NRC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C6	doub	1.32Å	1.34Å	Aromatic
N1	C5	sing	1.32Å	1.34Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.40Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C4	C8	sing	1.39Å	1.41Å	Aromatic
C4	N	sing	1.40Å	1.42Å
C8	C9	sing	1.51Å	1.51Å
N	C3	sing	1.35Å	1.35Å
O2	C3	doub	1.21Å	1.23Å
CL	C14	sing	1.74Å	1.74Å
C3	C2	sing	1.51Å	1.55Å
C14	C15	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C2	C10	sing	1.51Å	1.53Å
C2	C1	sing	1.51Å	1.52Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C1	O1	doub	1.21Å	1.20Å
C1	O	sing	1.34Å	1.34Å
O	C	sing	1.45Å	1.45Å
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
N	H12	sing	0.97Å	1.00Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	N1	C5	117.3°	121.9°
N1	C6	C7	123.5°	120.9°
N1	C6	H2	118.3°	119.6°
N1	C5	C4	123.5°	120.6°
N1	C5	H1	118.2°	119.7°
C6	C7	C8	119.7°	119.3°
C7	C6	H2	118.2°	119.5°
C6	C7	H3	120.2°	120.4°
C5	C4	C8	118.6°	119.0°
C5	C4	N	121.5°	120.5°
C4	C5	H1	118.3°	119.7°
C7	C8	C4	117.4°	118.3°
C7	C8	C9	120.6°	120.8°
C8	C7	H3	120.2°	120.4°
C8	C4	N	119.8°	120.5°
C4	C8	C9	121.9°	120.8°
C4	N	C3	122.3°	120.0°
C4	N	H12	118.9°	120.0°
C8	C9	H13	109.5°	109.4°
C8	C9	H14	109.5°	109.5°
C8	C9	H15	109.5°	109.5°
N	C3	O2	123.4°	120.0°
N	C3	C2	114.7°	120.0°
C3	N	H12	118.9°	120.0°
O2	C3	C2	121.9°	120.0°
CL	C14	C15	118.8°	120.0°
CL	C14	C13	119.4°	120.0°
C3	C2	C10	108.8°	109.4°
C3	C2	C1	109.8°	109.5°
C3	C2	H8	109.1°	109.5°
C15	C14	C13	121.8°	120.0°
C14	C15	C10	119.6°	120.0°
C14	C15	H5	120.2°	120.0°
C14	C13	C12	118.7°	120.0°
C14	C13	H4	120.7°	120.0°
C15	C10	C2	119.9°	120.0°
C15	C10	C11	119.0°	120.1°
C10	C15	H5	120.2°	120.0°
C13	C12	C11	120.2°	120.0°
C12	C13	H4	120.6°	120.0°
C13	C12	H6	119.9°	120.0°
C10	C2	C1	110.3°	109.5°
C2	C10	C11	120.9°	119.9°
C10	C2	H8	109.4°	109.5°
C2	C1	O1	124.8°	120.0°
C2	C1	O	110.6°	120.0°
C1	C2	H8	109.4°	109.5°
C10	C11	C12	120.7°	120.0°
C10	C11	H7	119.6°	120.1°
C11	C12	H6	119.9°	120.0°
C12	C11	H7	119.7°	119.9°
O1	C1	O	124.6°	120.0°
C1	O	C	116.8°	117.0°
O	C	H9	109.5°	109.5°
O	C	H10	109.5°	109.5°
O	C	H11	109.4°	109.5°
H9	C	H10	109.5°	109.5°
H9	C	H11	109.4°	109.4°
H10	C	H11	109.5°	109.5°
H13	C9	H14	109.4°	109.5°
H13	C9	H15	109.5°	109.5°
H14	C9	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C6	C7	H2	180.0°	180.0°
C6	N1	C5	C4	0.1°	0.0°
N1	C6	C7	C8	0.1°	0.1°
C6	N1	C5	H1	179.9°	180.0°
N1	C6	C7	H3	179.9°	179.9°
C5	N1	C6	C7	0.2°	0.0°
N1	C5	C4	H1	180.0°	180.0°
N1	C5	C4	C8	0.4°	0.0°
N1	C5	C4	N	175.9°	180.0°
C5	N1	C6	H2	179.8°	180.0°
C6	C7	C8	H3	180.0°	179.9°
