M8J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C5	sing	1.55Å	1.50Å
C4	C3	sing	1.54Å	1.50Å
C5	C6	sing	1.54Å	1.52Å
O1	C2	doub	1.21Å	1.22Å
C6	C7	sing	1.55Å	1.51Å
C3	C2	sing	1.50Å	1.47Å
C3	C7	sing	1.54Å	1.51Å
C3	N8	sing	1.46Å	1.44Å
C2	N9	sing	1.35Å	1.36Å
N8	C24	sing	1.35Å	1.36Å
N9	C24	sing	1.34Å	1.37Å
N9	C10	sing	1.47Å	1.44Å
C24	O25	doub	1.21Å	1.22Å
C10	C11	sing	1.51Å	1.53Å
O23	C11	doub	1.21Å	1.23Å
C11	N12	sing	1.35Å	1.35Å
N12	C13	sing	1.40Å	1.39Å
C13	C14	doub	1.39Å	1.38Å	Aromatic
C13	C22	sing	1.39Å	1.37Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C22	C21	doub	1.38Å	1.37Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C21	C16	sing	1.38Å	1.38Å	Aromatic
C16	S17	sing	1.76Å	1.78Å
N19	S17	sing	1.66Å	1.65Å
O20	S17	doub	1.42Å	1.45Å
S17	O18	doub	1.42Å	1.44Å
C14	H1	sing	1.08Å	1.08Å
C22	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
N8	H15	sing	0.97Å	1.00Å
N19	H16	sing	0.97Å	1.00Å
N19	H17	sing	0.97Å	1.00Å
N12	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C4	C3	100.5°	104.1°
C4	C5	C6	106.5°	106.7°
C4	C5	H5	110.2°	110.0°
C4	C5	H6	110.2°	110.0°
C5	C4	H9	111.6°	110.5°
C5	C4	H10	111.7°	110.5°
C4	C3	C2	115.0°	111.8°
C4	C3	C7	102.7°	104.4°
C4	C3	N8	111.2°	112.0°
C3	C4	H9	111.7°	110.5°
C3	C4	H10	111.7°	110.5°
C5	C6	C7	105.7°	106.7°
C6	C5	H5	110.2°	110.1°
C6	C5	H6	110.2°	110.0°
C5	C6	H7	110.4°	110.0°
C5	C6	H8	110.4°	110.0°
O1	C2	C3	124.4°	127.5°
O1	C2	N9	127.5°	127.5°
C6	C7	C3	100.3°	104.1°
C7	C6	H7	110.4°	110.0°
C7	C6	H8	110.4°	110.0°
C6	C7	H11	111.7°	110.4°
C6	C7	H12	111.7°	110.5°
C2	C3	C7	112.8°	111.8°
C2	C3	N8	99.8°	105.0°
C3	C2	N9	108.0°	105.0°
C7	C3	N8	115.9°	112.0°
C3	C7	H11	111.7°	110.5°
C3	C7	H12	111.7°	110.6°
C3	N8	C24	113.4°	106.1°
C3	N8	H15	123.3°	127.0°
C2	N9	C24	112.1°	111.6°
C2	N9	C10	121.4°	124.2°
N8	C24	N9	104.7°	112.3°
N8	C24	O25	127.6°	123.9°
C24	N8	H15	123.3°	127.0°
C24	N9	C10	125.0°	124.2°
N9	C24	O25	127.8°	123.8°
N9	C10	C11	117.8°	109.5°
N9	C10	H13	107.4°	109.5°
N9	C10	H14	107.3°	109.5°
C10	C11	O23	132.3°	120.0°
C10	C11	N12	101.7°	120.0°
C11	C10	H13	107.3°	109.5°
C11	C10	H14	107.4°	109.4°
O23	C11	N12	126.0°	120.0°
C11	N12	C13	127.5°	120.0°
C11	N12	H18	116.3°	120.0°
N12	C13	C14	124.7°	120.0°
N12	C13	C22	112.9°	120.1°
C13	N12	H18	116.3°	119.9°
C14	C13	C22	122.4°	119.8°
C13	C14	C15	118.7°	119.9°
C13	C14	H1	120.6°	120.0°
C13	C22	C21	118.7°	119.9°
C13	C22	H2	120.6°	120.0°
C14	C15	C16	119.7°	120.1°
C15	C14	H1	120.7°	120.0°
C14	C15	H3	120.2°	120.0°
C22	C21	C16	120.1°	120.1°
C21	C22	H2	120.6°	120.0°
C22	C21	H4	119.9°	120.0°
C15	C16	C21	120.4°	120.1°
C15	C16	S17	120.0°	119.9°
