990

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	doub	1.22Å	1.23Å
C19	C20	doub	1.38Å	1.39Å	Aromatic
C19	C16	sing	1.39Å	1.39Å	Aromatic
C20	C7	sing	1.38Å	1.40Å	Aromatic
C1	N9	sing	1.35Å	1.32Å
C1	C3	sing	1.47Å	1.51Å
C11	C10	sing	1.51Å	1.51Å
N9	C6	sing	1.46Å	1.46Å
F17	C16	sing	1.35Å	1.35Å
C10	C3	doub	1.40Å	1.40Å	Aromatic
C10	N12	sing	1.32Å	1.34Å	Aromatic
C3	C4	sing	1.40Å	1.39Å	Aromatic
C16	C18	doub	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.51Å	1.49Å
C7	C8	doub	1.39Å	1.40Å	Aromatic
N12	C13	doub	1.33Å	1.36Å	Aromatic
C4	C5	sing	1.50Å	1.52Å
C4	N15	doub	1.32Å	1.36Å	Aromatic
C5	C6	sing	1.53Å	1.54Å
C13	N15	sing	1.33Å	1.36Å	Aromatic
C13	N14	sing	1.38Å	1.36Å
C18	C8	sing	1.39Å	1.39Å	Aromatic
C8	C21	sing	1.48Å	1.49Å
C21	N26	doub	1.33Å	1.35Å	Aromatic
C21	C22	sing	1.39Å	1.39Å	Aromatic
N26	C25	sing	1.32Å	1.36Å	Aromatic
C22	C23	doub	1.39Å	1.40Å	Aromatic
C28	O27	sing	1.43Å	1.44Å
C25	O27	sing	1.36Å	1.37Å
C25	C24	doub	1.39Å	1.40Å	Aromatic
C23	C24	sing	1.38Å	1.39Å	Aromatic
C18	H1	sing	1.08Å	1.08Å
C28	H2	sing	1.09Å	1.10Å
C28	H3	sing	1.09Å	1.10Å
C28	H4	sing	1.09Å	1.10Å
C24	H5	sing	1.08Å	1.08Å
C23	H6	sing	1.08Å	1.08Å
C22	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C20	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.09Å	1.10Å
N9	H11	sing	0.97Å	1.00Å
C5	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
N14	H14	sing	0.97Å	1.00Å
N14	H15	sing	0.97Å	1.00Å
C11	H16	sing	1.09Å	1.10Å
C11	H17	sing	1.09Å	1.10Å
C11	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	N9	120.7°	120.5°
O2	C1	C3	119.7°	120.5°
C20	C19	C16	119.2°	120.2°
C19	C20	C7	120.3°	120.1°
C20	C19	H8	120.4°	119.8°
C19	C20	H9	119.9°	120.0°
C19	C16	F17	119.7°	120.0°
C19	C16	C18	121.3°	120.1°
C16	C19	H8	120.4°	119.9°
C20	C7	C6	116.8°	120.0°
C20	C7	C8	119.7°	120.0°
C7	C20	H9	119.9°	120.0°
N9	C1	C3	119.2°	119.0°
C1	N9	C6	122.7°	121.2°
C1	N9	H11	118.7°	119.4°
C1	C3	C10	124.2°	121.9°
C1	C3	C4	116.4°	119.0°
C11	C10	C3	124.2°	120.8°
C11	C10	N12	116.7°	120.9°
C10	C11	H16	109.5°	109.5°
C10	C11	H17	109.5°	109.4°
C10	C11	H18	109.5°	109.5°
N9	C6	C7	110.3°	109.1°
N9	C6	C5	106.1°	111.2°
N9	C6	H10	110.3°	109.1°
C6	N9	H11	118.6°	119.4°
F17	C16	C18	119.0°	119.9°
C3	C10	N12	119.1°	118.3°
C10	C3	C4	119.3°	119.1°
C10	N12	C13	120.8°	120.9°
C3	C4	C5	120.4°	119.2°
C3	C4	N15	119.9°	119.0°
C16	C18	C8	119.5°	119.8°
C16	C18	H1	120.2°	120.1°
C6	C7	C8	123.4°	120.0°
C7	C6	C5	110.9°	109.2°
C7	C6	H10	109.9°	109.1°
C7	C8	C18	120.0°	119.8°
C7	C8	C21	122.5°	120.1°
N12	C13	N15	121.1°	122.2°
N12	C13	N14	120.3°	118.8°
C5	C4	N15	119.7°	121.8°
C4	C5	C6	110.6°	109.9°
C4	C5	H12	109.2°	109.4°
