A1BTD

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	1.37Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C7	N	sing	1.46Å	1.47Å
N	C8	sing	1.47Å	1.47Å
C8	C9	sing	1.55Å	1.53Å
C10	C9	sing	1.51Å	1.52Å
N1	C10	sing	1.35Å	1.33Å
O1	C10	doub	1.21Å	1.24Å
C9	C11	sing	1.55Å	1.53Å
C11	C12	sing	1.51Å	1.50Å
N	C12	sing	1.34Å	1.35Å
C12	O2	doub	1.21Å	1.22Å
N1	H13	sing	0.97Å	1.00Å
N1	H12	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C7	H9	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C9	H	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	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	H3	109.5°	109.5°
O	C	H2	109.5°	109.4°
O	C	H1	109.5°	109.4°
O	C1	C2	124.0°	120.1°
O	C1	C6	114.9°	120.0°
C1	C2	C3	119.6°	120.0°
C2	C1	C6	121.1°	119.9°
C1	C2	H4	120.2°	120.0°
C2	C3	C4	120.3°	120.1°
C2	C3	H5	119.9°	120.0°
C3	C2	H4	120.2°	120.0°
C3	C4	C5	120.2°	120.1°
C3	C4	H6	119.9°	120.0°
C4	C3	H5	119.8°	119.9°
C4	C5	C6	120.7°	120.0°
C5	C4	H6	119.9°	119.9°
C4	C5	H7	119.7°	120.0°
C5	C6	C1	118.2°	120.0°
C5	C6	C7	122.6°	120.0°
C6	C5	H7	119.7°	120.0°
C1	C6	C7	119.2°	120.0°
C6	C7	N	113.7°	109.5°
C6	C7	H9	108.4°	109.5°
C6	C7	H8	108.4°	109.5°
C7	N	C8	121.0°	124.4°
C7	N	C12	125.8°	124.3°
N	C7	H9	108.4°	109.5°
N	C7	H8	108.4°	109.5°
N	C8	C9	101.6°	105.5°
C8	N	C12	113.0°	111.3°
N	C8	H11	111.4°	110.3°
N	C8	H10	111.4°	110.3°
C8	C9	C10	111.9°	110.9°
C8	C9	C11	102.8°	101.8°
C9	C8	H11	111.4°	110.3°
C9	C8	H10	111.4°	110.2°
C8	C9	H	108.9°	110.9°
C9	C10	N1	115.6°	120.0°
C9	C10	O1	121.2°	120.0°
C10	C9	C11	115.1°	111.0°
C10	C9	H	109.0°	110.9°
N1	C10	O1	123.1°	120.0°
C10	N1	H13	120.0°	120.0°
C10	N1	H12	120.0°	120.0°
C9	C11	C12	102.4°	104.2°
C9	C11	H14	111.2°	110.5°
C9	C11	H15	111.2°	110.6°
C11	C9	H	108.9°	111.0°
C11	C12	N	108.0°	110.1°
C11	C12	O2	126.9°	124.9°
C12	C11	H14	111.2°	110.5°
C12	C11	H15	111.2°	110.5°
N	C12	O2	124.9°	125.0°
H13	N1	H12	120.0°	120.0°
H9	C7	H8	109.4°	109.5°
H11	C8	H10	109.5°	110.2°
H14	C11	H15	109.4°	110.5°
H3	C	H2	109.5°	109.5°
H3	C	H1	109.5°	109.5°
H2	C	H1	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C2	4.6°	0.0°
C	O	C1	C6	176.6°	179.7°
O	C	H3	H2	120.0°	120.0°
O	C	H3	H1	120.0°	120.0°
O	C	H2	H1	120.0°	119.9°
O	C1	C2	C6	178.7°	179.8°
O	C1	C2	C3	179.0°	179.9°
O	C1	C6	C5	178.9°	179.8°
O	C1	C6	C7	0.8°	0.2°
C1	O	C	H3	180.0°	60.0°
C1	O	C	H2	60.0°	60.0°
C1	O	C	H1	60.0°	179.9°
O	C1	C2	H4	1.0°	0.2°
C1	C2	C3	H4	180.0°	179.7°
C1	C2	C3	C4	0.2°	0.6°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	C7	179.6°	180.0°
C1	C2	C3	H5	179.9°	180.0°
C2	C3	C4	H5	180.0°	179.4°
C2	C3	C4	C5	0.1°	0.6°
