A1B1N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.44Å
O	C1	sing	1.36Å	1.36Å
C1	N	doub	1.32Å	1.33Å	Aromatic
N	C2	sing	1.32Å	1.34Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.38Å	Aromatic
C1	C5	sing	1.40Å	1.41Å	Aromatic
C5	N1	sing	1.40Å	1.42Å
N1	C6	sing	1.35Å	1.37Å
O1	C6	doub	1.22Å	1.23Å
C6	N2	sing	1.35Å	1.36Å
N2	C7	sing	1.47Å	1.48Å
C7	C8	sing	1.55Å	1.51Å
C8	C9	sing	1.55Å	1.55Å
C9	C10	sing	1.51Å	1.52Å
N3	C10	sing	1.35Å	1.32Å
C10	O2	doub	1.21Å	1.25Å
C11	C9	sing	1.54Å	1.53Å
N2	C11	sing	1.47Å	1.47Å
N1	H7	sing	0.97Å	1.00Å
N3	H13	sing	0.97Å	1.00Å
N3	H12	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C9	H	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	117.7°	117.0°
O	C	H2	109.5°	109.5°
O	C	H1	109.5°	109.4°
O	C	H3	109.5°	109.5°
O	C1	N	120.7°	119.7°
O	C1	C5	116.4°	119.7°
C1	N	C2	117.1°	121.7°
N	C1	C5	122.9°	120.6°
N	C2	C3	123.9°	121.0°
N	C2	H4	118.0°	119.6°
C2	C3	C4	119.1°	119.3°
C2	C3	H5	120.4°	120.3°
C3	C2	H4	118.0°	119.4°
C3	C4	C5	117.8°	118.4°
C3	C4	H6	121.1°	120.8°
C4	C3	H5	120.5°	120.3°
C4	C5	C1	119.1°	119.0°
C4	C5	N1	123.2°	120.5°
C5	C4	H6	121.1°	120.8°
C1	C5	N1	117.7°	120.5°
C5	N1	C6	122.5°	120.0°
C5	N1	H7	118.8°	120.0°
N1	C6	O1	121.3°	120.0°
N1	C6	N2	116.2°	120.0°
C6	N1	H7	118.7°	120.1°
O1	C6	N2	122.5°	120.0°
C6	N2	C7	121.7°	125.7°
C6	N2	C11	125.2°	125.6°
N2	C7	C8	103.0°	104.8°
C7	N2	C11	112.3°	108.7°
N2	C7	H8	111.0°	110.4°
N2	C7	H9	111.0°	110.4°
C7	C8	C9	103.7°	101.5°
C8	C7	H8	111.1°	110.4°
C8	C7	H9	111.1°	110.4°
C7	C8	H10	110.9°	111.0°
C7	C8	H11	110.9°	111.0°
C8	C9	C10	118.1°	110.7°
C8	C9	C11	101.7°	103.0°
C9	C8	H10	110.9°	111.0°
C9	C8	H11	110.9°	111.0°
C8	C9	H	107.4°	110.7°
C9	C10	N3	116.2°	120.0°
C9	C10	O2	121.5°	120.0°
C10	C9	C11	113.7°	110.7°
C10	C9	H	107.8°	110.6°
N3	C10	O2	122.3°	120.0°
C10	N3	H13	120.0°	120.0°
C10	N3	H12	120.0°	120.0°
C9	C11	N2	102.7°	107.2°
C11	C9	H	107.6°	110.9°
C9	C11	H14	111.1°	109.9°
C9	C11	H15	111.1°	109.9°
N2	C11	H14	111.1°	109.8°
N2	C11	H15	111.1°	110.0°
H13	N3	H12	120.0°	120.0°
H8	C7	H9	109.5°	110.3°
H10	C8	H11	109.5°	111.0°
H14	C11	H15	109.5°	109.9°
H2	C	H1	109.5°	109.4°
H2	C	H3	109.5°	109.5°
H1	C	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	N	0.2°	0.0°
C	O	C1	C5	177.9°	180.0°
O	C	H2	H1	120.0°	120.0°
O	C	H2	H3	120.0°	120.1°
O	C	H1	H3	120.0°	120.1°
O	C1	N	C5	177.5°	180.0°
O	C1	N	C2	177.8°	179.4°
O	C1	C5	C4	178.3°	180.0°
O	C1	C5	N1	0.1°	0.0°
C1	O	C	H2	180.0°	60.1°
C1	O	C	H1	60.0°	180.0°
C1	O	C	H3	60.0°	60.0°
C1	N	C2	C3	0.2°	0.9°
N	C1	C5	C4	0.7°	0.0°
N	C1	C5	N1	177.4°	180.0°
C1	N	C2	H4	179.8°	179.7°
N	C2	C3	H4	180.0°	179.4°
N	C2	C3	C4	0.5°	0.6°
C2	N	C1	C5	0.4°	0.6°
N	C2	C3	H5	179.5°	179.5°
