A1B2E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.32Å
O	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.53Å
C3	C4	sing	1.50Å	1.51Å
C4	O1	doub	1.21Å	1.22Å
N1	C4	sing	1.33Å	1.36Å
C5	N1	sing	1.47Å	1.46Å
C6	C5	sing	1.51Å	1.50Å
C6	N2	doub	1.30Å	1.29Å	Aromatic
N2	O2	sing	1.41Å	1.44Å	Aromatic
O2	C7	sing	1.35Å	1.36Å	Aromatic
C7	C8	doub	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.38Å	Aromatic
C10	C11	sing	1.37Å	1.39Å	Aromatic
C11	C12	doub	1.40Å	1.39Å	Aromatic
C12	C6	sing	1.47Å	1.46Å	Aromatic
C7	C12	sing	1.41Å	1.39Å	Aromatic
C13	N1	sing	1.46Å	1.47Å
C1	C13	sing	1.53Å	1.54Å
C5	H8	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C8	H9	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C13	H14	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H2	sing	0.97Å	1.00Å
N	H1	sing	0.97Å	1.00Å
C11	H12	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	122.7°	120.0°
N	C	C1	116.2°	120.0°
C	N	H2	120.0°	120.0°
C	N	H1	120.0°	120.0°
O	C	C1	121.1°	120.0°
C	C1	C2	111.1°	109.6°
C	C1	C13	110.3°	109.8°
C	C1	H	108.8°	109.8°
C1	C2	C3	110.0°	108.7°
C2	C1	C13	109.5°	109.0°
C1	C2	H4	109.3°	109.3°
C1	C2	H3	109.3°	109.8°
C2	C1	H	108.5°	109.6°
C2	C3	C4	114.4°	109.9°
C2	C3	H6	108.2°	109.3°
C2	C3	H5	108.2°	109.3°
C3	C2	H4	109.3°	109.7°
C3	C2	H3	109.3°	109.7°
C3	C4	O1	119.6°	118.2°
C3	C4	N1	117.9°	123.5°
C4	C3	H6	108.2°	109.5°
C4	C3	H5	108.2°	109.4°
O1	C4	N1	122.4°	118.3°
C4	N1	C5	118.7°	117.9°
C4	N1	C13	127.3°	124.1°
N1	C5	C6	115.6°	109.5°
C5	N1	C13	113.4°	117.9°
N1	C5	H8	107.9°	109.4°
N1	C5	H7	107.9°	109.4°
C5	C6	N2	123.5°	126.2°
C5	C6	C12	124.6°	126.3°
C6	C5	H8	107.9°	109.5°
C6	C5	H7	107.9°	109.5°
C6	N2	O2	107.4°	109.7°
N2	C6	C12	111.5°	107.5°
N2	O2	C7	107.4°	109.3°
O2	C7	C8	126.5°	133.5°
O2	C7	C12	110.3°	107.1°
C7	C8	C9	117.7°	119.8°
C8	C7	C12	123.0°	119.4°
C7	C8	H9	121.2°	120.1°
C8	C9	C10	120.6°	120.6°
C9	C8	H9	121.2°	120.1°
C8	C9	H10	119.7°	119.7°
C9	C10	C11	120.7°	120.5°
C9	C10	H11	119.6°	119.7°
C10	C9	H10	119.7°	119.7°
C10	C11	C12	119.6°	119.8°
C11	C10	H11	119.7°	119.8°
C10	C11	H12	120.2°	120.2°
C11	C12	C6	137.8°	133.8°
C11	C12	C7	118.3°	119.9°
C12	C11	H12	120.2°	120.1°
C6	C12	C7	103.3°	106.4°
N1	C13	C1	112.5°	110.5°
N1	C13	H14	108.7°	109.3°
N1	C13	H13	108.7°	109.2°
C1	C13	H14	108.7°	109.4°
C1	C13	H13	108.7°	109.1°
C13	C1	H	108.5°	109.0°
H8	C5	H7	109.5°	109.5°
H14	C13	H13	109.5°	109.3°
H6	C3	H5	109.5°	109.4°
H4	C2	H3	109.5°	109.7°
H2	N	H1	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	179.0°	180.0°
N	C	C1	C2	114.7°	60.0°
N	C	C1	C13	123.7°	179.7°
N	C	C1	H	4.7°	60.4°
C	N	H2	H1	180.0°	179.9°
O	C	C1	C2	64.4°	120.0°
O	C	C1	C13	57.3°	0.3°
O	C	C1	H	176.3°	119.6°
O	C	N	H2	0.0°	180.0°
O	C	N	H1	180.0°	0.1°
C	C1	C2	C13	122.1°	120.2°
C	C1	C2	H	119.5°	120.5°
C	C1	C2	C3	176.9°	172.7°
C	C1	C13	N1	165.6°	170.5°
C	C1	C13	H	119.1°	120.3°
C	C1	C13	H14	74.0°	69.2°
C	C1	C13	H13	45.1°	50.4°
C	C1	C2	H4	56.8°	67.6°
C	C1	C2	H3	63.0°	52.7°