C4	C5	H13	109.2°	109.3°
C4	N15	C13	119.8°	120.4°
C5	C6	H10	109.3°	109.1°
C6	C5	H12	109.2°	109.5°
C6	C5	H13	109.2°	109.4°
N15	C13	N14	118.6°	118.9°
C13	N14	H14	109.5°	120.0°
C13	N14	H15	109.4°	120.0°
C18	C8	C21	117.5°	120.1°
C8	C18	H1	120.3°	120.1°
C8	C21	N26	119.3°	119.7°
C8	C21	C22	121.0°	119.7°
N26	C21	C22	119.8°	120.6°
C21	N26	C25	121.4°	121.6°
C21	C22	C23	119.8°	119.2°
C21	C22	H7	120.1°	120.4°
N26	C25	O27	119.6°	119.6°
N26	C25	C24	120.8°	120.7°
C22	C23	C24	120.0°	118.6°
C22	C23	H6	120.0°	120.7°
C23	C22	H7	120.1°	120.5°
C28	O27	C25	118.8°	117.0°
O27	C28	H2	109.5°	109.5°
O27	C28	H3	109.5°	109.4°
O27	C28	H4	109.5°	109.4°
O27	C25	C24	119.7°	119.6°
C25	C24	C23	118.4°	119.3°
C25	C24	H5	120.8°	120.3°
C23	C24	H5	120.8°	120.4°
C24	C23	H6	120.0°	120.7°
H2	C28	H3	109.5°	109.5°
H2	C28	H4	109.5°	109.5°
H3	C28	H4	109.5°	109.5°
H12	C5	H13	109.5°	109.4°
H14	N14	H15	109.5°	120.0°
H16	C11	H17	109.5°	109.4°
H16	C11	H18	109.4°	109.5°
H17	C11	H18	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	N9	C3	172.5°	180.0°
O2	C1	N9	C6	173.2°	176.8°
O2	C1	C3	C10	18.0°	17.2°
O2	C1	C3	C4	158.6°	162.8°
O2	C1	N9	H11	6.8°	3.3°
C20	C19	C16	H8	180.0°	180.0°
C19	C20	C7	H9	180.0°	180.0°
C20	C19	C16	F17	179.4°	180.0°
C20	C19	C16	C18	0.1°	0.2°
C19	C20	C7	C6	179.7°	180.0°
C19	C20	C7	C8	0.8°	0.2°
C16	C19	C20	C7	0.7°	0.0°
C19	C16	F17	C18	179.5°	179.8°
C19	C16	C18	C8	0.3°	0.2°
C19	C16	C18	H1	179.7°	179.8°
C16	C19	C20	H9	179.3°	180.0°
C20	C7	C6	N9	45.2°	19.7°
C20	C7	C6	C8	179.5°	179.8°
C20	C7	C6	C5	72.1°	102.0°
C20	C7	C8	C18	0.3°	0.2°
C20	C7	C8	C21	179.2°	179.7°
C7	C20	C19	H8	179.3°	180.0°
C20	C7	C6	H10	167.0°	138.8°
C1	N9	C6	H11	180.0°	179.9°
N9	C1	C3	C10	169.5°	162.8°
N9	C1	C3	C4	14.0°	17.2°
C1	N9	C6	C7	168.4°	82.7°
C1	N9	C6	C5	48.1°	37.8°
C1	N9	C6	H10	70.1°	158.2°
C1	C3	C10	C11	4.2°	0.0°
C3	C1	N9	C6	14.3°	3.2°
C1	C3	C10	C4	176.4°	180.0°
C1	C3	C10	N12	177.9°	180.0°
C1	C3	C4	C5	3.0°	0.0°
C1	C3	C4	N15	178.0°	180.0°
C3	C1	N9	H11	165.7°	176.7°
C11	C10	C3	N12	177.9°	179.9°
C11	C10	C3	C4	179.4°	180.0°
C11	C10	N12	C13	179.6°	180.0°
C10	C11	H16	H17	120.0°	119.9°
C10	C11	H16	H18	120.0°	120.0°
C10	C11	H17	H18	120.0°	120.0°
N9	C6	C7	C5	117.3°	121.7°
N9	C6	C7	H10	121.8°	119.1°
N9	C6	C7	C8	134.3°	160.5°
N9	C6	C5	C4	53.5°	50.8°
N9	C6	C5	H10	118.9°	120.4°
N9	C6	C5	H12	66.7°	69.4°
N9	C6	C5	H13	173.6°	170.7°
F17	C16	C18	C8	179.8°	180.0°
F17	C16	C18	H1	0.1°	0.0°
F17	C16	C19	H8	0.6°	0.0°
C3	C10	N12	C13	2.4°	0.0°
C10	C3	C4	C5	179.7°	179.9°
C10	C3	C4	N15	1.3°	0.0°
C3	C10	C11	H16	177.9°	90.0°
C3	C10	C11	H17	62.1°	150.0°
C3	C10	C11	H18	57.9°	30.0°
N12	C10	C3	C4	1.5°	0.0°
