H88

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C21	doub	1.36Å	1.38Å
C22	C23	sing	1.42Å	1.39Å
C29	N28	doub	1.31Å	1.33Å	Aromatic
C29	C23	sing	1.41Å	1.39Å	Aromatic
C21	C20	sing	1.41Å	1.38Å
N28	C27	sing	1.34Å	1.35Å	Aromatic
C23	C24	doub	1.40Å	1.40Å	Aromatic
C20	O25	doub	1.22Å	1.25Å
C20	N19	sing	1.35Å	1.41Å
C27	C33	doub	1.40Å	1.40Å	Aromatic
C27	C26	sing	1.42Å	1.40Å	Aromatic
C24	N19	sing	1.37Å	1.44Å
C24	C26	sing	1.41Å	1.43Å	Aromatic
C33	C32	sing	1.38Å	1.39Å	Aromatic
N19	C18	sing	1.40Å	1.41Å
C26	C30	doub	1.40Å	1.40Å	Aromatic
C9	C18	doub	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C32	C4	sing	1.48Å	1.50Å
C32	C31	doub	1.40Å	1.38Å	Aromatic
C18	C11	sing	1.39Å	1.39Å	Aromatic
C8	C7	doub	1.38Å	1.39Å	Aromatic
C30	C31	sing	1.36Å	1.38Å	Aromatic
C25	S17	sing	1.81Å	1.66Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C4	C15	sing	1.39Å	1.40Å	Aromatic
C5	C10	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	Aromatic
C10	C13	doub	1.39Å	1.40Å	Aromatic
C14	C13	sing	1.39Å	1.39Å	Aromatic
C13	N16	sing	1.40Å	1.36Å
C11	C6	doub	1.39Å	1.39Å	Aromatic
C7	C6	sing	1.39Å	1.39Å	Aromatic
C7	C12	sing	1.51Å	1.51Å
N16	S17	sing	1.66Å	1.60Å
S17	O18	doub	1.42Å	1.44Å
S17	O19	doub	1.42Å	1.44Å
C6	N5	sing	1.40Å	1.35Å
N5	C3	sing	1.35Å	1.33Å
O4	C3	doub	1.21Å	1.22Å
C3	C2	sing	1.51Å	1.51Å
C2	C1	sing	1.53Å	1.51Å
C1	H13	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H23	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C14	H141	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C25	H252	sing	1.09Å	1.10Å
C25	H25	sing	1.09Å	1.10Å
C25	H251	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C29	H29	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å
C33	H33	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
N16	HN16	sing	0.97Å	1.00Å
N5	HN5	sing	0.97Å	1.00Å
C1	O1	sing	1.43Å	1.84Å
O1	H3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C22	C23	120.9°	119.1°
C22	C21	C20	119.2°	120.2°
C22	C21	H21	120.4°	119.9°
C21	C22	H22	119.5°	120.5°
C22	C23	C29	116.2°	121.4°
C22	C23	C24	122.5°	119.3°
C23	C22	H22	119.6°	120.4°
N28	C29	C23	120.7°	121.2°
C29	N28	C27	121.1°	122.2°
N28	C29	H29	119.6°	119.4°
C29	C23	C24	121.3°	119.3°
C23	C29	H29	119.6°	119.4°