C6	C7	C8	C4	0.2°	0.1°
C6	C7	C8	C9	178.0°	180.0°
C5	C4	C8	C7	0.4°	0.0°
C5	C4	C8	N	176.3°	180.0°
C5	C4	C8	C9	178.2°	180.0°
C5	C4	N	C3	78.3°	34.5°
C5	C4	N	H12	101.6°	145.4°
C7	C8	C4	C9	177.8°	179.9°
C7	C8	C4	N	175.9°	179.9°
C8	C7	C6	H2	179.9°	180.0°
C7	C8	C9	H13	91.1°	90.1°
C7	C8	C9	H14	148.9°	29.9°
C7	C8	C9	H15	28.9°	149.9°
C8	C4	N	C3	97.9°	145.5°
C8	C4	C5	H1	179.6°	180.0°
C4	C8	C7	H3	179.8°	180.0°
C8	C4	N	H12	82.2°	34.6°
C4	C8	C9	H13	91.1°	90.0°
C4	C8	C9	H14	28.9°	150.0°
C4	C8	C9	H15	148.8°	30.0°
N	C4	C8	C9	1.9°	0.0°
C4	N	C3	H12	180.0°	179.9°
C4	N	C3	O2	3.5°	4.4°
C4	N	C3	C2	176.3°	175.6°
N	C4	C5	H1	4.1°	0.0°
C9	C8	C7	H3	2.0°	0.1°
C8	C9	H13	H14	120.0°	120.0°
C8	C9	H13	H15	120.0°	120.0°
C8	C9	H14	H15	120.0°	120.0°
N	C3	O2	C2	179.8°	180.0°
N	C3	C2	C10	154.4°	180.0°
N	C3	C2	C1	84.8°	60.0°
N	C3	C2	H8	35.1°	60.0°
O2	C3	C2	C10	25.8°	0.0°
O2	C3	C2	C1	95.0°	120.0°
O2	C3	C2	H8	145.1°	120.0°
O2	C3	N	H12	176.5°	175.6°
CL	C14	C15	C13	176.9°	180.0°
CL	C14	C15	C10	175.3°	180.0°
CL	C14	C13	C12	175.8°	179.9°
CL	C14	C13	H4	4.2°	0.0°
CL	C14	C15	H5	4.7°	0.1°
C3	C2	C10	C15	92.5°	60.2°
C3	C2	C10	C1	120.4°	120.0°
C3	C2	C10	H8	119.1°	120.0°
C3	C2	C1	H8	119.7°	120.0°
C3	C2	C10	C11	82.6°	120.0°
C3	C2	C1	O1	15.3°	120.0°
C3	C2	C1	O	166.8°	60.0°
C2	C3	N	H12	3.7°	4.4°
C14	C15	C10	H5	180.0°	180.0°
C15	C14	C13	C12	1.2°	0.1°
C14	C15	C10	C2	173.8°	179.7°
C14	C15	C10	C11	1.4°	0.0°
C15	C14	C13	H4	178.9°	179.9°
C13	C14	C15	C10	1.6°	0.0°
C14	C13	C12	H4	180.0°	179.9°
C14	C13	C12	C11	0.5°	0.1°
C13	C14	C15	H5	178.3°	180.0°
C14	C13	C12	H6	179.5°	180.0°
C15	C10	C2	C11	175.1°	179.8°
C15	C10	C2	C1	147.1°	59.7°
C15	C10	C11	C12	0.8°	0.1°
C15	C10	C11	H7	179.2°	180.0°
C15	C10	C2	H8	26.6°	179.8°
C13	C12	C11	C10	0.3°	0.1°
C13	C12	C11	H6	180.0°	179.9°
C13	C12	C11	H7	179.7°	179.9°
C10	C2	C1	H8	120.4°	120.0°
C2	C10	C11	C12	174.4°	179.7°
C10	C2	C1	O1	104.5°	0.0°
C10	C2	C1	O	73.3°	180.0°
C2	C10	C15	H5	6.2°	0.3°
C2	C10	C11	H7	5.6°	0.3°
C1	C2	C10	C11	37.9°	120.0°
C2	C1	O1	O	177.5°	180.0°
C2	C1	O	C	168.7°	180.0°
C10	C11	C12	H7	180.0°	180.0°
C11	C10	C15	H5	178.6°	180.0°
C10	C11	C12	H6	179.7°	180.0°
C11	C10	C2	H8	158.3°	0.0°
C11	C12	C13	H4	179.5°	180.0°
O1	C1	O	C	9.2°	0.1°
O1	C1	C2	H8	135.0°	120.0°
O	C1	C2	H8	47.1°	60.0°
C1	O	C	H9	180.0°	60.0°
C1	O	C	H10	60.0°	60.1°
C1	O	C	H11	60.0°	179.9°
O	C	H9	H10	120.0°	120.1°
O	C	H9	H11	120.0°	120.0°
O	C	H10	H11	120.0°	120.0°
H2	C6	C7	H3	0.1°	0.1°
H4	C13	C12	H6	0.5°	0.1°
H6	C12	C11	H7	0.3°	0.0°
H9	C	H10	H11	120.0°	119.9°
H13	C9	H14	H15	120.0°	120.1°

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