860

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N12	C11	sing	1.31Å	1.31Å	Aromatic
N12	C13	doub	1.32Å	1.35Å	Aromatic
C11	C10	doub	1.40Å	1.41Å	Aromatic
C13	C8	sing	1.38Å	1.37Å	Aromatic
C10	C17	sing	1.40Å	1.41Å	Aromatic
C10	C9	sing	1.42Å	1.42Å	Aromatic
C17	C16	doub	1.36Å	1.37Å	Aromatic
C8	C9	doub	1.41Å	1.42Å	Aromatic
C8	N6	sing	1.40Å	1.40Å
C9	C14	sing	1.40Å	1.42Å	Aromatic
C16	C15	sing	1.39Å	1.41Å	Aromatic
N6	C3	sing	1.35Å	1.36Å
O18	C3	doub	1.21Å	1.22Å
C3	C2	sing	1.51Å	1.53Å
CL21	C5	sing	1.74Å	1.76Å
C14	C15	doub	1.36Å	1.37Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C1	sing	1.38Å	1.38Å	Aromatic
C5	C7	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.50Å
C1	C20	doub	1.38Å	1.41Å	Aromatic
C7	C19	doub	1.38Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C19	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C20	H10	sing	1.08Å	1.08Å
C4	H11	sing	1.08Å	1.08Å
C7	H12	sing	1.08Å	1.08Å
N6	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	N12	C13	118.6°	122.9°
N12	C11	C10	123.7°	120.2°
N12	C11	H1	118.2°	119.9°
N12	C13	C8	123.3°	121.6°
N12	C13	H2	118.3°	119.3°
C11	C10	C17	121.8°	122.0°
C11	C10	C9	118.4°	118.7°
C10	C11	H1	118.2°	120.0°
C13	C8	C9	119.3°	118.4°
C13	C8	N6	123.0°	120.8°
C8	C13	H2	118.3°	119.2°
C17	C10	C9	119.8°	119.3°
C10	C17	C16	120.0°	119.5°
C10	C17	H6	120.0°	120.2°
C10	C9	C8	116.8°	118.2°
C10	C9	C14	118.7°	119.7°
C17	C16	C15	120.6°	121.1°
C17	C16	H5	119.7°	119.5°
C16	C17	H6	120.0°	120.3°
C9	C8	N6	117.7°	120.8°
C8	C9	C14	124.5°	122.1°
C8	N6	C3	124.3°	120.0°
C8	N6	H13	117.9°	119.9°
C9	C14	C15	120.1°	119.5°
C9	C14	H3	119.9°	120.3°
C16	C15	C14	120.8°	121.0°
C16	C15	H4	119.6°	119.5°
C15	C16	H5	119.7°	119.5°
N6	C3	O18	123.2°	120.0°
N6	C3	C2	116.4°	120.0°
C3	N6	H13	117.8°	120.1°
O18	C3	C2	120.3°	120.0°
C3	C2	C1	113.0°	109.5°
C3	C2	H8	108.6°	109.5°
C3	C2	H9	108.6°	109.5°
CL21	C5	C4	118.3°	120.0°
CL21	C5	C7	120.3°	120.0°
C15	C14	H3	120.0°	120.2°
C14	C15	H4	119.6°	119.5°
C5	C4	C1	119.9°	120.0°
C4	C5	C7	121.4°	120.0°
C5	C4	H11	120.1°	119.9°
C4	C1	C2	120.2°	120.0°
C4	C1	C20	119.3°	120.0°
C1	C4	H11	120.1°	120.1°
C5	C7	C19	119.2°	119.9°
C5	C7	H12	120.4°	120.0°
C2	C1	C20	120.5°	120.0°
C1	C2	H8	108.6°	109.5°
C1	C2	H9	108.6°	109.5°
C1	C20	C19	120.3°	120.0°
C1	C20	H10	119.8°	119.9°
C7	C19	C20	119.9°	120.1°
C7	C19	H7	120.0°	120.0°
C19	C7	H12	120.4°	120.0°
C20	C19	H7	120.0°	120.0°
C19	C20	H10	119.9°	120.1°
H8	C2	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N12	C11	C10	H1	180.0°	180.0°
C11	N12	C13	C8	0.1°	0.2°
N12	C11	C10	C17	180.0°	180.0°
N12	C11	C10	C9	0.1°	0.3°
C11	N12	C13	H2	179.9°	180.0°
C13	N12	C11	C10	0.0°	0.1°
N12	C13	C8	H2	180.0°	179.8°
N12	C13	C8	C9	0.3°	0.2°
N12	C13	C8	N6	179.3°	179.8°