C21	C20	O25	119.3°	119.6°
C21	C20	N19	121.1°	120.9°
C20	C21	H21	120.4°	119.9°
N28	C27	C33	116.5°	120.5°
N28	C27	C26	121.3°	120.4°
C23	C24	N19	116.0°	120.1°
C23	C24	C26	116.5°	118.1°
O25	C20	N19	119.6°	119.5°
C20	N19	C24	120.4°	120.4°
C20	N19	C18	114.0°	119.8°
C33	C27	C26	122.1°	119.1°
C27	C33	C32	121.0°	119.7°
C27	C33	H33	119.5°	120.1°
C27	C26	C24	119.0°	118.7°
C27	C26	C30	115.3°	120.1°
N19	C24	C26	127.6°	121.8°
C24	N19	C18	125.6°	119.8°
C24	C26	C30	125.7°	121.2°
C33	C32	C4	122.9°	119.7°
C33	C32	C31	117.6°	120.6°
C32	C33	H33	119.5°	120.2°
N19	C18	C9	118.2°	120.0°
N19	C18	C11	122.0°	120.0°
C26	C30	C31	122.5°	120.0°
C26	C30	H30	118.7°	120.0°
C18	C9	C8	120.3°	120.1°
C9	C18	C11	119.8°	119.9°
C18	C9	H9	119.9°	120.0°
C9	C8	C7	119.9°	120.1°
C8	C9	H9	119.9°	120.0°
C9	C8	H8	120.0°	119.9°
C4	C32	C31	119.6°	119.7°
C32	C4	C5	121.3°	120.0°
C32	C4	C15	120.1°	120.1°
C32	C31	C30	121.4°	120.6°
C32	C31	H31	119.3°	119.7°
C18	C11	C6	119.7°	119.8°
C18	C11	H11	120.1°	120.1°
C8	C7	C6	120.0°	120.1°
C8	C7	C12	119.5°	119.9°
C7	C8	H8	120.1°	120.0°
C31	C30	H30	118.7°	120.0°
C30	C31	H31	119.3°	119.6°
C25	S17	N16	109.5°	104.5°
C25	S17	O18	109.4°	110.6°
C25	S17	O19	110.1°	110.5°
S17	C25	H252	109.5°	109.5°
S17	C25	H25	109.4°	109.5°
S17	C25	H251	109.5°	109.5°
C5	C4	C15	118.6°	119.9°
C4	C5	C10	120.5°	120.0°
C4	C5	H5	119.8°	120.0°
C4	C15	C14	120.9°	120.0°
C4	C15	H15	119.6°	120.0°
C5	C10	C13	120.4°	120.1°
C5	C10	H10	119.8°	120.0°
C10	C5	H5	119.7°	120.1°
C15	C14	C13	120.5°	120.0°
C15	C14	H141	119.7°	120.0°
C14	C15	H15	119.5°	120.0°
C10	C13	C14	119.1°	120.1°
C10	C13	N16	123.7°	119.9°
C13	C10	H10	119.8°	120.0°
C14	C13	N16	117.2°	120.0°
C13	C14	H141	119.7°	120.0°
C13	N16	S17	123.1°	120.0°
C13	N16	HN16	105.9°	120.0°
C11	C6	C7	120.2°	119.9°
C11	C6	N5	119.7°	120.0°
C6	C11	H11	120.2°	120.1°
C6	C7	C12	120.5°	119.9°
C7	C6	N5	120.1°	120.1°
C7	C12	H12	109.5°	109.5°
C7	C12	H121	109.5°	109.5°
C7	C12	H122	109.5°	109.4°
N16	S17	O18	108.9°	104.3°
N16	S17	O19	109.6°	104.3°
S17	N16	HN16	106.0°	120.0°
O18	S17	O19	109.4°	121.0°
C6	N5	C3	120.5°	120.0°
C6	N5	HN5	119.8°	120.0°
N5	C3	O4	123.4°	120.0°
N5	C3	C2	116.2°	120.0°
C3	N5	HN5	119.7°	120.0°
O4	C3	C2	120.3°	120.0°
C3	C2	C1	109.8°	109.5°