C16	C15	H3	120.2°	119.9°
C21	C16	S17	119.6°	120.0°
C16	C21	H4	120.0°	120.0°
C16	S17	N19	107.0°	107.2°
C16	S17	O20	106.0°	106.5°
C16	S17	O18	105.4°	106.4°
N19	S17	O20	110.4°	106.4°
N19	S17	O18	110.1°	106.4°
S17	N19	H16	109.5°	120.0°
S17	N19	H17	109.5°	120.0°
O20	S17	O18	117.2°	123.1°
H5	C5	H6	109.5°	110.0°
H7	C6	H8	109.5°	110.1°
H9	C4	H10	109.5°	110.5°
H11	C7	H12	109.5°	110.5°
H13	C10	H14	109.5°	109.5°
H16	N19	H17	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C4	C3	H9	118.5°	118.6°
C5	C4	C3	H10	118.5°	118.7°
C4	C5	C6	H5	119.5°	119.4°
C4	C5	C6	H6	119.6°	119.3°
C4	C5	C6	C7	0.8°	0.1°
C5	C4	C3	C2	169.8°	157.4°
C5	C4	C3	C7	46.8°	36.4°
C5	C4	C3	N8	77.7°	85.1°
C4	C5	H5	H6	121.4°	121.4°
C4	C5	C6	H7	118.6°	119.3°
C4	C5	C6	H8	120.2°	119.3°
C5	C4	H9	H10	124.2°	122.7°
C3	C4	C5	C6	27.9°	22.3°
C4	C3	C2	O1	50.6°	58.5°
C4	C3	C7	C6	47.4°	36.4°
C4	C3	C2	C7	117.3°	116.6°
C4	C3	C2	N8	119.1°	121.7°
C4	C3	C7	N8	121.4°	121.4°
C4	C3	C2	N9	130.6°	121.7°
C4	C3	N8	C24	136.2°	121.6°
C3	C4	C5	H5	91.6°	141.6°
C3	C4	C5	H6	147.5°	97.0°
C3	C4	H9	H10	124.2°	122.7°
C4	C3	C7	H11	165.9°	155.0°
C4	C3	C7	H12	71.1°	82.3°
C4	C3	N8	H15	43.8°	58.4°
C5	C6	C7	H7	119.4°	119.3°
C5	C6	C7	H8	119.4°	119.2°
C5	C6	C7	C3	28.9°	22.4°
C6	C5	H5	H6	121.4°	121.3°
C5	C6	H7	H8	121.7°	121.4°
C6	C5	C4	H9	90.6°	96.4°
C6	C5	C4	H10	146.5°	140.9°
C5	C6	C7	H11	147.4°	141.0°
C5	C6	C7	H12	89.6°	96.4°
O1	C2	C3	N9	178.8°	179.8°
O1	C2	C3	C7	66.7°	58.1°
O1	C2	C3	N8	169.7°	179.8°
O1	C2	N9	C24	175.6°	179.8°
O1	C2	N9	C10	17.4°	0.2°
C6	C7	C3	C2	171.7°	157.5°
C6	C7	C3	H11	118.5°	118.6°
C6	C7	C3	H12	118.5°	118.7°
C6	C7	C3	N8	74.1°	85.0°
C7	C6	C5	H5	120.3°	119.3°
C7	C6	C5	H6	118.8°	119.4°
C7	C6	H7	H8	121.7°	121.4°
C6	C7	H11	H12	124.3°	122.6°
C2	C3	C7	N8	114.2°	117.5°
C2	C3	N8	C24	14.4°	0.0°
C3	C2	N9	C24	5.7°	0.0°
C3	C2	N9	C10	161.4°	180.0°
C2	C3	C4	H9	51.3°	38.8°
C2	C3	C4	H10	71.7°	83.9°
C2	C3	C7	H11	69.8°	84.0°
C2	C3	C7	H12	53.2°	38.7°
C2	C3	N8	H15	165.6°	180.0°
C7	C3	C2	N9	112.1°	121.7°
C7	C3	N8	C24	107.1°	121.5°
C3	C7	C6	H7	90.5°	97.0°
C3	C7	C6	H8	148.4°	141.6°
C7	C3	C4	H9	71.7°	82.3°
C7	C3	C4	H10	165.4°	155.1°
C3	C7	H11	H12	124.3°	122.8°
C7	C3	N8	H15	72.9°	58.5°
N8	C3	C2	N9	11.5°	0.0°
C3	N8	C24	H15	180.0°	180.0°
C3	N8	C24	N9	11.6°	0.0°
C3	N8	C24	O25	167.3°	180.0°
N8	C3	C4	H9	163.8°	156.3°
N8	C3	C4	H10	40.9°	33.6°
N8	C3	C7	H11	44.5°	33.6°
N8	C3	C7	H12	167.5°	156.2°
C2	N9	C24	N8	3.3°	0.0°
C2	N9	C24	C10	166.5°	180.0°
C2	N9	C24	O25	175.7°	180.0°
C2	N9	C10	C11	59.9°	90.0°
C2	N9	C10	H13	61.3°	30.0°
C2	N9	C10	H14	178.9°	150.0°
N8	C24	N9	O25	179.0°	180.0°
