87S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C16	sing	1.51Å	1.48Å
O21	C17	doub	1.22Å	1.22Å
C16	N19	sing	1.35Å	1.37Å	Aromatic
C16	C11	doub	1.38Å	1.39Å	Aromatic
N19	C15	sing	1.37Å	1.38Å	Aromatic
C17	C11	sing	1.47Å	1.44Å
C17	N20	sing	1.35Å	1.38Å
C11	C9	sing	1.42Å	1.42Å	Aromatic
C3	C1	doub	1.38Å	1.38Å	Aromatic
C3	C10	sing	1.40Å	1.39Å	Aromatic
C15	C9	doub	1.36Å	1.38Å	Aromatic
C15	C10	sing	1.48Å	1.46Å
C1	C2	sing	1.38Å	1.38Å	Aromatic
C10	C13	doub	1.40Å	1.39Å	Aromatic
C2	C4	doub	1.38Å	1.38Å	Aromatic
C13	C4	sing	1.39Å	1.39Å	Aromatic
C13	O22	sing	1.36Å	1.39Å
O22	C12	sing	1.36Å	1.39Å
C12	C5	doub	1.39Å	1.38Å	Aromatic
C12	C6	sing	1.39Å	1.38Å	Aromatic
C5	C7	sing	1.38Å	1.38Å	Aromatic
C6	C8	doub	1.38Å	1.38Å	Aromatic
C7	C14	doub	1.38Å	1.37Å	Aromatic
C8	C14	sing	1.38Å	1.38Å	Aromatic
C14	CL1	sing	1.74Å	1.72Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.09Å	1.10Å
C18	H11	sing	1.09Å	1.10Å
C18	H12	sing	1.09Å	1.10Å
N19	H13	sing	0.97Å	1.00Å
N20	H14	sing	0.97Å	1.00Å
N20	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C16	N19	119.5°	125.9°
C18	C16	C11	132.9°	125.8°
C16	C18	H10	109.5°	109.5°
C16	C18	H11	109.4°	109.5°
C16	C18	H12	109.5°	109.4°
O21	C17	C11	123.2°	120.0°
O21	C17	N20	123.3°	120.0°
N19	C16	C11	107.5°	108.3°
C16	N19	C15	111.2°	109.2°
C16	N19	H13	124.4°	125.4°
C16	C11	C17	125.6°	126.5°
C16	C11	C9	106.3°	106.9°
N19	C15	C9	105.8°	108.5°
N19	C15	C10	121.6°	125.7°
C15	N19	H13	124.4°	125.4°
C11	C17	N20	113.4°	120.0°
C17	C11	C9	128.1°	126.5°
C17	N20	H14	120.0°	120.0°
C17	N20	H15	120.0°	120.0°
C11	C9	C15	109.1°	107.1°
C11	C9	H9	125.5°	126.5°
C1	C3	C10	120.9°	119.9°
C3	C1	C2	120.3°	120.3°
C3	C1	H6	119.9°	119.9°
C1	C3	H8	119.5°	120.0°
C3	C10	C15	119.1°	120.1°
C3	C10	C13	118.1°	119.7°
C10	C3	H8	119.5°	120.1°
C9	C15	C10	132.5°	125.7°
C15	C9	H9	125.4°	126.5°
C15	C10	C13	122.8°	120.2°
C1	C2	C4	119.7°	120.3°
C2	C1	H6	119.8°	119.8°
C1	C2	H7	120.2°	119.9°
C10	C13	C4	121.3°	119.8°
C10	C13	O22	120.6°	120.2°
C2	C4	C13	119.6°	120.1°
C2	C4	H1	120.2°	119.9°
C4	C2	H7	120.2°	119.9°
C4	C13	O22	117.9°	120.1°
C13	C4	H1	120.2°	120.0°
C13	O22	C12	117.2°	118.0°
O22	C12	C5	122.8°	120.1°
O22	C12	C6	116.3°	120.0°
C5	C12	C6	120.9°	119.9°
C12	C5	C7	120.3°	120.0°
C12	C5	H2	119.9°	120.0°
C12	C6	C8	118.7°	119.9°
C12	C6	H3	120.6°	120.0°
C5	C7	C14	118.7°	120.0°
C7	C5	H2	119.9°	120.0°
C5	C7	H4	120.7°	120.0°
C6	C8	C14	120.0°	120.1°
C8	C6	H3	120.7°	120.0°
C6	C8	H5	120.0°	119.9°
C7	C14	C8	121.5°	120.1°
C7	C14	CL1	117.9°	119.9°
C14	C7	H4	120.7°	120.0°
C8	C14	CL1	120.6°	120.0°
C14	C8	H5	120.0°	120.0°
H10	C18	H11	109.5°	109.5°
H10	C18	H12	109.5°	109.5°
H11	C18	H12	109.5°	109.5°
H14	N20	H15	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C16	N19	C11	179.6°	179.5°
C18	C16	N19	C15	179.5°	180.0°
C18	C16	C11	C17	1.3°	0.2°
C18	C16	C11	C9	179.7°	179.8°
C16	C18	H10	H11	120.0°	120.0°
C16	C18	H10	H12	120.0°	120.0°
C16	C18	H11	H12	120.0°	120.0°
C18	C16	N19	H13	0.6°	0.4°
O21	C17	C11	C16	5.8°	0.1°