C13	N12	C11	H1	180.0°	180.0°
C11	C10	C17	C9	179.9°	179.7°
C11	C10	C17	C16	179.9°	179.7°
C11	C10	C9	C8	0.3°	0.3°
C11	C10	C9	C14	180.0°	179.7°
C11	C10	C17	H6	0.1°	0.3°
C13	C8	C9	C10	0.4°	0.0°
C13	C8	C9	N6	179.0°	180.0°
C13	C8	C9	C14	179.9°	180.0°
C13	C8	N6	C3	89.2°	34.6°
C13	C8	N6	H13	90.8°	145.4°
C10	C17	C16	H6	180.0°	180.0°
C17	C10	C9	C8	179.8°	179.9°
C17	C10	C9	C14	0.1°	0.0°
C10	C17	C16	C15	0.3°	0.0°
C17	C10	C11	H1	0.0°	0.1°
C10	C17	C16	H5	179.7°	180.0°
C9	C10	C17	C16	0.2°	0.0°
C10	C9	C8	C14	179.7°	180.0°
C10	C9	C8	N6	179.4°	180.0°
C10	C9	C14	C15	0.0°	0.0°
C9	C10	C11	H1	179.9°	179.7°
C10	C9	C14	H3	180.0°	180.0°
C9	C10	C17	H6	179.7°	180.0°
C17	C16	C15	H5	180.0°	180.0°
C17	C16	C15	C14	0.2°	0.1°
C17	C16	C15	H4	179.7°	180.0°
C9	C8	N6	C3	89.7°	145.4°
C8	C9	C14	C15	179.7°	180.0°
C9	C8	C13	H2	179.7°	180.0°
C8	C9	C14	H3	0.3°	0.1°
C9	C8	N6	H13	90.3°	34.6°
N6	C8	C9	C14	0.9°	0.0°
C8	N6	C3	H13	180.0°	180.0°
C8	N6	C3	O18	0.7°	4.4°
C8	N6	C3	C2	179.3°	175.5°
N6	C8	C13	H2	0.7°	0.0°
C9	C14	C15	C16	0.1°	0.0°
C9	C14	C15	H3	180.0°	180.0°
C9	C14	C15	H4	179.9°	180.0°
C16	C15	C14	H4	180.0°	179.9°
C16	C15	C14	H3	179.9°	180.0°
C15	C16	C17	H6	179.7°	179.9°
N6	C3	O18	C2	180.0°	179.9°
N6	C3	C2	C1	157.1°	180.0°
N6	C3	C2	H8	82.4°	60.0°
N6	C3	C2	H9	36.6°	60.0°
O18	C3	C2	C1	22.9°	0.0°
O18	C3	C2	H8	97.6°	120.0°
O18	C3	C2	H9	143.4°	119.9°
O18	C3	N6	H13	179.3°	175.6°
C3	C2	C1	C4	92.3°	90.3°
C3	C2	C1	H8	120.5°	120.0°
C3	C2	C1	H9	120.5°	120.0°
C3	C2	C1	C20	86.6°	90.0°
C3	C2	H8	H9	118.4°	120.0°
C2	C3	N6	H13	0.6°	4.5°
CL21	C5	C4	C7	179.6°	180.0°
CL21	C5	C4	C1	179.8°	180.0°
CL21	C5	C7	C19	179.7°	179.7°
CL21	C5	C4	H11	0.2°	0.0°
CL21	C5	C7	H12	0.3°	0.0°
C14	C15	C16	H5	179.8°	180.0°
C5	C4	C1	H11	180.0°	180.0°
C5	C4	C1	C2	179.4°	179.7°
C5	C4	C1	C20	0.4°	0.0°
C4	C5	C7	C19	0.7°	0.2°
C4	C5	C7	H12	179.3°	180.0°
C1	C4	C5	C7	0.6°	0.0°
C4	C1	C2	C20	178.9°	179.7°
C4	C1	C20	C19	0.5°	0.3°
C4	C1	C2	H8	147.2°	29.7°
C4	C1	C2	H9	28.2°	149.7°
C4	C1	C20	H10	179.5°	179.7°
C5	C7	C19	H12	180.0°	179.7°
C5	C7	C19	C20	0.7°	0.5°
C5	C7	C19	H7	179.3°	180.0°
C7	C5	C4	H11	179.4°	180.0°
C2	C1	C20	C19	179.4°	180.0°
C1	C2	H8	H9	118.4°	120.0°
C2	C1	C20	H10	0.6°	0.0°
C2	C1	C4	H11	0.6°	0.3°
C1	C20	C19	C7	0.6°	0.5°
C1	C20	C19	H10	180.0°	180.0°
C1	C20	C19	H7	179.4°	180.0°
C20	C1	C2	H8	33.9°	150.0°
C20	C1	C2	H9	152.8°	30.0°
C20	C1	C4	H11	179.5°	180.0°
C7	C19	C20	H7	180.0°	179.5°
C7	C19	C20	H10	179.4°	179.5°
C20	C19	C7	H12	179.3°	179.8°
H3	C14	C15	H4	0.1°	0.1°
H4	C15	C16	H5	0.2°	0.0°
H5	C16	C17	H6	0.3°	0.0°
H7	C19	C20	H10	0.6°	0.1°
H7	C19	C7	H12	0.7°	0.2°

Release date:	2021-09-15
Definition date:	2021-09-08
Last modified:	2021-09-10
Release status:	REL
Processing site:	RCSB
Derived from:	7S3S