C10	N12	C13	N15	3.2°	0.0°
C10	N12	C13	N14	178.3°	179.9°
N12	C10	C11	H16	0.0°	89.9°
N12	C10	C11	H17	120.0°	30.0°
N12	C10	C11	H18	120.0°	150.1°
C3	C4	C5	N15	179.0°	179.9°
C3	C4	C5	C6	31.8°	33.6°
C3	C4	N15	C13	2.1°	0.0°
C3	C4	C5	H12	88.4°	86.6°
C3	C4	C5	H13	151.9°	153.6°
C16	C18	C8	C7	0.2°	0.0°
C16	C18	C8	H1	180.0°	180.0°
C16	C18	C8	C21	179.8°	179.9°
C18	C16	C19	H8	179.9°	179.8°
C7	C6	C5	C4	173.3°	69.7°
C7	C6	C5	H10	121.3°	119.2°
C6	C7	C8	C18	179.8°	180.0°
C6	C7	C8	C21	0.3°	0.1°
C6	C7	C20	H9	0.3°	0.0°
C7	C6	N9	H11	11.7°	97.4°
C7	C6	C5	H12	53.1°	170.2°
C7	C6	C5	H13	66.6°	50.3°
C8	C7	C6	C5	108.4°	77.8°
C7	C8	C18	C21	179.5°	180.0°
C7	C8	C21	N26	40.0°	49.7°
C7	C8	C21	C22	140.9°	130.6°
C7	C8	C18	H1	179.8°	180.0°
C8	C7	C20	H9	179.2°	179.8°
C8	C7	C6	H10	12.5°	41.4°
N12	C13	N15	C4	3.0°	0.0°
N12	C13	N15	N14	178.5°	180.0°
N12	C13	N14	H14	0.0°	180.0°
N12	C13	N14	H15	120.0°	0.0°
C4	C5	C6	H12	120.2°	120.1°
C4	C5	C6	H13	120.2°	120.0°
C5	C4	N15	C13	179.0°	179.9°
C4	C5	C6	H10	65.5°	171.1°
C4	C5	H12	H13	119.5°	119.7°
N15	C4	C5	C6	147.2°	146.5°
C4	N15	C13	N14	178.5°	180.0°
N15	C4	C5	H12	92.6°	93.3°
N15	C4	C5	H13	27.1°	26.5°
C5	C6	N9	H11	131.9°	142.1°
C6	C5	H12	H13	119.5°	119.9°
N15	C13	N14	H14	178.5°	0.0°
N15	C13	N14	H15	58.5°	180.0°
C13	N14	H14	H15	120.0°	180.0°
C18	C8	C21	N26	140.5°	130.3°
C18	C8	C21	C22	38.6°	49.4°
C8	C21	N26	C22	179.1°	179.7°
C8	C21	N26	C25	179.8°	180.0°
C8	C21	C22	C23	179.8°	179.7°
C21	C8	C18	H1	0.2°	0.0°
C8	C21	C22	H7	0.2°	0.0°
N26	C21	C22	C23	1.1°	0.5°
C21	N26	C25	O27	179.7°	180.0°
C21	N26	C25	C24	0.5°	0.0°
N26	C21	C22	H7	178.9°	179.7°
C22	C21	N26	C25	0.7°	0.3°
C21	C22	C23	H7	180.0°	179.8°
C21	C22	C23	C24	1.2°	0.6°
C21	C22	C23	H6	178.8°	179.8°
N26	C25	O27	C28	4.0°	5.0°
N26	C25	O27	C24	179.8°	180.0°
N26	C25	C24	C23	0.6°	0.1°
N26	C25	C24	H5	179.4°	180.0°
C22	C23	C24	C25	0.9°	0.3°
C22	C23	C24	H6	180.0°	179.7°
C22	C23	C24	H5	179.1°	179.8°
C28	O27	C25	C24	176.2°	174.9°
O27	C28	H2	H3	120.0°	120.0°
O27	C28	H2	H4	120.0°	119.9°
O27	C28	H3	H4	120.0°	119.9°
O27	C25	C24	C23	179.6°	180.0°
C25	O27	C28	H2	180.0°	55.4°
C25	O27	C28	H3	60.0°	64.7°
C25	O27	C28	H4	60.0°	175.3°
O27	C25	C24	H5	0.4°	0.1°
C25	C24	C23	H5	180.0°	179.9°
C25	C24	C23	H6	179.1°	180.0°
C24	C23	C22	H7	178.8°	179.7°
H2	C28	H3	H4	120.0°	120.1°
H5	C24	C23	H6	0.9°	0.1°
H6	C23	C22	H7	1.2°	0.0°
H8	C19	C20	H9	0.7°	0.0°
H10	C6	N9	H11	109.9°	21.7°
H10	C6	C5	H12	174.4°	51.0°
H10	C6	C5	H13	54.7°	68.9°
H16	C11	H17	H18	119.9°	120.0°

Release date:	2014-11-19
Definition date:	2014-08-07
Last modified:	2014-11-14
Release status:	REL
Processing site:	RCSB
Derived from:	4U93