C3	C2	H23	109.4°	109.6°
C3	C2	H2	109.4°	109.4°
C2	C1	H13	110.9°	109.4°
C2	C1	H1	110.9°	109.5°
C1	C2	H23	109.4°	109.5°
C1	C2	H2	109.4°	109.4°
C2	C1	O1	103.8°	109.5°
H13	C1	H1	109.4°	109.5°
H13	C1	O1	110.9°	109.4°
H1	C1	O1	110.9°	109.5°
H23	C2	H2	109.5°	109.5°
H12	C12	H121	109.4°	109.5°
H12	C12	H122	109.5°	109.5°
H121	C12	H122	109.4°	109.5°
H252	C25	H25	109.5°	109.5°
H252	C25	H251	109.5°	109.5°
H25	C25	H251	109.5°	109.4°
C1	O1	H3	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	C29	180.0°	180.0°
C22	C21	C20	H21	180.0°	179.9°
C21	C22	C23	C24	0.0°	0.0°
C22	C21	C20	O25	180.0°	180.0°
C22	C21	C20	N19	0.4°	0.4°
C22	C23	C29	N28	180.0°	180.0°
C22	C23	C29	C24	180.0°	179.9°
C23	C22	C21	C20	0.0°	0.1°
C22	C23	C24	N19	0.3°	0.3°
C22	C23	C24	C26	180.0°	180.0°
C23	C22	C21	H21	180.0°	180.0°
C22	C23	C29	H29	0.0°	0.1°
N28	C29	C23	H29	180.0°	179.9°
N28	C29	C23	C24	0.0°	0.1°
C29	N28	C27	C33	180.0°	179.9°
C29	N28	C27	C26	0.0°	0.1°
C23	C29	N28	C27	0.0°	0.1°
C29	C23	C24	N19	179.6°	179.8°
C29	C23	C24	C26	0.0°	0.1°
C29	C23	C22	H22	0.0°	0.0°
C21	C20	O25	N19	179.6°	179.6°
C21	C20	N19	C24	0.8°	0.6°
C21	C20	N19	C18	179.3°	179.7°
C20	C21	C22	H22	180.0°	179.9°
N28	C27	C33	C26	180.0°	180.0°
N28	C27	C26	C24	0.0°	0.1°
N28	C27	C33	C32	180.0°	180.0°
N28	C27	C26	C30	179.9°	180.0°
C27	N28	C29	H29	180.0°	180.0°
N28	C27	C33	H33	0.0°	0.0°
C23	C24	N19	C20	0.7°	0.6°
C23	C24	C26	C27	0.0°	0.1°
C23	C24	N19	C26	179.6°	179.7°
C23	C24	N19	C18	179.1°	179.7°
C23	C24	C26	C30	180.0°	180.0°
C24	C23	C22	H22	180.0°	180.0°
C24	C23	C29	H29	180.0°	180.0°
O25	C20	N19	C24	179.6°	179.8°
O25	C20	N19	C18	1.1°	0.1°
O25	C20	C21	H21	0.0°	0.1°
C20	N19	C24	C18	178.4°	179.7°
C20	N19	C24	C26	179.7°	179.7°
C20	N19	C18	C9	95.3°	90.2°
C20	N19	C18	C11	85.5°	89.4°
N19	C20	C21	H21	179.6°	179.8°
C33	C27	C26	C24	180.0°	180.0°
C27	C33	C32	H33	180.0°	180.0°
C33	C27	C26	C30	0.1°	0.0°
C27	C33	C32	C4	180.0°	180.0°
C27	C33	C32	C31	0.0°	0.0°
C27	C26	C24	N19	179.6°	179.8°
C27	C26	C24	C30	180.0°	179.9°
C26	C27	C33	C32	0.0°	0.0°
C27	C26	C30	C31	0.0°	0.1°
C27	C26	C30	H30	180.0°	180.0°
C26	C27	C33	H33	180.0°	180.0°
N19	C24	C26	C30	0.4°	0.3°
C24	N19	C18	C9	83.2°	90.1°
C24	N19	C18	C11	96.1°	90.3°