C3	C2	C1	C6	0.2°	0.3°
C2	C3	C4	H6	179.9°	179.6°
C3	C4	C5	H6	180.0°	179.8°
C3	C4	C5	C6	0.4°	0.3°
C3	C4	C5	H7	179.7°	179.7°
C4	C3	C2	H4	179.9°	179.7°
C4	C5	C6	H7	180.0°	180.0°
C4	C5	C6	C1	0.3°	0.0°
C4	C5	C6	C7	179.9°	180.0°
C5	C4	C3	H5	179.8°	180.0°
C5	C6	C1	C7	179.6°	180.0°
C5	C6	C7	N	10.3°	100.0°
C6	C5	C4	H6	179.6°	179.9°
C5	C6	C7	H9	130.9°	20.0°
C5	C6	C7	H8	110.3°	140.0°
C1	C6	C7	N	170.1°	80.0°
C1	C6	C5	H7	179.7°	180.0°
C1	C6	C7	H9	49.4°	160.0°
C1	C6	C7	H8	69.3°	40.0°
C6	C1	C2	H4	179.8°	180.0°
C6	C7	N	H9	120.6°	120.0°
C6	C7	N	H8	120.6°	120.0°
C6	C7	N	C8	74.1°	90.0°
C6	C7	N	C12	111.4°	90.0°
C7	C6	C5	H7	0.1°	0.0°
C6	C7	H9	H8	118.1°	120.0°
C7	N	C8	C12	175.1°	180.0°
C7	N	C8	C9	165.5°	163.0°
C7	N	C12	C11	172.8°	179.7°
C7	N	C12	O2	2.6°	0.4°
N	C7	H9	H8	118.1°	120.0°
C7	N	C8	H11	46.8°	77.9°
C7	N	C8	H10	75.8°	44.0°
N	C8	C9	H11	118.7°	119.0°
N	C8	C9	H10	118.7°	119.1°
N	C8	C9	C10	156.0°	143.6°
N	C8	C9	C11	32.0°	25.4°
C8	N	C12	C11	2.1°	0.4°
C8	N	C12	O2	177.5°	179.6°
C8	N	C7	H9	46.5°	30.0°
C8	N	C7	H8	165.3°	150.0°
N	C8	H11	H10	123.6°	122.0°
N	C8	C9	H	83.4°	92.7°
C8	C9	C10	C11	116.8°	112.4°
C8	C9	C10	H	120.5°	123.7°
C8	C9	C10	N1	109.5°	180.0°
C8	C9	C10	O1	66.9°	0.0°
C8	C9	C11	H	115.4°	118.1°
C8	C9	C11	C12	33.5°	24.8°
C9	C8	N	C12	19.4°	17.0°
C9	C8	H11	H10	123.7°	121.9°
C8	C9	C11	H14	152.4°	93.9°
C8	C9	C11	H15	85.4°	143.5°
C9	C10	N1	O1	176.3°	179.9°
C10	C9	C11	H	122.8°	123.8°
C10	C9	C11	C12	155.4°	142.9°
C9	C10	N1	H13	176.3°	0.1°
C9	C10	N1	H12	3.7°	179.7°
C10	C9	C8	H11	85.2°	24.5°
C10	C9	C8	H10	37.3°	97.3°
C10	C9	C11	H14	85.8°	24.2°
C10	C9	C11	H15	36.5°	98.4°
N1	C10	C9	C11	133.7°	67.6°
C10	N1	H13	H12	180.0°	179.6°
N1	C10	C9	H	11.0°	56.3°
O1	C10	C9	C11	49.9°	112.4°
O1	C10	N1	H13	0.0°	180.0°
O1	C10	N1	H12	180.0°	0.4°
O1	C10	C9	H	172.6°	123.8°
C9	C11	C12	H14	118.9°	118.7°
C9	C11	C12	H15	118.9°	118.8°
C9	C11	C12	N	22.8°	16.3°
C9	C11	C12	O2	161.9°	163.7°
C11	C9	C8	H11	150.7°	93.6°
C11	C9	C8	H10	86.7°	144.6°
C9	C11	H14	H15	123.2°	122.7°
C11	C12	N	O2	175.4°	180.0°
C12	C11	H14	H15	123.3°	122.6°
C12	C11	C9	H	81.9°	93.3°
C12	N	C7	H9	127.9°	150.0°
C12	N	C7	H8	9.2°	30.0°
C12	N	C8	H11	138.1°	102.0°
C12	N	C8	H10	99.4°	136.1°
N	C12	C11	H14	141.7°	102.4°
N	C12	C11	H15	96.0°	135.0°
O2	C12	C11	H14	43.1°	77.6°
O2	C12	C11	H15	79.2°	45.0°
H6	C4	C5	H7	0.3°	0.1°
H6	C4	C3	H5	0.1°	0.2°
H11	C8	C9	H	35.3°	148.2°
H10	C8	C9	H	157.9°	26.4°
H14	C11	C9	H	37.0°	148.0°
H15	C11	C9	H	159.2°	25.4°
H3	C	H2	H1	120.0°	120.0°
H5	C3	C2	H4	0.1°	0.3°

Release date:	2025-02-26
Definition date:	2025-01-15
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HWA