C2	C3	C4	H5	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.1°
C2	C3	C4	H6	179.9°	179.7°
C3	C4	C5	H6	180.0°	179.8°
C3	C4	C5	C1	0.4°	0.2°
C3	C4	C5	N1	177.6°	179.7°
C4	C3	C2	H4	179.5°	180.0°
C4	C5	C1	N1	178.1°	179.9°
C4	C5	N1	C6	99.2°	24.6°
C4	C5	N1	H7	80.8°	155.2°
C5	C4	C3	H5	179.9°	180.0°
C1	C5	N1	C6	82.7°	155.5°
C1	C5	N1	H7	97.2°	24.8°
C1	C5	C4	H6	179.6°	180.0°
C5	N1	C6	H7	180.0°	179.7°
C5	N1	C6	O1	13.4°	5.8°
C5	N1	C6	N2	168.3°	174.1°
N1	C5	C4	H6	2.4°	0.1°
N1	C6	O1	N2	178.2°	179.9°
N1	C6	N2	C7	178.9°	0.1°
N1	C6	N2	C11	9.9°	180.0°
O1	C6	N2	C7	2.7°	179.9°
O1	C6	N2	C11	171.8°	0.1°
O1	C6	N1	H7	166.7°	174.4°
C6	N2	C7	C11	170.3°	179.9°
C6	N2	C7	C8	178.9°	155.9°
C6	N2	C11	C9	152.9°	179.0°
N2	C6	N1	H7	11.7°	5.6°
C6	N2	C7	H8	62.2°	85.2°
C6	N2	C7	H9	59.9°	37.1°
C6	N2	C11	H14	88.2°	59.6°
C6	N2	C11	H15	34.0°	61.5°
N2	C7	C8	H8	118.9°	118.9°
N2	C7	C8	H9	118.9°	118.9°
N2	C7	C8	C9	30.4°	37.0°
C7	N2	C11	C9	17.0°	1.1°
N2	C7	H8	H9	123.0°	122.3°
N2	C7	C8	H10	88.7°	81.0°
N2	C7	C8	H11	149.4°	155.1°
C7	N2	C11	H14	101.9°	120.5°
C7	N2	C11	H15	136.0°	118.4°
C7	C8	C9	H10	119.1°	118.1°
C7	C8	C9	H11	119.1°	118.1°
C7	C8	C9	C10	166.0°	153.9°
C7	C8	C9	C11	40.9°	35.5°
C8	C7	N2	C11	8.5°	24.2°
C8	C7	H8	H9	123.1°	122.3°
C7	C8	H10	H11	122.7°	123.9°
C7	C8	C9	H	72.0°	83.0°
C8	C9	C10	C11	118.9°	113.6°
C8	C9	C10	H	121.9°	123.1°
C8	C9	C10	N3	54.6°	179.9°
C8	C9	C10	O2	125.6°	0.0°
C8	C9	C11	H	112.8°	118.4°
C8	C9	C11	N2	34.7°	22.1°
C9	C8	C7	H8	149.3°	81.9°
C9	C8	C7	H9	88.6°	155.9°
C9	C8	H10	H11	122.7°	123.9°
C8	C9	C11	H14	84.2°	97.2°
C8	C9	C11	H15	153.6°	141.8°
C9	C10	N3	O2	179.8°	180.0°
C10	C9	C11	H	119.3°	123.2°
C10	C9	C11	N2	162.7°	140.5°
C9	C10	N3	H13	179.8°	179.9°
C9	C10	N3	H12	0.2°	0.1°
C10	C9	C8	H10	46.9°	35.9°
C10	C9	C8	H11	75.0°	88.0°
C10	C9	C11	H14	43.7°	21.2°
C10	C9	C11	H15	78.4°	99.8°
N3	C10	C9	C11	64.3°	66.5°
C10	N3	H13	H12	179.9°	179.9°
N3	C10	C9	H	176.5°	56.9°
O2	C10	C9	C11	115.4°	113.6°
O2	C10	N3	H13	0.0°	0.1°
O2	C10	N3	H12	180.0°	179.9°
O2	C10	C9	H	3.8°	123.1°
C9	C11	N2	H14	118.9°	119.4°
C9	C11	N2	H15	118.9°	119.5°
C11	C9	C8	H10	78.2°	82.6°
C11	C9	C8	H11	159.9°	153.6°
C9	C11	H14	H15	123.1°	121.1°
C11	N2	C7	H8	127.5°	94.7°
C11	N2	C7	H9	110.4°	143.0°
N2	C11	C9	H	78.1°	96.3°
N2	C11	H14	H15	123.1°	121.2°
H6	C4	C3	H5	0.1°	0.2°
H8	C7	C8	H10	30.2°	160.1°
H8	C7	C8	H11	91.6°	36.2°
H9	C7	C8	H10	152.3°	37.9°
H9	C7	C8	H11	30.5°	86.0°
H10	C8	C9	H	168.9°	158.9°
H11	C8	C9	H	47.0°	35.0°
H	C9	C11	H14	163.0°	144.4°
H	C9	C11	H15	40.9°	23.4°
H2	C	H1	H3	120.0°	120.0°
H5	C3	C2	H4	0.5°	0.1°

Release date:	2025-04-02
Definition date:	2025-03-19
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I3F