C26	C24	N19	C18	1.4°	0.0°
C24	C26	C30	C31	180.0°	180.0°
C24	C26	C30	H30	0.0°	0.1°
C33	C32	C4	C31	180.0°	180.0°
C33	C32	C31	C30	0.1°	0.0°
C33	C32	C4	C5	26.2°	180.0°
C33	C32	C4	C15	154.7°	0.3°
C33	C32	C31	H31	179.9°	180.0°
N19	C18	C9	C11	179.3°	179.7°
N19	C18	C9	C8	179.1°	180.0°
N19	C18	C11	C6	179.3°	179.7°
N19	C18	C9	H9	0.9°	0.4°
N19	C18	C11	H11	0.7°	0.3°
C26	C30	C31	C32	0.0°	0.1°
C26	C30	C31	H30	180.0°	179.9°
C26	C30	C31	H31	180.0°	179.9°
C18	C9	C8	H9	180.0°	179.6°
C18	C9	C8	C7	0.4°	0.3°
C9	C18	C11	C6	0.1°	0.0°
C9	C18	C11	H11	179.9°	180.0°
C18	C9	C8	H8	179.6°	180.0°
C8	C9	C18	C11	0.2°	0.3°
C9	C8	C7	H8	180.0°	179.7°
C9	C8	C7	C6	0.3°	0.0°
C9	C8	C7	C12	179.8°	180.0°
C4	C32	C31	C30	180.0°	180.0°
C32	C4	C5	C15	179.1°	179.7°
C32	C4	C5	C10	179.5°	179.7°
C32	C4	C15	C14	179.5°	179.7°
C32	C4	C15	H15	0.5°	0.2°
C4	C32	C31	H31	0.0°	0.0°
C4	C32	C33	H33	0.0°	0.0°
C32	C4	C5	H5	0.5°	0.3°
C32	C31	C30	H31	180.0°	180.0°
C31	C32	C4	C5	153.8°	0.0°
C31	C32	C4	C15	25.3°	179.7°
C32	C31	C30	H30	180.0°	180.0°
C31	C32	C33	H33	180.0°	180.0°
C18	C11	C6	H11	180.0°	180.0°
C18	C11	C6	C7	0.1°	0.3°
C18	C11	C6	N5	179.9°	180.0°
C11	C18	C9	H9	179.8°	180.0°
C8	C7	C6	C11	0.1°	0.3°
C8	C7	C6	C12	179.9°	179.9°
C8	C7	C6	N5	179.9°	180.0°
C7	C8	C9	H9	179.6°	180.0°
C8	C7	C12	H12	90.0°	90.0°
C8	C7	C12	H121	150.0°	30.1°
C8	C7	C12	H122	30.1°	150.0°
C25	S17	N16	C13	67.5°	63.8°
C25	S17	N16	O18	119.6°	116.1°
C25	S17	N16	O19	120.9°	116.1°
C25	S17	O18	O19	120.7°	131.4°
S17	C25	H252	H25	120.0°	120.0°
S17	C25	H252	H251	120.0°	120.0°
S17	C25	H25	H251	120.0°	120.0°
C25	S17	N16	HN16	170.6°	116.2°
C4	C5	C10	H5	180.0°	180.0°
C5	C4	C15	C14	0.4°	0.0°
C4	C5	C10	C13	0.1°	0.1°
C4	C5	C10	H10	179.9°	179.9°
C5	C4	C15	H15	179.6°	180.0°
C15	C4	C5	C10	0.4°	0.0°
C4	C15	C14	H15	180.0°	180.0°
C4	C15	C14	C13	0.2°	0.0°
C4	C15	C14	H141	179.8°	179.9°
C15	C4	C5	H5	179.6°	180.0°
C5	C10	C13	H10	180.0°	179.8°
C5	C10	C13	C14	0.1°	0.1°
C5	C10	C13	N16	179.9°	179.9°
C15	C14	C13	C10	0.0°	0.1°
C15	C14	C13	H141	180.0°	179.9°
C15	C14	C13	N16	179.9°	179.9°
C10	C13	C14	N16	179.9°	180.0°
C10	C13	N16	S17	0.2°	75.0°
C10	C13	C14	H141	180.0°	180.0°
C13	C10	C5	H5	179.9°	179.9°
C10	C13	N16	HN16	121.7°	105.1°
C14	C13	N16	S17	179.8°	105.0°