O21	C17	C11	N20	179.6°	180.0°
O21	C17	C11	C9	176.1°	180.0°
O21	C17	N20	H14	0.0°	179.9°
O21	C17	N20	H15	180.0°	0.0°
C16	N19	C15	H13	180.0°	179.6°
N19	C16	C11	C17	179.2°	179.7°
N19	C16	C11	C9	0.8°	0.3°
C16	N19	C15	C9	0.6°	0.5°
C16	N19	C15	C10	177.7°	179.8°
N19	C16	C18	H10	89.8°	90.0°
N19	C16	C18	H11	150.2°	150.0°
N19	C16	C18	H12	30.2°	30.0°
C11	C16	N19	C15	0.9°	0.5°
C16	C11	C17	C9	178.1°	180.0°
C16	C11	C17	N20	174.7°	180.0°
C16	C11	C9	C15	0.4°	0.0°
C16	C11	C9	H9	179.6°	180.0°
C11	C16	C18	H10	89.7°	90.5°
C11	C16	C18	H11	30.3°	29.5°
C11	C16	C18	H12	150.3°	149.5°
C11	C16	N19	H13	179.0°	180.0°
N19	C15	C9	C11	0.1°	0.3°
N19	C15	C10	C3	22.3°	40.3°
N19	C15	C9	C10	178.1°	179.7°
N19	C15	C10	C13	155.5°	139.7°
N19	C15	C9	H9	179.9°	179.7°
C17	C11	C9	C15	178.8°	180.0°
C17	C11	C9	H9	1.2°	0.0°
C11	C17	N20	H14	179.6°	0.0°
C11	C17	N20	H15	0.5°	180.0°
N20	C17	C11	C9	3.4°	0.0°
C17	N20	H14	H15	180.0°	179.9°
C11	C9	C15	H9	180.0°	180.0°
C11	C9	C15	C10	178.0°	180.0°
C1	C3	C10	H8	180.0°	179.8°
C1	C3	C10	C15	179.6°	179.7°
C3	C1	C2	H6	180.0°	179.9°
C1	C3	C10	C13	2.5°	0.2°
C3	C1	C2	C4	1.2°	0.1°
C3	C1	C2	H7	178.8°	179.9°
C3	C10	C15	C9	159.8°	140.1°
C3	C10	C15	C13	177.8°	180.0°
C10	C3	C1	C2	0.3°	0.3°
C3	C10	C13	C4	3.2°	0.0°
C3	C10	C13	O22	179.2°	180.0°
C10	C3	C1	H6	179.7°	179.8°
C9	C15	C10	C13	22.4°	40.0°
C9	C15	N19	H13	179.3°	180.0°
C15	C10	C13	C4	179.0°	180.0°
C15	C10	C13	O22	3.0°	0.1°
C15	C10	C3	H8	0.4°	0.1°
C10	C15	C9	H9	2.0°	0.1°
C10	C15	N19	H13	2.3°	0.3°
C1	C2	C4	H7	180.0°	179.9°
C1	C2	C4	C13	0.5°	0.2°
C1	C2	C4	H1	179.5°	179.9°
C2	C1	C3	H8	179.7°	179.9°
C10	C13	C4	C2	1.8°	0.3°
C10	C13	C4	O22	176.1°	179.9°
C10	C13	O22	C12	91.3°	179.5°
C10	C13	C4	H1	178.2°	180.0°
C13	C10	C3	H8	177.5°	180.0°
C2	C4	C13	H1	180.0°	179.7°
C2	C4	C13	O22	177.9°	179.8°
C4	C2	C1	H6	178.8°	180.0°
C4	C13	O22	C12	92.6°	0.6°
C13	C4	C2	H7	179.5°	179.7°
C13	O22	C12	C5	8.5°	90.2°
C13	O22	C12	C6	172.9°	89.9°
O22	C13	C4	H1	2.1°	0.1°
O22	C12	C5	C6	178.5°	180.0°
O22	C12	C5	C7	179.7°	180.0°
O22	C12	C6	C8	179.7°	179.4°
O22	C12	C5	H2	0.3°	0.3°
O22	C12	C6	H3	0.3°	0.3°
C12	C5	C7	H2	180.0°	179.7°
C5	C12	C6	C8	1.1°	0.5°
C12	C5	C7	C14	0.5°	0.3°
C5	C12	C6	H3	178.9°	179.7°
C12	C5	C7	H4	179.5°	179.7°
C6	C12	C5	C7	1.2°	0.0°
C12	C6	C8	H3	180.0°	179.2°
C12	C6	C8	C14	0.3°	0.8°
C6	C12	C5	H2	178.8°	179.7°
C12	C6	C8	H5	179.7°	179.2°
C5	C7	C14	H4	180.0°	180.0°
C5	C7	C14	C8	0.3°	0.0°
C5	C7	C14	CL1	179.8°	180.0°
C6	C8	C14	C7	0.4°	0.5°
C6	C8	C14	H5	180.0°	180.0°
C6	C8	C14	CL1	179.7°	179.4°
C7	C14	C8	CL1	179.8°	179.9°
C14	C7	C5	H2	179.5°	180.0°
C7	C14	C8	H5	179.5°	179.5°
C14	C8	C6	H3	179.7°	180.0°
C8	C14	C7	H4	179.7°	179.9°
CL1	C14	C7	H4	0.2°	0.0°
CL1	C14	C8	H5	0.3°	0.5°
H1	C4	C2	H7	0.5°	0.1°
H2	C5	C7	H4	0.5°	0.0°
H3	C6	C8	H5	0.3°	0.1°
H6	C1	C2	H7	1.2°	0.1°
H6	C1	C3	H8	0.3°	0.0°
H10	C18	H11	H12	120.0°	120.1°

Release date:	2017-06-28
Definition date:	2017-01-11
Last modified:	2017-06-23
Release status:	REL
Processing site:	RCSB
Derived from:	5UES