NUR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C11	doub	1.31Å	1.33Å	Aromatic
N1	C10	sing	1.32Å	1.34Å	Aromatic
C11	C12	sing	1.41Å	1.42Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.40Å	1.42Å	Aromatic
C12	C17	sing	1.42Å	1.42Å	Aromatic
C13	C14	sing	1.36Å	1.36Å	Aromatic
C9	C17	sing	1.41Å	1.41Å	Aromatic
C9	N	sing	1.40Å	1.42Å
C17	C16	doub	1.40Å	1.42Å	Aromatic
C14	C15	doub	1.39Å	1.39Å	Aromatic
N	C1	sing	1.35Å	1.35Å
N	C	sing	1.47Å	1.46Å
O	C1	doub	1.21Å	1.23Å
CL	C7	sing	1.74Å	1.74Å
C1	C2	sing	1.51Å	1.52Å
C16	C15	sing	1.36Å	1.36Å	Aromatic
C8	C7	doub	1.38Å	1.38Å	Aromatic
C8	C3	sing	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.51Å	1.51Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C11	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	N1	C10	117.6°	122.9°
N1	C11	C12	124.1°	120.2°
N1	C11	H15	117.9°	119.9°
N1	C10	C9	124.1°	121.6°
N1	C10	H5	118.0°	119.2°
C11	C12	C13	123.3°	122.0°
C11	C12	C17	117.5°	118.7°
C12	C11	H15	117.9°	119.9°
C10	C9	C17	119.0°	118.4°
C10	C9	N	122.5°	120.8°
C9	C10	H5	118.0°	119.2°
C13	C12	C17	119.1°	119.3°
C12	C13	C14	120.3°	119.5°
C12	C13	H6	119.8°	120.3°
C12	C17	C9	117.7°	118.2°
C12	C17	C16	118.3°	119.6°
C13	C14	C15	120.7°	121.1°
C14	C13	H6	119.8°	120.3°
C13	C14	H14	119.6°	119.4°
C17	C9	N	118.5°	120.8°
C9	C17	C16	124.0°	122.1°
C9	N	C1	122.5°	120.0°
C9	N	C	117.3°	120.0°
C17	C16	C15	120.9°	119.5°
C17	C16	H13	119.6°	120.3°
C14	C15	C16	120.6°	121.0°
C14	C15	H7	119.7°	119.5°
C15	C14	H14	119.7°	119.4°
C1	N	C	120.2°	120.0°
N	C1	O	121.2°	120.0°
N	C1	C2	118.8°	120.0°
N	C	H10	109.5°	109.5°
N	C	H11	109.5°	109.5°
N	C	H12	109.4°	109.4°
O	C1	C2	120.0°	120.0°
CL	C7	C8	118.8°	120.0°
CL	C7	C6	119.2°	120.0°
C1	C2	C3	110.5°	109.5°
C1	C2	H8	109.2°	109.4°
C1	C2	H9	109.2°	109.4°
C16	C15	H7	119.7°	119.5°
C15	C16	H13	119.6°	120.2°
C7	C8	C3	119.6°	120.0°
C8	C7	C6	121.9°	120.0°
C7	C8	H4	120.2°	120.0°
C8	C3	C2	120.2°	120.0°
C8	C3	C4	118.9°	120.0°
C3	C8	H4	120.2°	120.0°
C7	C6	C5	118.5°	120.0°
C7	C6	H3	120.7°	120.0°
C2	C3	C4	120.9°	120.0°
C3	C2	H8	109.2°	109.5°
C3	C2	H9	109.2°	109.5°
C3	C4	C5	120.8°	120.0°
C3	C4	H1	119.6°	120.0°
C6	C5	C4	120.3°	120.0°
C6	C5	H2	119.8°	120.0°
C5	C6	H3	120.7°	120.0°
C5	C4	H1	119.6°	120.0°
C4	C5	H2	119.9°	120.0°
H8	C2	H9	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.4°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C11	C12	H15	180.0°	179.9°
C11	N1	C10	C9	0.4°	0.0°
N1	C11	C12	C13	179.0°	180.0°
N1	C11	C12	C17	0.0°	0.0°
C11	N1	C10	H5	179.6°	179.9°
C10	N1	C11	C12	0.1°	0.0°
N1	C10	C9	H5	180.0°	179.9°
N1	C10	C9	C17	0.7°	0.0°
N1	C10	C9	N	179.3°	180.0°
C10	N1	C11	H15	179.9°	179.9°
C11	C12	C13	C17	179.0°	180.0°
C11	C12	C13	C14	178.5°	180.0°
C11	C12	C17	C9	0.2°	0.0°
C11	C12	C17	C16	179.4°	180.0°