N8	C24	N9	C10	169.8°	180.0°
C24	N9	C10	C11	105.4°	90.0°
C24	N9	C10	H13	133.4°	150.0°
C24	N9	C10	H14	15.8°	30.0°
N9	C24	N8	H15	168.3°	180.0°
C10	N9	C24	O25	9.2°	0.0°
N9	C10	C11	H13	121.2°	120.0°
N9	C10	C11	H14	121.2°	120.0°
N9	C10	C11	O23	17.2°	0.0°
N9	C10	C11	N12	165.4°	180.0°
N9	C10	H13	H14	116.2°	120.0°
O25	C24	N8	H15	12.7°	0.0°
C10	C11	O23	N12	176.9°	180.0°
C10	C11	N12	C13	175.9°	174.8°
C11	C10	H13	H14	116.2°	120.0°
C10	C11	N12	H18	4.1°	5.3°
O23	C11	N12	C13	1.8°	5.3°
O23	C11	C10	H13	104.0°	120.0°
O23	C11	C10	H14	138.4°	120.0°
O23	C11	N12	H18	178.2°	174.7°
C11	N12	C13	H18	180.0°	179.9°
C11	N12	C13	C14	15.5°	33.3°
C11	N12	C13	C22	165.0°	146.8°
N12	C11	C10	H13	73.4°	60.0°
N12	C11	C10	H14	44.2°	60.0°
N12	C13	C14	C22	179.5°	179.9°
N12	C13	C14	C15	179.9°	180.0°
N12	C13	C22	C21	179.8°	179.5°
N12	C13	C14	H1	0.1°	0.2°
N12	C13	C22	H2	0.2°	0.3°
C13	C14	C15	H1	180.0°	179.8°
C14	C13	C22	C21	0.3°	0.5°
C13	C14	C15	C16	0.7°	0.2°
C14	C13	C22	H2	179.7°	179.8°
C13	C14	C15	H3	179.4°	179.8°
C14	C13	N12	H18	164.5°	146.8°
C22	C13	C14	C15	0.6°	0.0°
C13	C22	C21	H2	180.0°	179.2°
C13	C22	C21	C16	0.0°	0.8°
C22	C13	C14	H1	179.4°	179.7°
C13	C22	C21	H4	180.0°	179.3°
C22	C13	N12	H18	15.0°	33.2°
C14	C15	C16	H3	180.0°	180.0°
C14	C15	C16	C21	0.4°	0.1°
C14	C15	C16	S17	179.5°	180.0°
C22	C21	C16	C15	0.0°	0.6°
C22	C21	C16	H4	180.0°	179.9°
C22	C21	C16	S17	179.9°	179.5°
C15	C16	C21	S17	179.9°	179.9°
C15	C16	S17	N19	131.4°	90.1°
C15	C16	S17	O20	13.6°	23.5°
C15	C16	S17	O18	111.4°	156.4°
C16	C15	C14	H1	179.3°	180.0°
C15	C16	C21	H4	180.0°	179.5°
C21	C16	S17	N19	48.7°	90.0°
C21	C16	S17	O20	166.5°	156.4°
C21	C16	S17	O18	68.5°	23.5°
C16	C21	C22	H2	180.0°	180.0°
C21	C16	C15	H3	179.6°	180.0°
C16	S17	N19	O20	114.9°	113.6°
C16	S17	N19	O18	114.0°	113.5°
C16	S17	O20	O18	117.3°	123.0°
S17	C16	C15	H3	0.5°	0.1°
S17	C16	C21	H4	0.1°	0.4°
C16	S17	N19	H16	180.0°	149.9°
C16	S17	N19	H17	60.0°	30.0°
N19	S17	O20	O18	127.2°	122.9°
S17	N19	H16	H17	120.0°	180.0°
O20	S17	N19	H16	65.1°	96.5°
O20	S17	N19	H17	54.9°	83.6°
O18	S17	N19	H16	65.9°	36.4°
O18	S17	N19	H17	174.1°	143.5°
H1	C14	C15	H3	0.7°	0.0°
H2	C22	C21	H4	0.0°	0.1°
H5	C5	C6	H7	0.9°	121.4°
H5	C5	C6	H8	120.3°	0.0°
H5	C5	C4	H9	149.9°	23.0°
H5	C5	C4	H10	26.9°	99.7°
H6	C5	C6	H7	121.8°	0.1°
H6	C5	C6	H8	0.6°	121.4°
H6	C5	C4	H9	29.0°	144.3°
H6	C5	C4	H10	94.0°	21.7°
H7	C6	C7	H11	28.0°	21.7°
H7	C6	C7	H12	151.0°	144.2°
H8	C6	C7	H11	93.1°	99.8°
H8	C6	C7	H12	29.9°	22.8°

Release date:	2019-06-12
Definition date:	2019-03-27
Last modified:	2019-06-07
Release status:	REL
Processing site:	RCSB
Derived from:	6ODZ