C14	C13	C10	H10	179.9°	179.9°
C13	C14	C15	H15	179.8°	180.0°
C14	C13	N16	HN16	58.4°	74.9°
C13	N16	S17	HN16	121.8°	179.9°
C13	N16	S17	O18	172.9°	52.4°
C13	N16	S17	O19	53.3°	179.8°
N16	C13	C10	H10	0.1°	0.1°
N16	C13	C14	H141	0.1°	0.0°
C11	C6	C7	N5	180.0°	179.7°
C11	C6	C7	C12	180.0°	179.7°
C11	C6	N5	C3	101.9°	33.9°
C11	C6	N5	HN5	78.1°	146.0°
C7	C6	N5	C3	78.1°	146.3°
C7	C6	C11	H11	179.9°	179.7°
C6	C7	C12	H12	89.9°	90.0°
C6	C7	C12	H121	30.0°	150.0°
C6	C7	C12	H122	150.0°	30.0°
C6	C7	C8	H8	179.7°	179.7°
C7	C6	N5	HN5	101.9°	33.7°
C12	C7	C6	N5	0.0°	0.1°
C7	C12	H12	H121	120.0°	120.0°
C7	C12	H12	H122	120.0°	120.0°
C7	C12	H121	H122	120.0°	120.0°
C12	C7	C8	H8	0.2°	0.4°
N16	S17	O18	O19	119.7°	116.8°
N16	S17	C25	H252	180.0°	55.0°
N16	S17	C25	H25	60.0°	175.0°
N16	S17	C25	H251	60.0°	65.0°
O18	S17	C25	H252	60.8°	166.6°
O18	S17	C25	H25	59.3°	73.3°
O18	S17	C25	H251	179.2°	46.6°
O18	S17	N16	HN16	51.0°	127.7°
O19	S17	C25	H252	59.5°	56.7°
O19	S17	C25	H25	179.5°	63.4°
O19	S17	C25	H251	60.5°	176.7°
O19	S17	N16	HN16	68.5°	0.1°
C6	N5	C3	HN5	180.0°	179.9°
C6	N5	C3	O4	2.6°	4.7°
C6	N5	C3	C2	177.3°	175.2°
N5	C6	C11	H11	0.1°	0.0°
N5	C3	O4	C2	179.9°	179.9°
N5	C3	C2	C1	157.4°	180.0°
N5	C3	C2	H23	37.4°	59.9°
N5	C3	C2	H2	82.5°	60.1°
O4	C3	C2	C1	22.5°	0.1°
O4	C3	C2	H23	142.5°	120.0°
O4	C3	C2	H2	97.5°	120.0°
O4	C3	N5	HN5	177.4°	175.2°
C3	C2	C1	H23	120.0°	120.1°
C3	C2	C1	H2	120.0°	119.9°
C3	C2	C1	H13	146.8°	60.1°
C3	C2	C1	H1	25.0°	59.9°
C3	C2	H23	H2	119.9°	120.0°
C2	C3	N5	HN5	2.7°	4.9°
C3	C2	C1	O1	94.1°	180.0°
C2	C1	H13	H1	122.6°	120.0°
C2	C1	H13	O1	114.8°	120.0°
C2	C1	H1	O1	114.8°	120.0°
C1	C2	H23	H2	119.9°	120.0°
C2	C1	O1	H3	180.0°	180.0°
H13	C1	H1	O1	122.6°	120.0°
H13	C1	C2	H23	93.2°	60.0°
H13	C1	C2	H2	26.8°	NaN°
H13	C1	O1	H3	60.9°	60.0°
H1	C1	C2	H23	145.1°	180.0°
H1	C1	C2	H2	95.0°	60.0°
H1	C1	O1	H3	60.9°	60.0°
H23	C2	C1	O1	25.9°	59.9°
H2	C2	C1	O1	145.9°	60.0°
H9	C9	C8	H8	0.4°	0.4°
H10	C10	C5	H5	0.1°	0.1°
H12	C12	H121	H122	120.0°	120.0°
H141	C14	C15	H15	0.2°	0.1°
H21	C21	C22	H22	0.0°	0.1°
H252	C25	H25	H251	120.0°	120.0°
H30	C30	C31	H31	0.0°	0.0°

Release date:	2020-05-27
Definition date:	2018-11-23
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	6I99