MB4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O14	S13	doub	1.42Å	1.43Å
O15	S13	doub	1.42Å	1.43Å
C22	C21	doub	1.38Å	1.39Å	Aromatic
C22	C16	sing	1.38Å	1.40Å	Aromatic
S13	C16	sing	1.76Å	1.61Å
S13	N12	sing	1.66Å	1.61Å
C21	C19	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.40Å	Aromatic
N12	C10	sing	1.35Å	1.34Å
O11	C10	doub	1.22Å	1.21Å
C19	C18	doub	1.38Å	1.39Å	Aromatic
C10	N9	sing	1.35Å	1.35Å
C17	C18	sing	1.38Å	1.40Å	Aromatic
C17	C20	sing	1.51Å	1.51Å
N9	C8	sing	1.40Å	1.37Å
C7	C8	doub	1.39Å	1.41Å	Aromatic
C7	C6	sing	1.39Å	1.41Å	Aromatic
C8	C23	sing	1.39Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.41Å	Aromatic
C23	N24	doub	1.32Å	1.34Å	Aromatic
C5	N24	sing	1.32Å	1.35Å	Aromatic
C5	S1	sing	1.76Å	1.63Å
O3	S1	doub	1.42Å	1.46Å
O2	S1	doub	1.42Å	1.43Å
S1	N4	sing	1.66Å	1.57Å
C19	H1	sing	1.08Å	1.08Å
C18	H2	sing	1.08Å	1.08Å
C21	H3	sing	1.08Å	1.08Å
C22	H4	sing	1.08Å	1.08Å
N12	H5	sing	0.97Å	1.00Å
N9	H6	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C23	H9	sing	1.08Å	1.08Å
N4	H10	sing	0.97Å	1.00Å
N4	H11	sing	0.97Å	1.00Å
C20	H12	sing	1.09Å	1.10Å
C20	H13	sing	1.09Å	1.10Å
C20	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O14	S13	O15	110.1°	123.2°
O14	S13	C16	109.1°	106.4°
O14	S13	N12	110.5°	106.4°
O15	S13	C16	107.0°	106.4°
O15	S13	N12	106.6°	106.4°
C21	C22	C16	121.2°	120.0°
C22	C21	C19	119.5°	120.0°
C22	C21	H3	120.3°	120.0°
C21	C22	H4	119.4°	120.0°
C22	C16	S13	117.5°	120.0°
C22	C16	C17	118.8°	120.0°
C16	C22	H4	119.4°	120.0°
C16	S13	N12	113.3°	107.2°
S13	C16	C17	123.7°	120.0°
S13	N12	C10	124.5°	120.0°
S13	N12	H5	117.7°	119.9°
C21	C19	C18	119.9°	120.0°
C21	C19	H1	120.0°	120.0°
C19	C21	H3	120.2°	120.0°
C16	C17	C18	119.7°	120.0°
C16	C17	C20	123.1°	120.1°
N12	C10	O11	121.8°	120.0°
N12	C10	N9	115.0°	120.0°
C10	N12	H5	117.7°	120.1°
O11	C10	N9	123.2°	120.0°
C19	C18	C17	120.8°	120.0°
C18	C19	H1	120.0°	120.0°
C19	C18	H2	119.6°	120.0°
C10	N9	C8	128.4°	120.0°
C10	N9	H6	115.8°	120.0°
C18	C17	C20	117.2°	120.0°
C17	C18	H2	119.6°	120.0°
C17	C20	H12	109.5°	109.5°
C17	C20	H13	109.5°	109.5°
C17	C20	H14	109.5°	109.5°
N9	C8	C7	128.7°	120.4°
N9	C8	C23	114.1°	120.5°
C8	N9	H6	115.8°	120.0°
C8	C7	C6	119.1°	118.3°
C7	C8	C23	117.2°	119.1°
C8	C7	H7	120.5°	120.9°
C7	C6	C5	120.5°	119.2°
C6	C7	H7	120.4°	120.8°
C7	C6	H8	119.7°	120.4°
C8	C23	N24	122.7°	120.6°
C8	C23	H9	118.6°	119.7°
C6	C5	N24	117.9°	120.9°
C6	C5	S1	125.0°	119.6°
C5	C6	H8	119.7°	120.3°
C23	N24	C5	122.6°	121.8°
N24	C23	H9	118.7°	119.7°
N24	C5	S1	117.1°	119.5°
C5	S1	O3	109.2°	106.4°
C5	S1	O2	109.6°	106.4°
C5	S1	N4	110.5°	107.2°
O3	S1	O2	107.9°	123.1°
O3	S1	N4	110.0°	106.4°
O2	S1	N4	109.5°	106.4°
S1	N4	H10	109.5°	120.0°
S1	N4	H11	109.5°	120.0°
H10	N4	H11	109.5°	120.1°
H12	C20	H13	109.5°	109.4°
H12	C20	H14	109.5°	109.5°
H13	C20	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O14	S13	O15	C16	118.5°	123.0°
O14	S13	O15	N12	120.0°	122.9°
O14	S13	C16	C22	19.6°	3.8°
O14	S13	C16	N12	123.6°	113.5°
O14	S13	C16	C17	162.2°	175.3°
O14	S13	N12	C10	45.9°	47.8°
O14	S13	N12	H5	134.2°	132.1°
O15	S13	C16	C22	99.5°	129.2°