C1	C	N	H2	179.0°	0.0°
C1	C	N	H1	1.0°	180.0°
C1	C2	C3	H4	120.1°	119.4°
C1	C2	C3	H3	120.1°	120.1°
C1	C2	C3	C4	48.2°	48.6°
C2	C1	C13	N1	43.0°	50.4°
C2	C1	C13	H	118.3°	119.6°
C2	C1	C13	H14	163.4°	170.7°
C2	C1	C13	H13	77.5°	69.7°
C1	C2	C3	H6	72.5°	168.8°
C1	C2	C3	H5	168.9°	71.5°
C1	C2	H4	H3	119.7°	120.4°
C2	C3	C4	H6	120.7°	120.1°
C2	C3	C4	H5	120.7°	120.0°
C2	C3	C4	O1	159.0°	162.4°
C2	C3	C4	N1	17.4°	17.6°
C3	C2	C1	C13	61.0°	67.1°
C2	C3	H6	H5	117.8°	119.7°
C3	C2	H4	H3	119.7°	120.5°
C3	C2	C1	H	57.4°	52.2°
C3	C4	O1	N1	176.2°	180.0°
C3	C4	N1	C5	169.8°	177.8°
C3	C4	N1	C13	0.7°	2.5°
C4	C3	H6	H5	117.7°	119.9°
C4	C3	C2	H4	168.3°	70.8°
C4	C3	C2	H3	71.8°	168.7°
O1	C4	N1	C5	6.5°	2.2°
O1	C4	N1	C13	177.0°	177.5°
O1	C4	C3	H6	80.3°	42.4°
O1	C4	C3	H5	38.2°	77.6°
C4	N1	C5	C13	171.7°	179.8°
C4	N1	C5	C6	75.5°	90.0°
C4	N1	C13	C1	12.9°	19.0°
C4	N1	C5	H8	45.4°	150.0°
C4	N1	C5	H7	163.6°	30.0°
C4	N1	C13	H14	133.4°	139.4°
C4	N1	C13	H13	107.5°	101.0°
N1	C4	C3	H6	103.3°	137.7°
N1	C4	C3	H5	138.1°	102.4°
N1	C5	C6	H8	120.9°	120.0°
N1	C5	C6	H7	120.9°	120.0°
N1	C5	C6	N2	159.9°	90.0°
N1	C5	C6	C12	27.8°	89.7°
C5	N1	C13	C1	176.2°	161.2°
N1	C5	H8	H7	117.2°	120.0°
C5	N1	C13	H14	55.7°	40.9°
C5	N1	C13	H13	63.4°	78.7°
C5	C6	N2	C12	173.2°	179.8°
C5	C6	N2	O2	171.9°	180.0°
C5	C6	C12	C11	16.7°	0.0°
C5	C6	C12	C7	171.8°	180.0°
C6	C5	N1	C13	112.8°	89.8°
C6	C5	H8	H7	117.2°	120.1°
C6	N2	O2	C7	0.8°	0.1°
N2	C6	C12	C11	170.2°	179.7°
N2	C6	C12	C7	1.3°	0.3°
N2	C6	C5	H8	39.0°	30.0°
N2	C6	C5	H7	79.2°	150.0°
N2	O2	C7	C8	175.6°	179.8°
O2	N2	C6	C12	1.3°	0.2°
N2	O2	C7	C12	0.0°	0.0°
O2	C7	C8	C12	175.0°	179.8°
O2	C7	C8	C9	172.9°	179.8°
O2	C7	C12	C11	172.8°	179.8°
O2	C7	C12	C6	0.7°	0.2°
O2	C7	C8	H9	7.1°	0.2°
C7	C8	C9	H9	180.0°	180.0°
C7	C8	C9	C10	0.3°	0.0°
C8	C7	C12	C11	3.0°	0.0°
C8	C7	C12	C6	176.5°	180.0°
C7	C8	C9	H10	179.7°	180.0°
C8	C9	C10	H10	180.0°	179.9°
C8	C9	C10	C11	1.8°	0.1°
C9	C8	C7	C12	2.1°	0.0°
C8	C9	C10	H11	178.2°	180.0°
C9	C10	C11	H11	180.0°	179.9°
C9	C10	C11	C12	0.9°	0.1°
C10	C9	C8	H9	179.7°	180.0°
C9	C10	C11	H12	179.1°	180.0°
C10	C11	C12	H12	180.0°	179.9°
C10	C11	C12	C6	171.9°	180.0°
C10	C11	C12	C7	1.4°	0.1°
C11	C10	C9	H10	178.2°	180.0°
C11	C12	C6	C7	171.5°	180.0°
C12	C11	C10	H11	179.1°	180.0°
C12	C6	C5	H8	148.7°	150.3°
C12	C6	C5	H7	93.1°	30.3°
C6	C12	C11	H12	8.1°	0.0°
C12	C7	C8	H9	177.9°	180.0°
C7	C12	C11	H12	178.6°	180.0°
N1	C13	C1	H14	120.5°	120.3°
N1	C13	C1	H13	120.4°	120.1°
C13	N1	C5	H8	126.3°	30.2°
C13	N1	C5	H7	8.1°	150.2°
N1	C13	H14	H13	118.6°	119.5°
N1	C13	C1	H	75.3°	69.2°
C1	C13	H14	H13	118.6°	119.4°
C13	C1	C2	H4	179.0°	52.6°
C13	C1	C2	H3	59.1°	173.0°
H9	C8	C9	H10	0.3°	0.1°
H11	C10	C11	H12	0.9°	0.1°
H11	C10	C9	H10	1.8°	0.1°
H14	C13	C1	H	45.1°	51.1°
H13	C13	C1	H	164.2°	170.7°
H6	C3	C2	H4	47.6°	49.3°
H6	C3	C2	H3	167.4°	71.2°
H5	C3	C2	H4	71.0°	169.1°
H5	C3	C2	H3	48.9°	48.6°
H4	C2	C1	H	62.7°	171.9°
H3	C2	C1	H	177.5°	67.8°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I41