	C18	H181	0.0°	0.1°
S1	C19	N3	N6	90.0°	179.8°
S1	C19	N3	N4	90.0°	180.0°
S1	C19	N6	N5	90.0°	179.9°
S1	C19	N6	C20	90.0°	0.0°
C19	N3	N4	N5	90.0°	0.0°
N3	C19	N6	N5	90.0°	0.3°
N3	C19	N6	C20	90.0°	179.8°
N6	C19	N3	N4	90.0°	0.2°
C19	N6	N5	N4	90.0°	0.4°
C19	N6	N5	C20	90.0°	179.9°
C19	N6	C20	H201	90.0°	90.0°
C19	N6	C20	H202	90.0°	150.0°
C19	N6	C20	H203	90.0°	30.0°
N3	N4	N5	N6	90.0°	0.3°
N4	N5	N6	C20	90.0°	179.7°
N5	N6	C20	H201	90.0°	89.8°
N5	N6	C20	H202	90.0°	30.1°
N5	N6	C20	H203	90.0°	150.1°
N6	C20	H201	H202	90.0°	120.0°
N6	C20	H201	H203	90.0°	120.0°
N6	C20	H202	H203	90.0°	120.0°
H201	C20	H202	H203	90.0°	120.0°

Definition date:	2001-10-30
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1K6R