O15	S13	C16	N12	117.2°	113.6°
O15	S13	C16	C17	78.7°	51.7°
O15	S13	N12	C10	165.6°	179.3°
O15	S13	N12	H5	14.4°	0.8°
C21	C22	C16	H4	180.0°	179.4°
C21	C22	C16	S13	179.2°	180.0°
C22	C21	C19	H3	180.0°	180.0°
C21	C22	C16	C17	0.9°	0.9°
C22	C21	C19	C18	0.0°	0.1°
C22	C21	C19	H1	180.0°	179.7°
C22	C16	S13	C17	178.2°	179.1°
C22	C16	S13	N12	143.2°	117.3°
C16	C22	C21	C19	0.6°	0.6°
C22	C16	C17	C18	0.6°	0.6°
C22	C16	C17	C20	179.7°	179.4°
C16	C22	C21	H3	179.5°	179.4°
C16	S13	N12	C10	77.0°	65.7°
S13	C16	C17	C18	178.9°	179.7°
S13	C16	C17	C20	1.5°	0.3°
S13	C16	C22	H4	0.8°	0.6°
C16	S13	N12	H5	103.0°	114.4°
N12	S13	C16	C17	38.5°	61.8°
S13	N12	C10	H5	180.0°	179.9°
S13	N12	C10	O11	4.0°	5.1°
S13	N12	C10	N9	174.2°	175.0°
C21	C19	C18	H1	180.0°	179.6°
C21	C19	C18	C17	0.2°	0.4°
C21	C19	C18	H2	179.8°	179.7°
C19	C21	C22	H4	179.4°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C16	C17	C18	C20	179.7°	180.0°
C16	C17	C18	H2	179.9°	180.0°
C17	C16	C22	H4	179.1°	179.7°
C16	C17	C20	H12	90.2°	94.3°
C16	C17	C20	H13	149.8°	25.6°
C16	C17	C20	H14	29.8°	145.7°
N12	C10	O11	N9	178.0°	179.9°
N12	C10	N9	C8	170.4°	175.0°
N12	C10	N9	H6	9.6°	5.0°
O11	C10	N9	C8	7.8°	5.1°
O11	C10	N12	H5	176.0°	175.0°
O11	C10	N9	H6	172.2°	174.9°
C19	C18	C17	H2	180.0°	180.0°
C19	C18	C17	C20	179.8°	179.9°
C18	C19	C21	H3	180.0°	180.0°
C10	N9	C8	H6	180.0°	180.0°
C10	N9	C8	C7	4.5°	34.4°
C10	N9	C8	C23	176.0°	145.9°
N9	C10	N12	H5	5.8°	4.9°
C17	C18	C19	H1	179.8°	180.0°
C18	C17	C20	H12	90.1°	85.8°
C18	C17	C20	H13	29.9°	154.3°
C18	C17	C20	H14	149.9°	34.3°
C20	C17	C18	H2	0.2°	0.0°
C17	C20	H12	H13	120.0°	119.9°
C17	C20	H12	H14	120.0°	120.1°
C17	C20	H13	H14	120.0°	120.1°
N9	C8	C7	C23	179.5°	179.7°
N9	C8	C7	C6	180.0°	180.0°
N9	C8	C23	N24	179.6°	180.0°
N9	C8	C7	H7	0.0°	0.0°
N9	C8	C23	H9	0.4°	0.0°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C5	0.2°	0.0°
C7	C8	C23	N24	0.1°	0.3°
C7	C8	N9	H6	175.5°	145.6°
C8	C7	C6	H8	179.8°	179.9°
C7	C8	C23	H9	179.9°	179.7°
C6	C7	C8	C23	0.5°	0.3°
C7	C6	C5	H8	180.0°	179.9°
C7	C6	C5	N24	0.6°	0.3°
C7	C6	C5	S1	179.3°	180.0°
C8	C23	N24	H9	180.0°	179.9°
C8	C23	N24	C5	0.8°	0.1°
C23	C8	N9	H6	4.0°	34.1°
C23	C8	C7	H7	179.5°	179.7°
C6	C5	N24	C23	1.1°	0.3°
C6	C5	N24	S1	179.9°	179.7°
C6	C5	S1	O3	119.5°	23.6°
C6	C5	S1	O2	1.5°	156.5°
C6	C5	S1	N4	119.3°	90.0°
C5	C6	C7	H7	179.8°	180.0°
C23	N24	C5	S1	178.8°	180.0°
N24	C5	S1	O3	60.3°	156.7°
N24	C5	S1	O2	178.4°	23.8°
N24	C5	S1	N4	60.9°	89.7°
N24	C5	C6	H8	179.4°	179.8°
C5	N24	C23	H9	179.2°	180.0°
C5	S1	O3	O2	119.1°	123.0°
C5	S1	O3	N4	121.5°	114.1°
C5	S1	O2	N4	121.4°	114.1°
S1	C5	C6	H8	0.7°	0.1°
C5	S1	N4	H10	180.0°	0.0°
C5	S1	N4	H11	60.0°	180.0°
O3	S1	O2	N4	119.8°	122.9°
O3	S1	N4	H10	59.3°	113.5°
O3	S1	N4	H11	60.7°	66.4°
O2	S1	N4	H10	59.2°	113.6°
O2	S1	N4	H11	179.2°	66.5°
S1	N4	H10	H11	120.0°	179.9°
H1	C19	C18	H2	0.2°	0.0°
H1	C19	C21	H3	0.0°	0.3°
H3	C21	C22	H4	0.5°	0.0°
H7	C7	C6	H8	0.2°	0.1°
H12	C20	H13	H14	120.0°	120.0°

Release date:	2014-06-25
Definition date:	2013-05-23
Last modified:	2014-06-20
Release status:	REL
Processing site:	RCSB
Derived from:	4KUY