C11	C12	C13	H6	1.5°	0.0°
C10	C9	C17	C12	0.6°	0.0°
C10	C9	C17	N	180.0°	180.0°
C10	C9	C17	C16	179.7°	180.0°
C10	C9	N	C1	78.6°	90.0°
C10	C9	N	C	99.4°	90.0°
C12	C13	C14	H6	180.0°	180.0°
C13	C12	C17	C9	178.8°	180.0°
C13	C12	C17	C16	0.4°	0.0°
C12	C13	C14	C15	0.8°	0.0°
C12	C13	C14	H14	179.2°	180.0°
C13	C12	C11	H15	1.0°	0.0°
C17	C12	C13	C14	0.5°	0.0°
C12	C17	C9	C16	179.1°	180.0°
C12	C17	C9	N	179.4°	180.0°
C12	C17	C16	C15	1.0°	0.0°
C17	C12	C13	H6	179.5°	180.0°
C12	C17	C16	H13	179.0°	180.0°
C17	C12	C11	H15	180.0°	180.0°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.2°	0.0°
C13	C14	C15	H7	179.8°	180.0°
C17	C9	N	C1	101.4°	90.0°
C17	C9	N	C	80.6°	90.0°
C9	C17	C16	C15	178.1°	179.9°
C17	C9	C10	H5	179.3°	179.9°
C9	C17	C16	H13	1.9°	0.0°
N	C9	C17	C16	0.3°	0.1°
C9	N	C1	C	178.0°	180.0°
C9	N	C1	O	1.2°	0.0°
C9	N	C1	C2	179.8°	180.0°
N	C9	C10	H5	0.7°	0.0°
C9	N	C	H10	180.0°	90.1°
C9	N	C	H11	60.0°	30.0°
C9	N	C	H12	60.0°	150.0°
C17	C16	C15	C14	0.7°	0.0°
C17	C16	C15	H13	180.0°	179.9°
C17	C16	C15	H7	179.3°	180.0°
C14	C15	C16	H7	180.0°	179.9°
C15	C14	C13	H6	179.2°	180.0°
C14	C15	C16	H13	179.3°	180.0°
N	C1	O	C2	178.5°	179.9°
N	C1	C2	C3	163.2°	180.0°
N	C1	C2	H8	76.7°	60.0°
N	C1	C2	H9	43.0°	60.1°
C1	N	C	H10	1.9°	89.9°
C1	N	C	H11	121.9°	150.0°
C1	N	C	H12	118.1°	30.0°
C	N	C1	O	179.2°	180.0°
C	N	C1	C2	2.3°	0.0°
N	C	H10	H11	120.0°	120.1°
N	C	H10	H12	120.0°	119.9°
N	C	H11	H12	120.0°	120.0°
O	C1	C2	C3	18.3°	0.0°
O	C1	C2	H8	101.9°	120.0°
O	C1	C2	H9	138.4°	120.0°
CL	C7	C8	C6	179.1°	180.0°
CL	C7	C8	C3	177.6°	179.8°
CL	C7	C6	C5	177.1°	179.9°
CL	C7	C6	H3	2.9°	0.0°
CL	C7	C8	H4	2.4°	0.0°
C1	C2	C3	C8	86.3°	90.0°
C1	C2	C3	H8	120.1°	120.0°
C1	C2	C3	H9	120.2°	120.0°
C1	C2	C3	C4	91.8°	90.5°
C1	C2	H8	H9	119.5°	120.0°
C16	C15	C14	H14	179.8°	180.0°
C7	C8	C3	H4	180.0°	179.8°
C7	C8	C3	C2	178.0°	180.0°
C7	C8	C3	C4	0.2°	0.5°
C8	C7	C6	C5	2.0°	0.1°
C8	C7	C6	H3	177.9°	180.0°
C3	C8	C7	C6	1.5°	0.2°
C8	C3	C2	C4	178.1°	179.5°
C8	C3	C4	C5	1.2°	0.5°
C8	C3	C4	H1	178.8°	179.8°
C8	C3	C2	H8	153.6°	150.1°
C8	C3	C2	H9	33.9°	30.0°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	C4	0.9°	0.1°
C7	C6	C5	H2	179.1°	180.0°
C6	C7	C8	H4	178.5°	180.0°
C2	C3	C4	C5	176.9°	179.9°
C2	C3	C4	H1	3.1°	0.3°
C2	C3	C8	H4	2.0°	0.2°
C3	C2	H8	H9	119.5°	120.0°
C3	C4	C5	C6	0.7°	0.3°
C3	C4	C5	H1	180.0°	179.6°
C3	C4	C5	H2	179.3°	179.8°
C4	C3	C8	H4	179.8°	179.8°
C4	C3	C2	H8	28.3°	29.5°
C4	C3	C2	H9	148.0°	149.5°
C6	C5	C4	H2	180.0°	179.9°
C6	C5	C4	H1	179.3°	180.0°
C4	C5	C6	H3	179.0°	180.0°
H1	C4	C5	H2	0.7°	0.2°
H2	C5	C6	H3	1.0°	0.1°
H6	C13	C14	H14	0.8°	0.1°
H7	C15	C16	H13	0.7°	0.1°
H7	C15	C14	H14	0.2°	0.1°
H10	C	H11	H12	120.0°	119.9°

Release date:	2023-11-08
Definition date:	2023-08-16
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GES